lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOC(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FRUCKVROBALDJE-BYDLNXCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OCOC(C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: CWFMTHRKTLKOGU-PEVIRZATSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 476.57, ALogP 4.23, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCCC1
InChIKey: HDLWINONZUFKQV-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: UIQMVEYFGZJHCZ-SSTWWWIQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 311.38, ALogP 1.75, HBA 4, HBD 2, PSA 52.93, QED 0.82
Compound (SMILES): C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-NZVBXONLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Mu opioid receptor agonist activity as inhibition of electrically stimulated mysenteric plexus in guinea pig ileum
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(N5CCN(C)CC5)c4)cc3)c2)o1
InChIKey: MKSXAEYEPZJNDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluorescence polarization assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 467.57, ALogP 5.02, HBA 6, HBD 1, PSA 74.5, QED 0.44
Compound (SMILES): COc1cc(Cl)c(C)c2c1N=C(N)NC2C
InChIKey: VZZRHPWRULQIJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 239.71, ALogP 2.27, HBA 4, HBD 2, PSA 59.64, QED 0.79
Compound (SMILES): COc1c(Cl)ccc2c1C(C)NC(N)=N2
InChIKey: JBVXDZODHTVXQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 225.68, ALogP 1.96, HBA 4, HBD 2, PSA 59.64, QED 0.77
Compound (SMILES): CNC1=Nc2c(OC(C)C)cccc2C(C)N1
InChIKey: PGMNDAZLZGOWHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 233.31, ALogP 2.34, HBA 4, HBD 2, PSA 45.65, QED 0.82
Compound (SMILES): CC(C)Oc1cccc2c1N=C(N)NC2C
InChIKey: CWVMKYZWIKCBIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 219.29, ALogP 2.08, HBA 4, HBD 2, PSA 59.64, QED 0.8
Compound (SMILES): C[C@H]1CCCN1CCc1ccc(N(C)C)cc1
InChIKey: KKFGTYGYVFMBON-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 232.37, ALogP 2.78, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(N(C)C)cc1
InChIKey: KKFGTYGYVFMBON-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 232.37, ALogP 2.78, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)c1ccc(CCN2CCCC2)cc1
InChIKey: SXWQIFSKOIOIBA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 340 nM (pChEMBL 6.468999862670898)
Descriptors: MW 218.34, ALogP 2.39, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): c1csc(CCN2CCCC2)c1
InChIKey: GMAAOSZLLPUMBS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 340 nM (pChEMBL 6.468999862670898)
Descriptors: MW 181.3, ALogP 2.39, HBA 2, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): C[C@H]1CCCN1CCc1cccs1
InChIKey: QNDQBBJENCHKTK-JTQLQIEISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 195.33, ALogP 2.77, HBA 2, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1cccs1
InChIKey: QNDQBBJENCHKTK-SNVBAGLBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 195.33, ALogP 2.77, HBA 2, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: DUEOGLDPZSDHOJ-DURBRWELSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as accumulation of cAMP production
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 554.18, ALogP 4.07, HBA 5, HBD 2, PSA 67.92, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KUMVVDGHDQEFOK-KHLMYIKTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Activity at human ORL1-Galpha fusion receptor in COS7 cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 965.21, ALogP -0.68, HBA 11, HBD 15, PSA 387.74, QED 0.03
Compound (SMILES): CCCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WNDQODUGHMFWNT-BYDLNXCSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.34
Compound (SMILES): CCCCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: SWDPRRWCLDGMFD-VHPHCEBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.57, ALogP 4.23, HBA 8, HBD 0, PSA 101.27, QED 0.31
Compound (SMILES): CCCCCCC(=O)OC[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1N2C
InChIKey: HDABHKBEYPDLDS-GKTUAVMOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 412.4, ALogP 6.07, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(Br)s1
InChIKey: FPDOTOGFAZHEPN-UEVCKROQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 546.53, ALogP 4.23, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): CN1C2CCC1[C@@H](COC(=O)CCCCCCCCC(=O)OC[C@@H]1C3CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N3C)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: AMFULWSAWGAJBH-PZAXRMSQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 766.68, ALogP 10.34, HBA 6, HBD 0, PSA 59.08, QED 0.13
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3ccc(OCCNC(=O)/C=C/c4cc(F)cc(F)c4)cc3oc2=O)cc1
InChIKey: OCCKNKZEIGZTKX-XNTDXEJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by spectrofluorimetric method
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 594.66, ALogP 6.97, HBA 5, HBD 1, PSA 71.78, QED 0.1
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3ccc(OCCNC(=O)CCc4ccc(F)c(F)c4)cc3oc2=O)cc1
InChIKey: QTSCLJVLMGAFJO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by spectrofluorimetric method
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 596.67, ALogP 6.89, HBA 5, HBD 1, PSA 71.78, QED 0.12
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3ccc(OCCNC(=O)/C=C/c4ccc(Cl)c(Cl)c4)cc3oc2=O)cc1
InChIKey: ILLXXNMTJSHHII-GZTJUZNOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by spectrofluorimetric method
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 627.57, ALogP 8, HBA 5, HBD 1, PSA 71.78, QED 0.09
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIKey: PKOLTBBFTJODIG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 653.83, ALogP 6.52, HBA 7, HBD 2, PSA 99.15, QED 0.17
Compound (SMILES): CC(C)(C)Cn1cnc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3F)nc21.CS(=O)(=O)O
InChIKey: MDKYZFKCLGOLMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 423.51, ALogP 6.11, HBA 4, HBD 1, PSA 59.39, QED 0.43
Compound (SMILES): CC(C)(C)Cn1cnc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3)nc21.CS(=O)(=O)O
InChIKey: HDOJCTDPMYIXTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 494.4, ALogP 7.65, HBA 4, HBD 1, PSA 59.39, QED 0.28
Compound (SMILES): C[C@@H]1CCCN1CCc1ccns1
InChIKey: BJLCRKGWWZSRIS-SECBINFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 196.32, ALogP 2.17, HBA 3, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): C[C@H]1CCCN1CCc1ccns1
InChIKey: BJLCRKGWWZSRIS-VIFPVBQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 196.32, ALogP 2.17, HBA 3, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCc1ccc(CCN2CCC[C@H]2C)nc1
InChIKey: ZSJJIKXUSRBLQB-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 218.34, ALogP 2.67, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): c1cc(CCN2CCCC2)sn1
InChIKey: GRXWPIZSBSTAQX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 320 nM (pChEMBL 6.494999885559082)
Descriptors: MW 182.29, ALogP 1.78, HBA 3, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1
InChIKey: HBSKTTXZUZBHRU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 425.6, ALogP 4.15, HBA 5, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CN1C2CC[C@@H]1[C@@H](COC(=O)CCC(=O)OC[C@@H]1C3CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S3)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: SFJCDXPAZDITGW-SRDVYLRPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 685.54, ALogP 8.8, HBA 6, HBD 0, PSA 55.84, QED 0.25
Compound (SMILES): O=C(CCC(=O)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)O2
InChIKey: IJTFUKFRQQGBCF-LFWXXOGXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 = 992 nM (pChEMBL 6)
Descriptors: MW 672.5, ALogP 8.89, HBA 6, HBD 0, PSA 61.83, QED 0.25
Compound (SMILES): O=C(CCC(=O)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2)OC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2
InChIKey: KFKKBZNZSBJESZ-LFWXXOGXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 688.57, ALogP 9.6, HBA 6, HBD 0, PSA 52.6, QED 0.24
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3ccc(OCCNC(=O)Cc4cc(F)cc(F)c4)cc3oc2=O)cc1
InChIKey: GRPPZHNSLSWJDA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by spectrofluorimetric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 582.65, ALogP 6.5, HBA 5, HBD 1, PSA 71.78, QED 0.13
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-c5nn[nH]n5)cc4nc3-c3ccccc3)cc2)CC1
InChIKey: BYLSJFOFBQNZSU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 579.67, ALogP 5.62, HBA 8, HBD 2, PSA 121.27, QED 0.26
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4nc3-c3ccccc3)cc2)CC1
InChIKey: CCGCNRFJWOIIDQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 579.67, ALogP 5.62, HBA 8, HBD 2, PSA 121.27, QED 0.26
Compound (SMILES): CNC1=Nc2ccc(Cl)c(Cl)c2C(C)N1
InChIKey: QZNXPVYAMUSJAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 244.13, ALogP 2.86, HBA 3, HBD 2, PSA 36.42, QED 0.74
Compound (SMILES): COc1cccc2c1N=C(N)NC2C
InChIKey: SCKPQZMXGISHHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 191.23, ALogP 1.31, HBA 4, HBD 2, PSA 59.64, QED 0.7
Compound (SMILES): CC(C)(C)Cn1cnc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21.CS(=O)(=O)O
InChIKey: YTSATQUJSSOJNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.52, ALogP 5.97, HBA 4, HBD 1, PSA 59.39, QED 0.46
Compound (SMILES): CC(C)(C)Cn1cnc2ccc(-c3[nH]c(-c4c(F)cccc4Cl)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIKey: KYRBVMSLQPIGDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 459.96, ALogP 6.99, HBA 4, HBD 1, PSA 59.39, QED 0.31
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(OCc2ccccc2)cc1
InChIKey: URXBXRUUVSTMJM-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 295.43, ALogP 4.29, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCc1ccc(CCN2CCCC2)nc1
InChIKey: LTRFAPGENZNRNS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 204.32, ALogP 2.28, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCc1ccc(CCN2CCC[C@@H]2C)nc1
InChIKey: ZSJJIKXUSRBLQB-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 320 nM (pChEMBL 6.494999885559082)
Descriptors: MW 218.34, ALogP 2.67, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CC(C)Cn1cnc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3F)nc21.CS(=O)(=O)O
InChIKey: PBGFFQAZYPZGAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 409.48, ALogP 5.72, HBA 4, HBD 1, PSA 59.39, QED 0.47
Compound (SMILES): C[C@H]1CCCN1CCc1ccncc1
InChIKey: HTPLEJUDOQHUSX-NSHDSACASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki > 320 nM (pChEMBL 6.494999885559082)
Descriptors: MW 190.29, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): C[C@@H]1CCCN1CCc1ccncc1
InChIKey: HTPLEJUDOQHUSX-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 190.29, ALogP 2.11, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): c1cc(CCN2CCCC2)ccn1
InChIKey: GNJYGFKCUMGKOY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 176.26, ALogP 1.72, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CCOCCOc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: OFUJDCGBKGKNKP-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 4.33, HBA 5, HBD 3, PSA 88.02, QED 0.34
Compound (SMILES): O=C(O)COc1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: YETRMICVZUENOQ-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 425.91, ALogP 4.34, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: NCTDWZFQXDIUEY-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 417.55, ALogP 5.12, HBA 3, HBD 3, PSA 69.56, QED 0.4
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: FVKWZPMZEPDGKS-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 457.98, ALogP 4.82, HBA 5, HBD 3, PSA 78.79, QED 0.36
Compound (SMILES): O=C(O)COc1ccc(C(=O)c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: DWACOCWRGJMZMP-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 453.92, ALogP 3.9, HBA 5, HBD 3, PSA 95.86, QED 0.3
Compound (SMILES): O=C(O)COc1ccc(Cc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: XUITYTKWUCWVPD-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.94, ALogP 4.26, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cccc(O)c2)cc1
InChIKey: FNUVWCBUDJAFOI-OQLLNIDSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 276.32, ALogP 1.79, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): Cc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SOHFVFXITPDEDK-MHWRWJLKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 274.35, ALogP 2.39, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): COc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MLUHDVSELBSKPI-MHWRWJLKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.34, ALogP 2.09, HBA 4, HBD 1, PSA 81.75, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](C)[C@@H](O)c1ccccc1
InChIKey: YLAZEWZHIRBZDA-NFBKMPQASA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of aCDase expressed in human HL60 cell extract
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.57, ALogP 5.93, HBA 2, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1Oc1ccccc1
InChIKey: NVVVOWIGYQPMGZ-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 453.54, ALogP 5.71, HBA 4, HBD 3, PSA 78.79, QED 0.27
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIKey: VVJWECBYOVJRAZ-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 459.59, ALogP 5.63, HBA 4, HBD 3, PSA 78.79, QED 0.34
Compound (SMILES): CC(C)COc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: YYWGQQIEIJGWBI-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.55, ALogP 4.95, HBA 4, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(O)cc2)cc1
InChIKey: QEZYWFVOEUVTBF-OQLLNIDSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 276.32, ALogP 1.79, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): CN(C)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PAQQGWPGFHHBBN-GZTJUZNOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 303.39, ALogP 2.15, HBA 4, HBD 1, PSA 75.76, QED 0.88
Compound (SMILES): Cc1cc(=O)oc2cc(N)ccc12
InChIKey: GLNDAGDHSLMOKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 175.19, ALogP 1.68, HBA 3, HBD 1, PSA 56.23, QED 0.49
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCN)C1
InChIKey: AUQMQYVVWRTWCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by wash-resistant binding method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.44, ALogP 2.15, HBA 6, HBD 1, PSA 64.27, QED 0.74
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: PZOXHDZLMHAWOO-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 419.52, ALogP 4.7, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: LHLAOTASUXNYJL-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.99, ALogP 5.77, HBA 3, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): COC(=O)c1cc(/N=C/c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: WPUXDICHLLZBRH-RQZCQDPDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 334.35, ALogP 1.58, HBA 6, HBD 2, PSA 119.05, QED 0.65
Compound (SMILES): COC(=O)c1ccc(/N=C/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CVTWWUQHTBCDEB-LICLKQGHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 318.35, ALogP 1.87, HBA 5, HBD 1, PSA 98.82, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IJEQJCKQAKELNC-OQLLNIDSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 305.32, ALogP 1.99, HBA 5, HBD 1, PSA 115.66, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCO)CCc2cc3ccccc3[nH]2)cc1)NO
InChIKey: FGJCGXHQLHHNFO-MDZDMXLPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 379.46, ALogP 2.72, HBA 4, HBD 4, PSA 88.59, QED 0.26
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCN)C1
InChIKey: BBLNIRABOLSWIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by wash-resistant binding method
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.41, ALogP 1.76, HBA 6, HBD 1, PSA 64.27, QED 0.77
Compound (SMILES): Oc1ccccc1CNCCNCc1ccccc1O
InChIKey: MLFXJCXPSODAIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 272.35, ALogP 1.98, HBA 4, HBD 4, PSA 64.52, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1OC1CCCCC1
InChIKey: RWAABJPWMZNDQM-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 494.03, ALogP 6.28, HBA 4, HBD 3, PSA 78.79, QED 0.29
Compound (SMILES): CC(C)COc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: DEAAXOIQXULJJB-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 467.99, ALogP 5.61, HBA 4, HBD 3, PSA 78.79, QED 0.32
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: FILCWTJCNLYKQZ-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.97, ALogP 5.36, HBA 4, HBD 3, PSA 78.79, QED 0.36
Compound (SMILES): CCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2)n1
InChIKey: QTQBWKGZTBCDEM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPDPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.83, ALogP 3.78, HBA 5, HBD 1, PSA 64.11, QED 0.64
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCc2ccc(OC)cc2)n1
InChIKey: GVHQDMHRJGJQHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPDPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2443 nM (pChEMBL 5.610000133514404)
Descriptors: MW 347.44, ALogP 3.52, HBA 6, HBD 1, PSA 73.34, QED 0.58
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCCc2ccccc2)n1
InChIKey: RGPCIPPBXWHJOD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPDPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.44, ALogP 3.56, HBA 5, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2)cc1
InChIKey: OPUFYXLEFFRGSQ-XNTDXEJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1-catalyzed CO2 hydration preincubated for 10 mins by stopped-flow assay
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 260.32, ALogP 2.08, HBA 3, HBD 1, PSA 72.52, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(F)cc2)cc1
InChIKey: BKZPDMSMFWCHPI-CXUHLZMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 135.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 278.31, ALogP 2.22, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIKey: YWJXCIXBAKGUKZ-HJJNZUOJSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin)
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.27, ALogP -1.2, HBA 9, HBD 5, PSA 145.91, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(CCCc3noc(=O)[nH]3)cc2)CC1
InChIKey: KVCPGCYYXWYSBS-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.74, ALogP 6, HBA 5, HBD 1, PSA 82.44, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(CCc3noc(=O)[nH]3)cc2)CC1
InChIKey: ULHCZVKWOWLTHL-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.71, ALogP 5.61, HBA 5, HBD 1, PSA 82.44, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCC3CC=CCC3)cc(C(F)(F)F)n2)cc1
InChIKey: UOXFFAVXHZCBJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 411.45, ALogP 4.33, HBA 5, HBD 1, PSA 71.95, QED 0.74
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
InChIKey: RSVOVHDOLNWYER-RYZVYYIHSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells assessed as decrease in transformation of [14C]estrone to [14C]-estradiol after 24 hrs by thin layer chromatography
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 405.54, ALogP 4.18, HBA 3, HBD 3, PSA 83.55, QED 0.72
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCN)C1
InChIKey: BWVIYUMPYJOSEV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by wash-resistant binding method
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 254.36, ALogP 0.98, HBA 6, HBD 1, PSA 64.27, QED 0.79
Compound (SMILES): O=C(Cc1ccc(-c2csc(NC(=O)COc3ccccc3)n2)s1)NO
InChIKey: LHWRBBYEMYYRDD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 389.46, ALogP 2.94, HBA 7, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](Cc1ccccc1)[C@@H]2O
InChIKey: BLOLGUACGJBTQO-SKKBRJBHSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity of JEG-3 cells by the compound at 20 uM, activity was determined by considering total labeled estrone ([3H]E1) formed from labeled estrone sulfate ([3H]-E1S)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 362.51, ALogP 5.08, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): COc1cc(CCNC[C@H](O)c2cccc(Cl)c2)ccc1-c1ccc(C(=O)O)cc1
InChIKey: DDDSVPBMTTVIPQ-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 425.91, ALogP 4.58, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2)n1
InChIKey: VMUWYGVIWGRWFR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 351.86, ALogP 4.17, HBA 5, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): COc1ccc(/N=C/c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: GJHBKVIBXKWYDK-LICLKQGHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 320.37, ALogP 2.1, HBA 5, HBD 1, PSA 90.98, QED 0.85
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCc2cccc(Cl)c2)n1
InChIKey: AESHNCRRLLSPTG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPDPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.86, ALogP 4.17, HBA 5, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: QMVIJTCHNUELBZ-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.78, ALogP 7.34, HBA 5, HBD 1, PSA 65.37, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: GECFBNZUIZKPOM-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.73, ALogP 6.56, HBA 5, HBD 1, PSA 65.37, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NC3CCCC3)cc(C(F)(F)F)n2)cc1
InChIKey: GXHXLOMQBVIGJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 475.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 385.41, ALogP 3.92, HBA 5, HBD 1, PSA 71.95, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NC3CCCCC3)cc(C(F)(F)F)n2)cc1
InChIKey: MPDFLWPEZWWSLK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 238.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 399.44, ALogP 4.31, HBA 5, HBD 1, PSA 71.95, QED 0.83
Compound (SMILES): CC(C)CNc1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: BNTGOEPCMBIMOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 789.8 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.4, ALogP 3.63, HBA 5, HBD 1, PSA 71.95, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCC3CCCC3)cc(C(F)(F)F)n2)cc1
InChIKey: WTCWSNZPMYJGPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 4.17, HBA 5, HBD 1, PSA 71.95, QED 0.82
Compound (SMILES): O=C(Cc1ccc(-c2csc(NC(=O)Cc3ccccc3)n2)s1)NO
InChIKey: HUJWYILIOQITFG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 373.46, ALogP 3.1, HBA 6, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2Cl)cc1
InChIKey: IQKCPEMRGFWRHP-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 430.33, ALogP 5.22, HBA 3, HBD 3, PSA 69.56, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c(Cl)c1
InChIKey: IARRSRXBOVXHAU-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.33, ALogP 5.22, HBA 3, HBD 3, PSA 69.56, QED 0.43
Compound (SMILES): COc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: IMKLPAKQJLGLLO-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 425.91, ALogP 4.58, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c(F)c1
InChIKey: XNRSXLNSTYMEFF-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.88, ALogP 4.71, HBA 3, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCc2ccccc2Cl)n1
InChIKey: GCOZWYSMVAXUDI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 351.86, ALogP 4.17, HBA 5, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): CCCSc1nc(NC(C)=O)cc(OCc2ccccc2)n1
InChIKey: GACMOWSTZKJISX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPDPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2445 nM (pChEMBL 5.610000133514404)
Descriptors: MW 317.41, ALogP 3.52, HBA 5, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(/C=N/c2ccc(O)cc2)cc1
InChIKey: JIUBJFJXEOSCTQ-OQLLNIDSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 276.32, ALogP 1.79, HBA 4, HBD 2, PSA 92.75, QED 0.84
Compound (SMILES): COc1ccc(/N=C/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LUJHBBKHUFVFIV-MHWRWJLKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-stimulated PGE2 production
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 290.34, ALogP 2.09, HBA 4, HBD 1, PSA 81.75, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIKey: ADGVIZHVXUKABB-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig pancreatic PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.68, ALogP 5.78, HBA 5, HBD 1, PSA 65.37, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3nc4ccccc4[nH]3)cc(C(F)(F)F)n2)cc1
InChIKey: HXGUASPMWZNLTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.44, ALogP 4.05, HBA 6, HBD 2, PSA 100.63, QED 0.48
Compound (SMILES): CCCCCNc1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: ZQKAMOJUSKAPGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 728.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.43, ALogP 4.17, HBA 5, HBD 1, PSA 71.95, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCc3ccc4ccccc4c3)cc(C(F)(F)F)n2)cc1
InChIKey: DANDLPFZAMNFGZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.48, ALogP 5.33, HBA 5, HBD 1, PSA 71.95, QED 0.44
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: FLWXLMCWOAPBNP-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.91, ALogP 4.88, HBA 3, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1Cl
InChIKey: WEIFZOFGEUQELC-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.33, ALogP 5.22, HBA 3, HBD 3, PSA 69.56, QED 0.43
Compound (SMILES): COc1cc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: IBPCNRNTIRZRJZ-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.91, ALogP 4.58, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): CCCOc1cc(NC(C)=O)nc(SCCC)n1
InChIKey: MFLLCAQHZQKDSI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPDPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5474 nM (pChEMBL 5.260000228881836)
Descriptors: MW 269.37, ALogP 2.73, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): CCCSc1nc(NC(=O)CC)cc(OC)n1
InChIKey: DZGIGWSCYGMAOL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPDPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 255.34, ALogP 2.34, HBA 5, HBD 1, PSA 64.11, QED 0.62