lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1O
InChIKey: LHGVFZTZFXWLCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 esterase activity using 4-nitrophenyl acetate substrate
Measurement: Ki = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 124.14, ALogP 1.4, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): Nc1ccccc1C(=O)O
InChIKey: RWZYAGGXGHYGMB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): c1ccc(CNc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: BGZRYVWWMJHNHC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 4.56, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): CC1N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: CXDXEQLVIUNPDR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 237.69, ALogP 1.14, HBA 5, HBD 2, PSA 80, QED 0.77
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): N=C(N)NC(=N)Nc1cccc(Cl)c1
InChIKey: DIHXJZHAIHGSAW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 211.66, ALogP 1.17, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)Nc1ccccc1
InChIKey: CUQCMXFWIMOWRP-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 177.21, ALogP 0.52, HBA 2, HBD 5, PSA 97.78, QED 0.32
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccccc3)n2)cc1
InChIKey: MLNSFBMGRWGGII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 415.47, ALogP 4.86, HBA 6, HBD 1, PSA 64.86, QED 0.5
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc2cncn2C)CC1
InChIKey: GULVVTHHUIIMRL-WUFINQPMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro inhibitory concentration against human Melanocortin 1 receptor (MC1R)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 559.71, ALogP 2.96, HBA 7, HBD 2, PSA 119.55, QED 0.35
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(C)=O)CC1
InChIKey: LGKJAWXHTMWMPF-FQLXRVMXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro inhibitory concentration against human Melanocortin 1 receptor (MC1R)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 587.72, ALogP 3.12, HBA 6, HBD 3, PSA 133.49, QED 0.28
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccncc2)cc1
InChIKey: QBACMJFLMUCPNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 322.39, ALogP 3.68, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-]
InChIKey: OVGGLBAWFMIPPY-WUXMJOGZSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 17774 nM (pChEMBL 4.75)
Descriptors: MW 262.23, ALogP -0.2, HBA 5, HBD 1, PSA 104.57, QED 0.35
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIKey: QESOEGOVASIYOF-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 507.57, ALogP 6.66, HBA 7, HBD 1, PSA 74.09, QED 0.27
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CCN43)[C@@H]1CC[C@@H]2O
InChIKey: UTDXFFWXJOMGPG-WOYTXXSLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition against 5 alpha R-2 in human prostate homogenate relative to finasteride
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 275.39, ALogP 2.49, HBA 3, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)C=CN43)[C@@H]1CCC2=O
InChIKey: BRDLKGWMXQKJCH-HAIIPLOXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition against 5 alpha R-2 in human prostate homogenate relative to finasteride
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 273.38, ALogP 2.7, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): Clc1ccc(-c2ccccc2)cc1
InChIKey: FPWNLURCHDRMHC-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 188.66, ALogP 4.01, HBA 0, HBD 0, PSA 0, QED 0.63
Compound (SMILES): Fc1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ccncc2)cc1
InChIKey: ANWALZPQHPAZFO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory concentration against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.44, ALogP 3.47, HBA 5, HBD 0, PSA 43.18, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: BZCLLEJJCVIHKZ-DHAFWGQXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against delta Opioid receptor delta 1 in longitudinal muscle preparation of mouse vas deferens
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 688.8, ALogP -1.2, HBA 10, HBD 9, PSA 249.28, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C)CC(C)C
InChIKey: VSKFBIBWZDLGMN-IROOXBOJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against delta Opioid receptor delta 1 in longitudinal muscle preparation of mouse vas deferens
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 452.62, ALogP 1.17, HBA 6, HBD 5, PSA 133.55, QED 0.31
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](O)Cc2c[nH]cn2)CC1
InChIKey: PKLZEDVDEGTAFP-KAYWLYCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro inhibitory concentration against human Melanocortin 1 receptor (MC1R)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 546.67, ALogP 2.98, HBA 6, HBD 3, PSA 124.62, QED 0.32
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)c2ccccc2)CC1
InChIKey: LNJORQHQDHIPBT-CZNDPXEESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro inhibitory concentration against human Melanocortin 1 receptor (MC1R)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 649.79, ALogP 4.42, HBA 6, HBD 3, PSA 133.49, QED 0.19
Compound (SMILES): CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
InChIKey: NWIBSHFKIJFRCO-WUDYKRTCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.33, ALogP -1.65, HBA 8, HBD 3, PSA 146.89, QED 0.41
Compound (SMILES): Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1C
InChIKey: YJNZNIAEANFDMJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated H4(1 to 24 amino acid residues)-K5/8/12/16Ac from human N-terminal His6-tagged BRD4 bromodomain-1 expressed in Escherichia coli BL21(DE3) cells by alpha screen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: NCIAOAAFFQTLIX-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 23085.4 nM (pChEMBL 4.639999866485596)
Descriptors: MW 493.56, ALogP 4.27, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCN4[C@H]3CC[C@]12C
InChIKey: CTJNSIALIOKJJK-QUXXCFOZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition against 5 alpha R-2 in human prostate homogenate relative to finasteride
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 358.53, ALogP 3.66, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CCN43)[C@@H]1CCC2=O
InChIKey: VWYXLVRVZRLBLR-YLVYSCNESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition against 5 alpha R-2 in human prostate homogenate relative to finasteride
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 275.39, ALogP 2.58, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CO
InChIKey: OKKJLVBELUTLKV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 32.04, ALogP -0.39, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): CCO
InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 46.07, ALogP 0, HBA 1, HBD 1, PSA 20.23, QED 0.41
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)cc1
InChIKey: VUBJXOZNUFDRSM-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro effective concentration towards human Melanocortin 4 receptor (MC4R) was determined by a SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 602.76, ALogP 2.78, HBA 6, HBD 2, PSA 108.05, QED 0.43
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc2c[nH]cn2)CC1
InChIKey: ZQZZWEILEDVQTR-RRPNLBNLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro inhibitory concentration against human Melanocortin 1 receptor (MC1R)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 545.68, ALogP 2.95, HBA 6, HBD 3, PSA 130.41, QED 0.32
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](N)Cc2cncn2C)CC1
InChIKey: GULVVTHHUIIMRL-VSGBNLITSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro inhibitory concentration against human Melanocortin 1 receptor (MC1R)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 559.71, ALogP 2.96, HBA 7, HBD 2, PSA 119.55, QED 0.35
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](N)Cc2c[nH]cn2)CC1
InChIKey: ZQZZWEILEDVQTR-KAYWLYCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro inhibitory concentration against human Melanocortin 1 receptor (MC1R)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 545.68, ALogP 2.95, HBA 6, HBD 3, PSA 130.41, QED 0.32
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.39, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): O=C(O)c1ccc(O)cc1
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCc2c[nH]cn2)CC1
InChIKey: PKOVYIKOIGUQLU-HHHXNRCGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro inhibitory concentration against human Melanocortin 1 receptor (MC1R)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 530.67, ALogP 4.01, HBA 5, HBD 2, PSA 104.39, QED 0.37
Compound (SMILES): COc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: VSEXCRCUHFHFTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.5, ALogP 4.87, HBA 7, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: MYXXRVIYUKHKPI-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of human BRDT bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by fluorescence anisotropy
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 429.5, ALogP 5.17, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): NC(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: NRSWDNMMJZYTGV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 458.5, ALogP 3.96, HBA 7, HBD 2, PSA 107.95, QED 0.45
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-QZTJIDSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta-opioid receptor (unknown origin)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(Cl)cc3)n2)cc1
InChIKey: ZTUCRQHYVRNKFG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
Descriptors: MW 449.92, ALogP 5.52, HBA 6, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): COc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: RGWJYCCSHANDCO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 36587.9 nM (pChEMBL 4.440000057220459)
Descriptors: MW 445.5, ALogP 4.87, HBA 7, HBD 1, PSA 74.09, QED 0.46
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: ZXCZVCUUILSBAR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human Melatonin receptor type 1B stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 526.68, ALogP 5.98, HBA 4, HBD 2, PSA 76.66, QED 0.2
Compound (SMILES): C=CCOc1ccccc1OCC(O)CNC(C)C
InChIKey: CEMAWMOMDPGJMB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.35, ALogP 1.99, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: RFHAOTPXVQNOHP-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity to human His-tagged CYP51 expressed in Escherichia coli
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.28, ALogP 0.74, HBA 7, HBD 1, PSA 81.65, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: ILMZGRFZRBXPAP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 471.58, ALogP 6.16, HBA 6, HBD 1, PSA 64.86, QED 0.38
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: HGANNAJDFZSXBM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human Melatonin receptor type 1B stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 568.76, ALogP 7.15, HBA 4, HBD 2, PSA 76.66, QED 0.13
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: PCIZTNLLMNKOKT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human Melatonin receptor type 1B stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 540.7, ALogP 6.37, HBA 4, HBD 2, PSA 76.66, QED 0.17
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3cccc(F)c3)n2)cc1
InChIKey: AKMVOBFZFANXPT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 41052.3 nM (pChEMBL 4.389999866485596)
Descriptors: MW 433.46, ALogP 5, HBA 6, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: AGGOYESCDGTCOY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 512.65, ALogP 5.59, HBA 4, HBD 2, PSA 76.66, QED 0.23
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: GOVADGSFUNYZTE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human Melatonin receptor type 1B stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 484.6, ALogP 4.81, HBA 4, HBD 2, PSA 76.66, QED 0.3
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc4c(c3)OCO4)n2)cc1
InChIKey: OYUMKIMOEUHNPB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 32609 nM (pChEMBL 4.489999771118164)
Descriptors: MW 459.48, ALogP 4.59, HBA 8, HBD 1, PSA 83.32, QED 0.47
Compound (SMILES): Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1C
InChIKey: ZPVIXTLWEIXXCD-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of human BRDT bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by fluorescence anisotropy
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl
InChIKey: MVWHGTYKUMDIHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.88, ALogP 7.27, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: UVLWMBRFRAMDOW-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of human BRDT bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by fluorescence anisotropy
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CCN43)[C@@H]1CCC2=O
InChIKey: ABCDBBYVLBHVSH-JKQORVJESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition against 5 alpha R-2 in human prostate homogenate relative to finasteride
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 273.38, ALogP 2.7, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: NSXBZYDTTKLTOH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 498.62, ALogP 5.2, HBA 4, HBD 2, PSA 76.66, QED 0.26
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-XFYACQKRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCN)C(=O)O)cc1
InChIKey: XERJQLWAFDLUGV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Evaluated for the inhibition of chicken liver Dihydrofolate reductase by using standard enzyme assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.51, ALogP 0.53, HBA 10, HBD 5, PSA 199.26, QED 0.27
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity against Alpha-1 adrenergic receptor was determined using [3H]WB-4101 radioligand
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCc2ccccc2C1
InChIKey: LUPMVYRKJBZCCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.42, ALogP 3.12, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)N2CCc3cc(OC)c(C(F)(F)F)cc32)cc1-c1cccnc1
InChIKey: RCKUMMWWCMFKRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.43, ALogP 5.38, HBA 4, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): C[n+]1ccccc1C=NO.[I-]
InChIKey: QNBVYCDYFJUNLO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 137.16, ALogP 0.32, HBA 2, HBD 1, PSA 36.47, QED 0.26
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)c(C)c(-c3cccnc3)c1)CC2
InChIKey: WZBAGSREBJLWKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.42, ALogP 5.82, HBA 3, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(-c3ccccc3)cc(-c3cccnc3)c1)CC2
InChIKey: AQKLFYUGEBTKMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.5, ALogP 7.04, HBA 3, HBD 1, PSA 54.46, QED 0.33
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C)c(-c3cccnc3)c1)CC2
InChIKey: PZNJOBNPOKNKKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.43, ALogP 5.68, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCCCCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: CPNALNLIIHYJQS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human Melatonin receptor type 1B stably transfected in human embryonic kidney cells (HEK 293) using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 596.81, ALogP 7.93, HBA 4, HBD 2, PSA 76.66, QED 0.11
Compound (SMILES): CCc1cc(NC(=O)N2CCc3cc(OC)c(C(F)(F)F)cc32)cc(-c2cccnc2)c1
InChIKey: WHIABSZOSLXOTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 441.45, ALogP 5.93, HBA 3, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(Br)cc(-c3cccnc3)c1)CC2
InChIKey: FNWNLUXEHHLLML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 492.3, ALogP 6.13, HBA 3, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)cc(-c3cccnc3)c1)CC2
InChIKey: RRJLJKRFFRZRAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 431.39, ALogP 5.51, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIKey: GTVPOLSIJWJJNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 298.35, ALogP 1.38, HBA 7, HBD 3, PSA 87.89, QED 0.64
Compound (SMILES): CCCCCC(O)CC[C@@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-TZHYSIJRSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): COc1ccc2[nH]c3c(C)nccc3c2c1
InChIKey: XYYVPBBISSKKQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): O=C1CC[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCSc1nn[nH]n1
InChIKey: CSYHDBJGSZIDDS-FNPGKKEOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 387.51, ALogP 2.22, HBA 6, HBD 2, PSA 95, QED 0.37
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: OQZOXHCRSXYSPM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.37, ALogP 4.42, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccncc3)c1)CC2
InChIKey: QDVHEIVLSTYDLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 2B receptor expressed in HEK293 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.47, ALogP 6.08, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): c1ccc2c(c1)CCNC2
InChIKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compounds were tested for inhibition against human liver Monoamine oxidase B (competitive inhibition was observed)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 133.19, ALogP 1.33, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: WBGZTUVFDUVQKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 cells by displacement of [3H]mesulergine
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 444.41, ALogP 5.2, HBA 5, HBD 1, PSA 76.58, QED 0.6
Compound (SMILES): CCCCCC(O)CC[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-BHWOMJMDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: EP4 agonist potency utilizing a stable clone of pSV40-EP4 transfected into HEK293 cells expressing EP4 receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
InChIKey: ALWKGYPQUAPLQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): COc1cccc2c1C(CNCCCc1ccccc1)CCO2
InChIKey: SJHRGGQBEYKSMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity against Dopamine receptor D2 using [3H]raclopride radioligand
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 311.43, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: GIUZEIJUFOPTMR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat whole brain membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1772 nM (pChEMBL 5.75)
Descriptors: MW 394.86, ALogP 5.13, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: ZETBBVYSBABLHL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of heterologously expressed human cytochrome P450 2C9
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 428.41, ALogP 5.5, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): Oc1cc(-c2cccs2)nc2cc3c(cc12)OCO3
InChIKey: NMFTWAYYGHNSDJ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 271.3, ALogP 3.4, HBA 5, HBD 1, PSA 51.58, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CCC2=O)CC1
InChIKey: MQHOGPLXAXSQAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 345.44, ALogP 1.75, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): COc1cccc2c1OCCC2CNCCCc1ccccc1
InChIKey: BMTDXVFJZOZCGC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity against Dopamine receptor D2 using [3H]raclopride radioligand
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 311.43, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: ZMSCROSNCXBMOP-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 513.62, ALogP 3.11, HBA 7, HBD 5, PSA 136.99, QED 0.22
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)cc1
InChIKey: OWHRWRHRTWMBKN-UHFFFAOYSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.45, ALogP 3.21, HBA 5, HBD 0, PSA 43.7, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1)OCc1ccccc1
InChIKey: WWMZNJLMVSBAMA-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 591.69, ALogP 4.51, HBA 8, HBD 5, PSA 146.22, QED 0.13
Compound (SMILES): CCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: BPRFXQUBSPXGEH-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.62, ALogP 3.33, HBA 8, HBD 5, PSA 146.22, QED 0.21
Compound (SMILES): CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: JNPBFUYIIHKFLC-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 527.64, ALogP 3.36, HBA 7, HBD 5, PSA 136.99, QED 0.22
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: LDRZYITZMHAKQN-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 515.59, ALogP 2.94, HBA 8, HBD 5, PSA 146.22, QED 0.23
Compound (SMILES): CCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: MLNMRGQVYKLGOM-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 569.72, ALogP 4.67, HBA 7, HBD 5, PSA 136.99, QED 0.15
Compound (SMILES): CCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: JAUXVYSQHOGGJG-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 570.71, ALogP 4.08, HBA 7, HBD 6, PSA 149.02, QED 0.14
Compound (SMILES): CCCCCCNC(=O)N(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: TYHOZFOVQHWFGL-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 598.77, ALogP 4.49, HBA 7, HBD 5, PSA 140.23, QED 0.14
Compound (SMILES): CCCCCCN(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: FBJSOTGGJZTIBA-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 598.77, ALogP 4.81, HBA 7, HBD 5, PSA 140.23, QED 0.14
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1)NC1CCCCC1
InChIKey: HTYTXXYDXXDLGV-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 582.72, ALogP 4.22, HBA 7, HBD 6, PSA 149.02, QED 0.17
Compound (SMILES): COCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: XBRQEMWJALNPLR-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 572.68, ALogP 2.92, HBA 8, HBD 6, PSA 158.25, QED 0.14
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIKey: QYSPLQLAKJAUJT-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-QAIWCSMKSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of AX-7503 binding to recombinant Plk1 by Western blot
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): O=C(Oc1ccccc1)c1cc2cc(CCl)ccc2oc1=O
InChIKey: VLAVQNSKKDLVGI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.72, ALogP 3.75, HBA 4, HBD 0, PSA 56.51, QED 0.32
Compound (SMILES): CN(C)CCc1c[nH]c2sccc12
InChIKey: JRPGQMCADXNZQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was tested for the displacement of [125I]-DOI from clone human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 194.3, ALogP 2.33, HBA 2, HBD 1, PSA 19.03, QED 0.79
Compound (SMILES): CN(C)CCc1c[nH]c2ccsc12
InChIKey: ITVMGIFXMOEEJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Compound was tested for the displacement of [3H]5-HT from cloned human 5-hydroxytryptamine 2B receptor
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 194.3, ALogP 2.33, HBA 2, HBD 1, PSA 19.03, QED 0.79
Compound (SMILES): C=CCN1CCC(N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: WVHPNARCCSSMHR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 391.56, ALogP 4.96, HBA 3, HBD 0, PSA 26.79, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cc(CCl)ccc2oc1=O
InChIKey: RUYAFFMOCORBIV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.74, ALogP 3.78, HBA 3, HBD 1, PSA 59.31, QED 0.59
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CC[C@H](O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: XLJORQYAOTYVQS-OGCOKEDGSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 430.45, ALogP 2.33, HBA 8, HBD 1, PSA 112.27, QED 0.73
Compound (SMILES): CCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: XSMULRGVZCLWOV-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 598.77, ALogP 4.86, HBA 7, HBD 6, PSA 149.02, QED 0.11
Compound (SMILES): CCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: XSKNMWQZATUMBK-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 542.66, ALogP 3.3, HBA 7, HBD 6, PSA 149.02, QED 0.17
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: NYYJKMXNVNFOFQ-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 584.74, ALogP 4.47, HBA 7, HBD 6, PSA 149.02, QED 0.13
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChIKey: NNULBSISHYWZJU-LLKWHZGFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1
InChIKey: UKWLNMIPRJLYGH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCC1CCCCC1
InChIKey: DGXWTUANDHNVEV-GOTSBHOMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [35S]-labeled SH2-GST Src binding to phospho-PDGF receptor intracellular domain
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 569.59, ALogP 2.37, HBA 6, HBD 5, PSA 182.57, QED 0.2
Compound (SMILES): CNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: LLFHVTCZWFRZNR-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.6, ALogP 2.52, HBA 7, HBD 6, PSA 149.02, QED 0.2