lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)CN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1ccco1
InChIKey: RPMYURNWOCQEEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.51, ALogP 4.47, HBA 5, HBD 2, PSA 92.01, QED 0.49
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c1
InChIKey: QJIMRALLLQKEOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 450.54, ALogP 4.78, HBA 5, HBD 2, PSA 92.01, QED 0.46
Compound (SMILES): COc1ccc(OC)c(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c1
InChIKey: OTIGFJAQRHBZDW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.53, ALogP 4.18, HBA 7, HBD 2, PSA 110.47, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c1
InChIKey: XUNXKANGTHYZHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.51, ALogP 4.17, HBA 6, HBD 2, PSA 101.24, QED 0.45
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIKey: XBQUMIHDPQFCHJ-UMSFTDKQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 538.64, ALogP 8.82, HBA 3, HBD 1, PSA 59.67, QED 0.19
Compound (SMILES): CC(C)(C)C(=O)CCc1cnnn1-c1ccccc1
InChIKey: XSPZTBOTTAAEHO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.34, ALogP 2.82, HBA 4, HBD 0, PSA 47.78, QED 0.85
Compound (SMILES): O=C(CCc1nnnn1-c1ccccc1)C1CCCCC1
InChIKey: DQNZXTDCALSTCJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.36, ALogP 2.74, HBA 5, HBD 0, PSA 60.67, QED 0.85
Compound (SMILES): O=C(CCn1nnnc1-c1ccccc1)c1ccccc1
InChIKey: ZHUNDWLMFIYDMX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 278.31, ALogP 2.61, HBA 5, HBD 0, PSA 60.67, QED 0.67
Compound (SMILES): COc1ccccc1-c1nnnn1CCC(=O)c1ccccc1
InChIKey: GRFYMBPBEGTEDV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 308.34, ALogP 2.62, HBA 6, HBD 0, PSA 69.9, QED 0.65
Compound (SMILES): COc1ccc(-c2nnnn2CCC(=O)c2ccccc2)cc1
InChIKey: KISDNKQDCDJLAY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 308.34, ALogP 2.62, HBA 6, HBD 0, PSA 69.9, QED 0.65
Compound (SMILES): O=C(CCn1nnnc1-c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: XZDUJYUYLDTLED-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 322.32, ALogP 2.34, HBA 7, HBD 0, PSA 79.13, QED 0.67
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1cccc2[nH]ncc12
InChIKey: PXKWENVRPACNCU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 418.42, ALogP 4.29, HBA 4, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)Nc2cccc3[nH]ncc23)c(N2CCCCC2)n1
InChIKey: UCHZBUNRRDHEQD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.45, ALogP 3.58, HBA 4, HBD 3, PSA 85.94, QED 0.66
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)nc1N1CCCCC1)Nc1cccc2[nH]ncc12
InChIKey: GAYRAYMZZRNOAP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.52, ALogP 4.94, HBA 4, HBD 3, PSA 85.94, QED 0.42
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1cccc2[nH]ncc12
InChIKey: FOWCDOMKFOLFBB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.4, ALogP 3.14, HBA 5, HBD 3, PSA 95.17, QED 0.6
Compound (SMILES): Cc1ccc(CNC(=O)Nc2cccc3[nH]ncc23)c(N2CCOCC2)n1
InChIKey: BBWVGSGDNCLHEF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.43, ALogP 2.42, HBA 5, HBD 3, PSA 95.17, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)c(C)n1
InChIKey: JOIFHKHDGMJBSY-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 345.49, ALogP 4.94, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cc1C#N
InChIKey: ABCLYDOXFRWKNB-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 370.5, ALogP 4.81, HBA 4, HBD 0, PSA 52.81, QED 0.66
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cc1C(N)=O
InChIKey: CPBHHACTFPYERR-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 388.52, ALogP 4.04, HBA 4, HBD 1, PSA 72.11, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3c(O)ccnc3C(F)(F)F)ccc2c1
InChIKey: SWRFDYJXSAYWRI-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 401.43, ALogP 5.05, HBA 4, HBD 1, PSA 49.25, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cnccn3)ccc2c1
InChIKey: YKMNHKUFLWUPJX-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 318.42, ALogP 3.72, HBA 4, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): CCNCC(O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIKey: VGSAURUBNJSRDU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 361.47, ALogP 2.25, HBA 4, HBD 2, PSA 72.88, QED 0.79
Compound (SMILES): CC(C)NCC(O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIKey: ZLLRZVQIIORCDV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 2255 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.49, ALogP 2.64, HBA 4, HBD 2, PSA 72.88, QED 0.78
Compound (SMILES): O=S1(=O)N(CCC(O)CNC2CC2)c2ccccc2N1c1ccccc1
InChIKey: AZFGCYKKRIPXTL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 373.48, ALogP 2.39, HBA 4, HBD 2, PSA 72.88, QED 0.78
Compound (SMILES): CC(C)(C)NCC(O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIKey: LUSQFJUMCWATFQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 389.52, ALogP 3.03, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CN(C)CC(O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIKey: KEQORMMUOMSYLY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 361.47, ALogP 2.2, HBA 4, HBD 1, PSA 64.09, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1-c1nc2c(cnn2Cc2ccccc2)[nH]1
InChIKey: BXMPHYNIUWLBLW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 575.6, ALogP 6.28, HBA 6, HBD 3, PSA 100.1, QED 0.22
Compound (SMILES): O=C(O)CSCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: XXFIXIQZOKNZJS-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 294.16, ALogP 2.75, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(O)CSCC(=O)NCc1c(Cl)cccc1Oc1ccccc1
InChIKey: OFZXOMIGEAVZOG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expressed in Escherichia coli BL21 (DE3) cells after 3 mins
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 365.84, ALogP 3.57, HBA 4, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): O=C(O)CSCC(=O)NCc1ccccc1N1CCCCC1
InChIKey: ZIPPCUFMLYMACZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expressed in Escherichia coli BL21 (DE3) cells after 3 mins
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 322.43, ALogP 2.11, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): O=C(O)CSCC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: MWAQQQBWXJNSMX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expressed in Escherichia coli BL21 (DE3) cells after 3 mins
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 277.7, ALogP 2.24, HBA 3, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): c1cc(CSc2nc3ccccc3[nH]2)nc(CSc2nc3ccccc3[nH]2)c1
InChIKey: TYMDRIURLRAWCF-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expressed in Escherichia coli BL21 (DE3) cells after 3 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.54, ALogP 5.42, HBA 5, HBD 2, PSA 70.25, QED 0.37
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c(Cl)c1
InChIKey: SCNLVBYDEIZTGQ-UUOWRZLLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.95, ALogP 6.36, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1C
InChIKey: HHUHDROQLLILRW-CJFMBICVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 361.53, ALogP 6.01, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1C
InChIKey: HHUHDROQLLILRW-CPJSRVTESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 361.53, ALogP 6.01, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccccc1C
InChIKey: VMDRSUUJIYCIKH-KBMIEXCESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.53, ALogP 5.71, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): COc1cc(C(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)ccc1-c1ccccc1C
InChIKey: VMDRSUUJIYCIKH-DFBJGRDBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 377.53, ALogP 5.71, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1OC(F)F)N1CCNCC1
InChIKey: FCEXIPULXFOGIW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.38, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): Fc1cccc(C(Cc2ccccc2OC(F)F)N2CCNCC2)c1
InChIKey: BGJYOLBNUMRPNE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 350.38, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): Fc1ccc(C(Cc2ccccc2OC(F)F)N2CCNCC2)cc1
InChIKey: IAMMWWXBTYJBCX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 350.38, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1OC(F)(F)F)N1CCNCC1
InChIKey: WARUECLCXNMKJR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): Fc1cccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)c1
InChIKey: LRKGVRWKYSKWQW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): C[C@H]1CC(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)=C(C(=O)O)C[C@H]1c1cc(F)cc(F)c1F
InChIKey: XYHQTMKHFHBCRY-SMDDNHRTSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 502.45, ALogP 3.86, HBA 7, HBD 3, PSA 138.44, QED 0.41
Compound (SMILES): C[C@H]1CC(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)=C(C(=O)O)C[C@H]1c1cccc(F)c1
InChIKey: POYANXILALSKQJ-SUMWQHHRSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.47, ALogP 3.58, HBA 7, HBD 3, PSA 138.44, QED 0.48
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)CCCC1
InChIKey: KBXDUIPBMJKDGA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 360.35, ALogP 2.23, HBA 6, HBD 2, PSA 118.21, QED 0.81
Compound (SMILES): NC(Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: NSPAGVQXOOURKI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 375.36, ALogP 1.17, HBA 7, HBD 3, PSA 144.23, QED 0.68
Compound (SMILES): O=C(CCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: VUXVREHFAAEDJQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 0.41, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: VQLQZMGNGMOMPU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 293.32, ALogP 1.19, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): O=C(CCCCCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: XEBCJLKRZJZBNT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 307.35, ALogP 1.58, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): O=C(CCCCCCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: WUKFQTZVXXYEAB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 321.38, ALogP 1.97, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): O=C(CCCCCN(CCCc1ccccc1)C(=O)NC(=O)c1ccccc1)NO
InChIKey: LZQLHQNNAVPNSB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 411.5, ALogP 3.54, HBA 4, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3cccc(O)c3)c(=O)c21
InChIKey: PTQIMFRZBDFMMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 373.46, ALogP 2.44, HBA 7, HBD 1, PSA 83.11, QED 0.56
Compound (SMILES): CC(C)(Oc1ccc(CN(CC(=O)Nc2ccc(F)cc2F)Cc2ccco2)cc1)C(=O)O
InChIKey: GIMRQISDOWWZIZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 458.46, ALogP 4.44, HBA 5, HBD 2, PSA 92.01, QED 0.47
Compound (SMILES): CC(C)(Oc1ccc(CN(CC(=O)Nc2ccccn2)Cc2ccco2)cc1)C(=O)O
InChIKey: AIQGGWZPGKNVFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.47, ALogP 3.56, HBA 6, HBD 2, PSA 104.9, QED 0.51
Compound (SMILES): CC(C)(Oc1ccc(CN(CC(=O)NCc2ccccc2)Cc2ccco2)cc1)C(=O)O
InChIKey: OJQFXZXJQWMGHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 436.51, ALogP 3.84, HBA 5, HBD 2, PSA 92.01, QED 0.47
Compound (SMILES): CC(C)(Oc1ccc(CN(CC(=O)NCc2ccccc2Cl)Cc2ccco2)cc1)C(=O)O
InChIKey: BYHKEKPNCXTVHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 470.95, ALogP 4.49, HBA 5, HBD 2, PSA 92.01, QED 0.43
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br
InChIKey: JSVZERXVTQQPLV-XIFFEERXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 682.41, ALogP 9.96, HBA 3, HBD 1, PSA 59.67, QED 0.17
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)ccc2O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: XYBNMZHCGYRUIC-RWYGWLOXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 630.74, ALogP 10.11, HBA 4, HBD 1, PSA 68.9, QED 0.15
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1[N+](=O)[O-]
InChIKey: MUMXKLICCDXUBY-UUWRZZSWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 569.61, ALogP 8.34, HBA 5, HBD 1, PSA 102.81, QED 0.13
Compound (SMILES): CC[C@H](Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1Br)C(=O)O
InChIKey: NQGDVVNWCILAEH-SANMLTNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 620.34, ALogP 9.12, HBA 3, HBD 1, PSA 59.67, QED 0.19
Compound (SMILES): Cc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc(C)c1O[C@H](Cc1ccccc1)C(=O)O
InChIKey: IZOXZUFSJZRDLR-PGUFJCEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 552.67, ALogP 9.05, HBA 3, HBD 1, PSA 59.67, QED 0.19
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1C1CCCC1
InChIKey: INPDHHOBVPLGRM-KDXMTYKHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 592.74, ALogP 10.09, HBA 3, HBD 1, PSA 59.67, QED 0.17
Compound (SMILES): O=C(CCc1cnnn1-c1ccccc1Cl)c1ccccc1
InChIKey: MDDVLXGRMWFYCX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 311.77, ALogP 3.74, HBA 4, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): O=C(CCn1nnnc1-c1cccc(Cl)c1)c1ccccc1
InChIKey: RFSPSEJKNIMKHR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.76, ALogP 3.27, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): O=C(CCn1nnnc1-c1ccc(Cl)cc1)c1ccccc1
InChIKey: IHDTZNFRMLYNSK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.76, ALogP 3.27, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): O=C(CCn1nnnc1-c1cccnc1)c1ccccc1
InChIKey: URQHXTUKUDRVAO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 279.3, ALogP 2.01, HBA 6, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): O=C(CCn1nnnc1-c1cnccn1)c1ccccc1
InChIKey: IZIBNGIVQRRGGR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 280.29, ALogP 1.4, HBA 7, HBD 0, PSA 86.45, QED 0.66
Compound (SMILES): O=C(CCn1nnnc1-c1ncccn1)c1ccccc1
InChIKey: NEOUFFRMWNMFQO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.29, ALogP 1.4, HBA 7, HBD 0, PSA 86.45, QED 0.66
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1Oc1ccccc1)Nc1cccc2[nH]ncc12
InChIKey: ZRNLGEOJZRGZBV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.39, ALogP 5.09, HBA 4, HBD 3, PSA 91.93, QED 0.41
Compound (SMILES): COCCOc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIKey: XXDQKBHLTMMTBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.37, ALogP 3.32, HBA 5, HBD 3, PSA 101.16, QED 0.52
Compound (SMILES): COCCCc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIKey: GRZBWGYGOQGCSD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.4, ALogP 3.88, HBA 4, HBD 3, PSA 91.93, QED 0.52
Compound (SMILES): CC(C)(C)COc1nc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIKey: CDOPZZJFMUYVKP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.42, ALogP 4.72, HBA 4, HBD 3, PSA 91.93, QED 0.56
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3csc(-c4cc(Cl)nc(Cl)c4)n3)ccc2c1
InChIKey: YWCCLBBMFRWYOU-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 469.44, ALogP 6.75, HBA 5, HBD 0, PSA 41.91, QED 0.3
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)s1
InChIKey: BQISWHWVPNTPCD-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 351.52, ALogP 5, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cccnc3)ccc2c1
InChIKey: IZBJOJGYBUOZPU-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 317.44, ALogP 4.32, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccncc3)ccc2c1
InChIKey: BYTPONDKUKDMDH-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 317.44, ALogP 4.32, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(Cl)nc3)ccc2c1
InChIKey: IVVRZZSSLSFZID-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 351.88, ALogP 4.98, HBA 3, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIKey: OIFBYCGNUDQJBL-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.44, ALogP 1.86, HBA 4, HBD 2, PSA 72.88, QED 0.84
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIKey: OIFBYCGNUDQJBL-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 347.44, ALogP 1.86, HBA 4, HBD 2, PSA 72.88, QED 0.84
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: PHSDSMUCNUCJGQ-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: PHSDSMUCNUCJGQ-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35428 from human DAT expressed in CHO cells
Measurement: IC50 = 2113 nM (pChEMBL 5.670000076293945)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2Cl)S1(=O)=O
InChIKey: HZFCYBLDOJMSFO-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 381.89, ALogP 2.51, HBA 4, HBD 2, PSA 72.88, QED 0.81
Compound (SMILES): COc1ccc(Cn2ncc3[nH]c(-c4cc(NC(=O)Nc5ccc(Cl)c(Cl)c5)ccc4C)nc32)cc1
InChIKey: VZDHJSRTSJSHEM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human cRAF using [33P-ATP] as a substrate by scintillation counting
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 521.41, ALogP 6.74, HBA 5, HBD 3, PSA 96.86, QED 0.23
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSCC(=O)O
InChIKey: GYFWCDBPKXDHGO-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expressed in Escherichia coli BL21 (DE3) cells after 3 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.36, ALogP 1.25, HBA 7, HBD 2, PSA 111.16, QED 0.68
Compound (SMILES): Cc1ccc(SC(CC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIKey: IEIVEWHOYWOARU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expressed in Escherichia coli BL21 (DE3) cells after 3 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.41, ALogP 4.12, HBA 3, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)cc1OS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CFBJMXYAHZZBGU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expressed in Escherichia coli BL21 (DE3) cells after 3 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.33, ALogP 4.5, HBA 7, HBD 0, PSA 120.65, QED 0.28
Compound (SMILES): O=c1[nH]nc(SCCS(=O)(=O)c2ccc(Cl)cc2Cl)n1-c1ccc2c(c1)OCCO2
InChIKey: BDZUPJJQFOSZOV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expressed in Escherichia coli BL21 (DE3) cells after 3 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.37, ALogP 3.2, HBA 8, HBD 1, PSA 103.28, QED 0.53
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(=O)CSCC(=O)O)cc1
InChIKey: LNEVKAOCAGJSLL-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expressed in Escherichia coli BL21 (DE3) cells after 3 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.38, ALogP 2.87, HBA 6, HBD 2, PSA 93.45, QED 0.74
Compound (SMILES): COc1cc(-c2ccccc2C)c(Cl)cc1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIKey: UJXPNHJXBUDOGG-CRICUBBOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 411.97, ALogP 6.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1cc(-c2ccccc2C)c(Cl)cc1C(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
InChIKey: UJXPNHJXBUDOGG-GKVSMKOHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.97, ALogP 6.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1c(C)cccc1C
InChIKey: CIOLMATWVFUFEF-FQRUVTKNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 391.56, ALogP 6.02, HBA 2, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccccc1Oc1ccccc1
InChIKey: HROSTQOGGIQIIM-YKGWIAGDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 455.6, ALogP 7.2, HBA 3, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): Fc1ccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)cc1
InChIKey: SQSFWPVYWBTHEX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)CC(c2cccc(F)c2)CC1
InChIKey: ZODXLROJVMPXGA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.43, ALogP 3.77, HBA 6, HBD 2, PSA 118.21, QED 0.56
Compound (SMILES): NC(Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)CC(c2cccc(F)c2)CC1
InChIKey: SVSZUQREUVBVAY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 469.45, ALogP 2.7, HBA 7, HBD 3, PSA 144.23, QED 0.48
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2)CC1
InChIKey: IAJTUIHGKLJANS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 472.42, ALogP 3.9, HBA 6, HBD 2, PSA 118.21, QED 0.54
Compound (SMILES): NC(Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2)CC1
InChIKey: HBYNOPHXXILWRU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 487.44, ALogP 2.84, HBA 7, HBD 3, PSA 144.23, QED 0.46
Compound (SMILES): CCCc1nc(C)c2c(N(S(C)(=O)=O)S(C)(=O)=O)nc3ccc(OC)nc3n12
InChIKey: BBXLNMHPPGLPDM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.51, ALogP 1.27, HBA 9, HBD 0, PSA 123.83, QED 0.58
Compound (SMILES): CCCc1nc(C)c2c(OC(C)C)nc3ccc(OC)nc3n12
InChIKey: CAOXGQBKPUGVCW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 314.39, ALogP 3.33, HBA 6, HBD 0, PSA 61.54, QED 0.72
Compound (SMILES): CCCc1nc(C)c2c(OCCc3ccccc3)nc3ccc(OC)nc3n12
InChIKey: BCEDCYOCCOCEEY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 376.46, ALogP 4.17, HBA 6, HBD 0, PSA 61.54, QED 0.48
Compound (SMILES): O=C(CCCCCN(Cc1ccccc1)C(=O)NC(=O)c1ccccc1)NO
InChIKey: BWWHWAGGQJPERW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 383.45, ALogP 3.1, HBA 4, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): O=C(CCCCCN(Cc1ccccn1)C(=O)NC(=O)c1ccccc1)NO
InChIKey: DEKDRKOBNHSPFL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 384.44, ALogP 2.5, HBA 5, HBD 3, PSA 111.63, QED 0.35
Compound (SMILES): O=C(CCCCCCN(Cc1ccccc1)C(=O)NC(=O)c1ccccc1)NO
InChIKey: WULXSBUNSWHIED-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.48, ALogP 3.49, HBA 4, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): O=C(CCCCCCN(Cc1ccccn1)C(=O)NC(=O)c1ccccc1)NO
InChIKey: PKJAJLSDHXPRTC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 398.46, ALogP 2.89, HBA 5, HBD 3, PSA 111.63, QED 0.32
Compound (SMILES): Cc1cc(OCCCN2CCN(C)CC2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: JVUHNEKBJYRDTQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 396.51, ALogP 4, HBA 4, HBD 1, PSA 44.39, QED 0.64
Compound (SMILES): Cc1cc(OCCCN2CCC(N)C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: WPNCELZQJWIUHO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 382.48, ALogP 3.79, HBA 4, HBD 2, PSA 67.17, QED 0.64
Compound (SMILES): CNC1CCN(CCCOc2ccc(-c3nc4c(C)c(F)ccc4[nH]3)c(C)c2)C1
InChIKey: VQKSVUVAYXONBW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.51, ALogP 4.05, HBA 4, HBD 2, PSA 53.18, QED 0.59
Compound (SMILES): Cc1cc(OCCCN2CCC(N(C)C)C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: OWQWPXCWDHUFEH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.54, ALogP 4.39, HBA 4, HBD 1, PSA 44.39, QED 0.59
Compound (SMILES): Cc1cc(OCCCN2CCCC(N)C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: NGYCNCUOXVCKSV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 396.51, ALogP 4.18, HBA 4, HBD 2, PSA 67.17, QED 0.61
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O
InChIKey: XBZZWTLKWFGIOI-WUKNDPDISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to human recombinant PTP1B
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 489.53, ALogP 6.64, HBA 4, HBD 3, PSA 99.77, QED 0.18
Compound (SMILES): O=C(CCc1cnnn1-c1ccsc1)c1ccccc1
InChIKey: ZRAMIXKXHUXGKE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 283.36, ALogP 3.14, HBA 5, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): COc1ccc(C(=O)CSc2cnnn2C2CCCCC2)cc1OC
InChIKey: VVFHDKYQHUAKIU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 361.47, ALogP 3.78, HBA 7, HBD 0, PSA 66.24, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)CCCCn1cc(CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)nn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: DXOPHDAABNMYBK-KEYVCFQZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from NTR1 in human HT29 cells after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1712.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: VKRHWQSYQJLEBD-WPMUBMLPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from NTR1 in human HT29 cells after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CSCC[C@H](NC(=O)CCCCn1cc(CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)nn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)OP(=O)(O)O
InChIKey: ZKYQHTLXVWIBSI-KEYVCFQZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from NTR1 in human HT29 cells after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1792.03
Compound (SMILES): CCN(CC)Cc1ccc(OCCN2CCN(C)CC2)cc1
InChIKey: HJHNSFAIVNLLMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 11450 nM (pChEMBL 4.940000057220459)
Descriptors: MW 305.47, ALogP 2.15, HBA 4, HBD 0, PSA 18.95, QED 0.73
Compound (SMILES): CCN(CC)Cc1ccc(OCCN2CCCCC2)cc1
InChIKey: YSGYMENPRIAWFW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 13680 nM (pChEMBL 4.860000133514404)
Descriptors: MW 290.45, ALogP 3.39, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCN2CCCCC2)cc1
InChIKey: ZTSAIYAJCFOIDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 318.51, ALogP 4.17, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCN2CCN(C)CC2)cc1
InChIKey: AXHPPPQCABHOLG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 333.52, ALogP 2.93, HBA 4, HBD 0, PSA 18.95, QED 0.61