lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)nc21
InChIKey: DORVZIYMQNAKAD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed type inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 472.96, ALogP 2.68, HBA 7, HBD 2, PSA 103.59, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(C)c4)CC3)nc21
InChIKey: JYLMGLUANWRHBN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 452.54, ALogP 2.34, HBA 7, HBD 2, PSA 103.59, QED 0.58
Compound (SMILES): COC(=O)c1cccc2c3c(c(CC(C)C)cc12)C(=O)NC3=O
InChIKey: WJAKEYFSBYCREY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 311.34, ALogP 2.71, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4)CC3)nc21
InChIKey: ARGUMDNARGOSPU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 438.51, ALogP 2.03, HBA 7, HBD 2, PSA 103.59, QED 0.59
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc5nsnc5c4)CC3)nc21
InChIKey: TXKCPYNQAWJPHH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 496.58, ALogP 2.03, HBA 10, HBD 2, PSA 129.37, QED 0.4
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)nc21
InChIKey: NMACYVKZIUOPJV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 472.96, ALogP 2.68, HBA 7, HBD 2, PSA 103.59, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(C)cc(C)c4)CC3)nc21
InChIKey: AFNXXFAUQZBFJV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 466.57, ALogP 2.65, HBA 7, HBD 2, PSA 103.59, QED 0.56
Compound (SMILES): CCCCOc1ccc(CSC(=N)N)cc1Cl
InChIKey: IONZMLSFEITLRK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HTRF assay
Measurement: IC50 = 210000 nM (pChEMBL 3.680000066757202)
Descriptors: MW 272.8, ALogP 3.65, HBA 3, HBD 2, PSA 59.1, QED 0.47
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(Cl)ccc4Cl)CC3)nc21
InChIKey: DMNONMPFWGMRCB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed type inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 507.4, ALogP 3.34, HBA 7, HBD 2, PSA 103.59, QED 0.51
Compound (SMILES): COc1cc2oc(=O)ccc2cc1[C@@H](O)CC(C)C
InChIKey: ZRXJDVGAMZQYJX-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydrase assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 262.31, ALogP 2.88, HBA 4, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(C(F)(F)F)c4)CC3)nc21
InChIKey: USYVBPXJSBDUTJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 506.51, ALogP 3.05, HBA 7, HBD 2, PSA 103.59, QED 0.52
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(I)cc4)CC3)nc21
InChIKey: GYOHNVIPPJBIHB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed type inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 564.41, ALogP 2.63, HBA 7, HBD 2, PSA 103.59, QED 0.37
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(F)cc4)CC3)nc21
InChIKey: LQIPMGMLUCNIGR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.5, ALogP 2.17, HBA 7, HBD 2, PSA 103.59, QED 0.57
Compound (SMILES): COc1cc2c(C)cc3c(c2cc1OC)C(=O)NC3=O
InChIKey: DVMFNLSFJGRPMS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 271.27, ALogP 2.05, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CCc1cc2c(c3cc(OC)c(OC)cc13)C(=O)NC2=O
InChIKey: ZSJKORUTJXEQOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 by ELISA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 285.3, ALogP 2.3, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(CC2CCCCC2)C1=O
InChIKey: SVQNYPQKWMFQJJ-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated hydrolysis of human amyloid precursor protein with Swedish and London mutation in HEK293 cells by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 319.49, ALogP 4.05, HBA 2, HBD 2, PSA 56.19, QED 0.8
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21
InChIKey: QTAPHGYMJJMLDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 319.36, ALogP 1.97, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cc(Cl)ccc2Cl)c2cccnc21
InChIKey: AHOYQHGLIRKRJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 398.32, ALogP 3.74, HBA 5, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2c(Cl)cccc2Cl)c2cccnc21
InChIKey: NUGLLXRTCCDJNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 398.32, ALogP 3.74, HBA 5, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): Cl.O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: GBMDUJQQSGOIFW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc3ccccc23)c2cccnc21
InChIKey: NSQFNGCVKOBFOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 379.49, ALogP 3.58, HBA 5, HBD 0, PSA 55.2, QED 0.53
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cccc3ccccc23)c2cccnc21
InChIKey: IQEJNMFCUWSNIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.43, ALogP 2.98, HBA 5, HBD 1, PSA 77.98, QED 0.61
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccs2)c2cccnc21
InChIKey: UMIQCSRFYTVZEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 335.45, ALogP 2.49, HBA 6, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1
InChIKey: ZQSUNEZHMZSEPI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D by luciferase-coupled assay
Measurement: IC50 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.41, ALogP 3.13, HBA 5, HBD 2, PSA 115.33, QED 0.64
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2
InChIKey: YVFSXNWSBGMSSC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D by luciferase-coupled assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.38, ALogP 2.89, HBA 5, HBD 2, PSA 115.33, QED 0.65
Compound (SMILES): CC1CCCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c21
InChIKey: HSZYUHYWUZFHQT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D by luciferase-coupled assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 359.41, ALogP 3.45, HBA 5, HBD 2, PSA 115.33, QED 0.64
Compound (SMILES): Cc1cccc(C)c1C1CCCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c21
InChIKey: YVEMDDOMFADDOG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D by luciferase-coupled assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.53, ALogP 5.09, HBA 5, HBD 2, PSA 115.33, QED 0.42
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccc(Cl)s2)c2cccnc21
InChIKey: PDJITJJLUVVDDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 369.9, ALogP 3.15, HBA 6, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): CC1CCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c2C1
InChIKey: PBNAVZXVQYEEAI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D by luciferase-coupled assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.41, ALogP 3.13, HBA 5, HBD 2, PSA 115.33, QED 0.64
Compound (SMILES): CC(C)(C)C1CCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c2C1
InChIKey: RTCKEJYEZRHNMB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D by luciferase-coupled assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.49, ALogP 4.16, HBA 5, HBD 2, PSA 115.33, QED 0.59
Compound (SMILES): CCC1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1
InChIKey: HNUBEGYICBQZAF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D by luciferase-coupled assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.43, ALogP 3.52, HBA 5, HBD 2, PSA 115.33, QED 0.62
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc2ccccc2c1
InChIKey: XMGIXIFACCSGJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 319.32, ALogP 3.05, HBA 4, HBD 2, PSA 77.84, QED 0.56
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1C1Cc2ccccc2C1
InChIKey: PHBLGVUHSYEHPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 295.29, ALogP 1.86, HBA 4, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cccnc21
InChIKey: QFJMKWALUAWNKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.87, ALogP 3.08, HBA 5, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CNCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cccnc21
InChIKey: MOACWANVLBAKLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as inhibition of adenylyl cyclase activity by RIA
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 349.84, ALogP 2.74, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2c(Cl)nc3sccn23)c2cccnc21
InChIKey: KMZGKMVOTSNHID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.92, ALogP 2.79, HBA 8, HBD 0, PSA 72.5, QED 0.51
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1
InChIKey: VXABPLDWTMIGHB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D by luciferase-coupled assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.49, ALogP 4.16, HBA 5, HBD 2, PSA 115.33, QED 0.59
Compound (SMILES): CN1CCN(CCCCC(=O)Nc2ccc(-c3cccnc3)cc2)CC1
InChIKey: CNDPSXABBRVWIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.48, ALogP 3.1, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cccnc21
InChIKey: XGXHANFTDNWBFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.82, ALogP 2.48, HBA 5, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): CNCCn1cc(S(=O)(=O)c2c(Cl)nc3sccn23)c2cccnc21
InChIKey: CTYXKOVPFGUJOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as inhibition of adenylyl cyclase activity by RIA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 395.9, ALogP 2.45, HBA 8, HBD 1, PSA 81.29, QED 0.56
Compound (SMILES): CC1(C)CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1
InChIKey: OMWFNWQNOYXWNV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D by luciferase-coupled assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.43, ALogP 3.52, HBA 5, HBD 2, PSA 115.33, QED 0.63
Compound (SMILES): CCOc1ccc2nc(N)sc2c1
InChIKey: KOYJWFGMEBETBU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 194.26, ALogP 2.28, HBA 4, HBD 1, PSA 48.14, QED 0.8
Compound (SMILES): CCSc1nnc(N)s1
InChIKey: VWRHSNKTSSIMGE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 161.25, ALogP 1.23, HBA 5, HBD 1, PSA 51.8, QED 0.66
Compound (SMILES): CCCCCC1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1
InChIKey: ZWBHPTXWWDKZFH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D by luciferase-coupled assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.52, ALogP 4.69, HBA 5, HBD 2, PSA 115.33, QED 0.37
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCC(c1ccccc1)C2
InChIKey: WEUREFIAMIPTHP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D by luciferase-coupled assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.48, ALogP 4.28, HBA 5, HBD 2, PSA 115.33, QED 0.47
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2cccnc21
InChIKey: NXGLQPLKYZTCKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.43, ALogP 2.43, HBA 5, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): NCCn1cc(S(=O)(=O)c2ccccc2)c2cccnc21
InChIKey: CJMJDAAXKOQSCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 301.37, ALogP 1.83, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccc(F)cc2)c2cccnc21
InChIKey: JYMIZQDJEBHXRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 347.42, ALogP 2.57, HBA 5, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CC(=O)O)cc2)cc1
InChIKey: ZNFSHPJLOPXBFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 424.4, ALogP 3.59, HBA 5, HBD 1, PSA 89.26, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CC(=O)O)cc2)cc1
InChIKey: YCYGZTICSDRPAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 425.39, ALogP 2.83, HBA 5, HBD 2, PSA 115.28, QED 0.65
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: QFWNQPFHNWFHDA-MEIHLTSWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 613.57, ALogP 3.31, HBA 11, HBD 0, PSA 155.46, QED 0.07
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N(C)CCOC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KSHUHZPSDIAWAJ-MEIHLTSWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 614.56, ALogP 2.55, HBA 11, HBD 1, PSA 181.48, QED 0.08
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: VVFPKQLABBXNCO-VUWXIGDUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 639.61, ALogP 3.84, HBA 11, HBD 0, PSA 155.46, QED 0.08
Compound (SMILES): CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IQVPFBISJXAZLJ-YWYPUHIPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 640.6, ALogP 3.09, HBA 11, HBD 1, PSA 181.48, QED 0.08
Compound (SMILES): CC(C)CC(=O)O
InChIKey: GWYFCOCPABKNJV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 102.13, ALogP 1.12, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3ccncc3)c2C(N)=O)C1
InChIKey: IMEICQDRTCGLFX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.48, ALogP 3.65, HBA 4, HBD 2, PSA 85.08, QED 0.88
Compound (SMILES): NCCn1cc(S(=O)(=O)c2ccc(F)cc2)c2cccnc21
InChIKey: COBUBWRKUSJNCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 319.36, ALogP 1.97, HBA 5, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): CCOc1ccc2nc(S)sc2c1
InChIKey: HOASVNMVYBSLSU-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 211.31, ALogP 2.98, HBA 4, HBD 1, PSA 22.12, QED 0.77
Compound (SMILES): CCSc1nnc(S)s1
InChIKey: JLJYQXMUUKOBBO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 178.31, ALogP 1.94, HBA 5, HBD 1, PSA 25.78, QED 0.55
Compound (SMILES): Cc1c(S(=O)(=O)c2ccccc2)c2cccnc2n1CCN
InChIKey: WQASJYLZEYFXEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 315.4, ALogP 2.14, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): Cc1c(S(=O)(=O)c2ccccc2)c2cccnc2n1CCN(C)C
InChIKey: BDKVBWPWGGJBRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 343.45, ALogP 2.74, HBA 5, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21
InChIKey: SFSFIDVAEMDPIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 347.42, ALogP 2.57, HBA 5, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): NCCn1cc(S(=O)(=O)c2ccccc2C(F)(F)F)c2cccnc21
InChIKey: COKJEENNHXAWIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 369.37, ALogP 2.85, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cccnc21
InChIKey: GHFZBISJZYICNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.37, ALogP 2.85, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1
InChIKey: OBHKTNMETRQPKN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D by luciferase-coupled assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.41, ALogP 3.13, HBA 5, HBD 2, PSA 115.33, QED 0.64
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: UVAUREKIKQFMEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 337.47, ALogP 4.34, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): CNCCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21
InChIKey: KXMJOIWHVHUTOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 333.39, ALogP 2.23, HBA 5, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cccnc21
InChIKey: XKGPWJVSSXUSSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.32, ALogP 3.74, HBA 5, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cccnc21
InChIKey: MMPIOTKRWORPAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as induction of adenylyl cyclase activity by RIA
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 370.26, ALogP 3.13, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1
InChIKey: LZLXRQKUCGYDET-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D by luciferase-coupled assay
Measurement: IC50 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.41, ALogP 3.13, HBA 5, HBD 2, PSA 115.33, QED 0.64
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc2ccccc2c1
InChIKey: FUHYQAPPZWLZDX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Andes orthohantavirus
UniProt: Q9E005
Assay: Inhibition of N-terminal His-tagged ANDV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 305.33, ALogP 3.41, HBA 3, HBD 2, PSA 60.77, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: RKFNSQLVEUDBPY-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Ovis aries
UniProt: O78750
Assay: Inhibition of sheep COX2
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 327.36, ALogP 3, HBA 4, HBD 1, PSA 84.33, QED 0.8
Compound (SMILES): Cc1cccc2c(C(=O)O)cc(-c3ccc(S(C)(=O)=O)cc3)nc12
InChIKey: GBDGUBHVIYESKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.39, ALogP 3.31, HBA 4, HBD 1, PSA 84.33, QED 0.79
Compound (SMILES): Cc1ccc2c(C(=O)O)cc(-c3ccc(S(C)(=O)=O)cc3)nc2c1C
InChIKey: XINSVPZIHDLZSQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 355.42, ALogP 3.62, HBA 4, HBD 1, PSA 84.33, QED 0.78
Compound (SMILES): CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: RZECJIGAYNYQAD-WOUKDFQISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 60 mins
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.39, ALogP -0.48, HBA 10, HBD 4, PSA 139.54, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C1CCN(Cc2ccccc2)CC1
InChIKey: VBPQQBGACUQLOG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum/longitudinal muscle with myenteric plexus assessed as inhibition of electrically-stimulated muscle contraction at 1 uM
Measurement: IC50 = 5164 nM (pChEMBL 5.289999961853027)
Descriptors: MW 362.47, ALogP 4.41, HBA 3, HBD 1, PSA 45.47, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cccc(-c4ccccc4)c3n2)cc1
InChIKey: MLQPRQDMBSYVDQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 403.46, ALogP 4.67, HBA 4, HBD 1, PSA 84.33, QED 0.54
Compound (SMILES): C=CCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MPZZVNUKHSOLMW-WOUKDFQISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.38, ALogP -0.7, HBA 10, HBD 4, PSA 139.54, QED 0.32
Compound (SMILES): C#CCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: DOQVBNTWSDZPPA-WOUKDFQISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 337.36, ALogP -1.25, HBA 10, HBD 4, PSA 139.54, QED 0.31
Compound (SMILES): CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NVINXDUHMZXGJN-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 383.47, ALogP 0.69, HBA 10, HBD 4, PSA 139.54, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)O)c1ccccc1
InChIKey: LANHZWUYRYEIAF-HWQWZYBXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 HXB2 protease
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 915.17, ALogP 5.15, HBA 9, HBD 8, PSA 246.12, QED 0.06
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(C)C)C(=O)O
InChIKey: SORMWIPKEYFAQA-DUGSHLAESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 HXB2 protease
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 878.11, ALogP 2.03, HBA 10, HBD 11, PSA 290.95, QED 0.03
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(N)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)O
InChIKey: DTHDBWXZNXEZIN-SBKKBFFFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 HXB2 protease
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 880.06, ALogP 3.21, HBA 9, HBD 9, PSA 272.14, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)C(N)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)C(=O)O
InChIKey: GAMVLIUHJHWAHQ-XXVRPTAGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 HXB2 protease
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 907.3, ALogP 2.56, HBA 9, HBD 9, PSA 272.14, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)O
InChIKey: WCHMIALONYFWSU-PEEMADJISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 HXB2 protease
Measurement: Ki = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1025.3
Compound (SMILES): NC(CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: XKMQANYNBBCJRN-BUNAAHIYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 HXB2 protease
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 882.5, ALogP 3.12, HBA 9, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C(N)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: KYCOJGAEYMMOEU-SBKKBFFFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 HXB2 protease
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 903.18, ALogP 2.64, HBA 9, HBD 11, PSA 296.74, QED 0.04
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3ccc4ccccc4c3n2)cc1
InChIKey: YBLFBBGJHIUGBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 377.42, ALogP 4.16, HBA 4, HBD 1, PSA 84.33, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3ccc4c(c3n2)CCCC4)cc1
InChIKey: JDDCHQYJQPPDNS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent enzyme assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 381.45, ALogP 3.88, HBA 4, HBD 1, PSA 84.33, QED 0.74
Compound (SMILES): Nc1nc(SC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PDBXBADUAMLWQV-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 381.46, ALogP 0.44, HBA 10, HBD 4, PSA 139.54, QED 0.56
Compound (SMILES): Nc1nc(SCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MLHGXCLLTNBCPQ-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 395.49, ALogP 0.69, HBA 10, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): Nc1nc(SCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LRXZMRCIHPZHGY-LSCFUAHRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 409.51, ALogP 1.08, HBA 10, HBD 4, PSA 139.54, QED 0.41
Compound (SMILES): Nc1nc(SC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BKAKXUFKRFRPHG-IDTAVKCVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 367.43, ALogP 0.05, HBA 10, HBD 4, PSA 139.54, QED 0.55
Compound (SMILES): Nc1nc(SCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NHKVVDFZMRMNRB-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.44, ALogP 0.31, HBA 10, HBD 4, PSA 139.54, QED 0.36
Compound (SMILES): Nc1nc(SCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CXOXIPPSARAPHK-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 403.46, ALogP 0.35, HBA 10, HBD 4, PSA 139.54, QED 0.34
Compound (SMILES): Nc1nc(SCCC2COCCO2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YMCJJBIBVPMGMO-YXYADJKSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.46, ALogP -1.08, HBA 12, HBD 4, PSA 158, QED 0.34
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(Cl)cc1
InChIKey: QKKLUASVVJOQNW-LICLKQGHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.8, ALogP 4.14, HBA 4, HBD 1, PSA 45.97, QED 0.58
Compound (SMILES): COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)ccc1O
InChIKey: ULUUPBXLBTXAFU-LICLKQGHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 326.38, ALogP 3.2, HBA 6, HBD 2, PSA 75.43, QED 0.57
Compound (SMILES): Oc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIKey: CWMYVVQXCGHEAH-MHWRWJLKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.36, ALogP 3.2, HBA 5, HBD 2, PSA 66.2, QED 0.58
Compound (SMILES): Nc1nc(SCCC2OCCO2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NDIJERZOIGKCQX-FRJWGUMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 60 mins
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 399.43, ALogP -1.12, HBA 12, HBD 4, PSA 158, QED 0.34
Compound (SMILES): CC(C)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIKey: HZIYJENFXOPSFC-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of GST-fused human NF-kappaB p50 subunit DNA binding activity assessed as shortened diffusion time by fluorescence correlation spectroscopy
Measurement: IC50 = 74400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 283.16, ALogP 4.05, HBA 4, HBD 1, PSA 50.7, QED 0.92
Compound (SMILES): CCOc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIKey: BUCOSULJIXFZHS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.13, ALogP 3.32, HBA 5, HBD 1, PSA 59.93, QED 0.93
Compound (SMILES): O=C(Cc1ccccc1)NC(CSSCC(NC(=O)Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: DWRCRIMPBCLETK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human recombinant TDP2 using alpha32P-cordycepin-3'-labeled TY19 as substrate after 15 mins by PAGE method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 476.58, ALogP 1.99, HBA 6, HBD 4, PSA 132.8, QED 0.25
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNC(=O)CCN)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: BLCZHIFSBSOPKO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 527.62, ALogP 1.55, HBA 8, HBD 7, PSA 175.04, QED 0.15
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNC(=O)C[N+](C)(C)C)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2.[Cl-]
InChIKey: WCFXZINWZZFXIR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 556.68, ALogP 1.91, HBA 7, HBD 6, PSA 149.02, QED 0.16
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNC(=O)C(N)CCCN)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: ZRGLSSFFNJDYDK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 570.69, ALogP 1.27, HBA 9, HBD 8, PSA 201.06, QED 0.11
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNC(=N)N)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: QHULJWORIMDFMN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 498.58, ALogP 1.57, HBA 7, HBD 8, PSA 181.82, QED 0.13
Compound (SMILES): CN(C)CC(=O)NCCCC(=O)Nc1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1
InChIKey: HKBJMFYJKMLPOJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 541.65, ALogP 1.76, HBA 8, HBD 6, PSA 152.26, QED 0.17
Compound (SMILES): CN1CCN(CC(=O)NCCCC(=O)Nc2ccc(CC(C)(C)NCC(O)c3ccc(O)c4c3OCC(=O)N4)cc2)CC1
InChIKey: HTVRMSIYWXZESL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 596.73, ALogP 1.45, HBA 9, HBD 6, PSA 155.5, QED 0.15
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCN)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: SZSJRKLPTIBKNS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 456.54, ALogP 2.04, HBA 7, HBD 6, PSA 145.94, QED 0.3
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNC(=N)N)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: KRTHJCYGNSJFOY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 498.58, ALogP 1.57, HBA 7, HBD 8, PSA 181.82, QED 0.1
Compound (SMILES): CC(C)(Cc1ccc(NC(=O)CCCNC(=O)C[N+](C)(C)C)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2.[Cl-]
InChIKey: JPJAGNMTMUEYOK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cell assessed as increase of intracellular cAMP level
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 556.68, ALogP 1.91, HBA 7, HBD 6, PSA 149.02, QED 0.13