lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1
InChIKey: ZDYMYZXEVMIEDE-AKXWXSMUSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST5 receptor expressed in HEK293 cells by autoradiography
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1147.34
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1
InChIKey: ZDYMYZXEVMIEDE-NJUNGNAGSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST5 receptor expressed in HEK293 cells by autoradiography
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1147.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C/C=C\C[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: PFQRIFACFSEBLD-IJROBSLXSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST5 receptor expressed in HEK293 cells by autoradiography
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1031.22
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIKey: WONGGRZRHAXATC-OAGVYRHSSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST5 receptor expressed in HEK293 cells by autoradiography
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1043.24
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIKey: WONGGRZRHAXATC-CCUOWPAZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST5 receptor expressed in HEK293 cells by autoradiography
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1043.24
Compound (SMILES): C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1
InChIKey: JYKMELCLGQMDDG-OJKZWRJASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[LTT] SIRF-28 from human SST5 receptor expressed in HEK293 cells by autoradiography
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1197.4
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
InChIKey: OVNVZWSCIAIPJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 0.681 nM (pChEMBL 9.170000076293945)
Descriptors: MW 554.91, ALogP 6.41, HBA 8, HBD 0, PSA 74.31, QED 0.25
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc1OC
InChIKey: UHPXVJSRPCHXBM-SOFGYWHQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.35, ALogP 2.17, HBA 6, HBD 1, PSA 87, QED 0.58
Compound (SMILES): CCCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIKey: IDSPEHCJMMOLCS-WFQLQBQDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells assessed as effect on CP-55940 induced PLA2 activation by [3H]arachidonic acid release assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.59, ALogP 5.95, HBA 2, HBD 1, PSA 44.7, QED 0.59
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(C34CNCC3C4)cc2)cc1
InChIKey: SJJCRPJMKKRQSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.49, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3ccc4ccccc4n3)CC2)c1Cl
InChIKey: KFOXMHFDNRTETJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at D3 receptor (unknown origin)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 429.4, ALogP 5.56, HBA 4, HBD 1, PSA 31.4, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2nccc3ccccc23)CC1
InChIKey: GVOWTPVTYQMHDU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at D3 receptor (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 390.53, ALogP 4.26, HBA 5, HBD 1, PSA 40.63, QED 0.58
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3nccc4ccccc34)CC2)c1Cl
InChIKey: DPAGUJADGMJVKD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at D3 receptor (unknown origin)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 429.4, ALogP 5.56, HBA 4, HBD 1, PSA 31.4, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCNc3nccc4ccccc34)CC2)c1
InChIKey: KFWSEMIBLPIBOC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at D3 receptor (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 428.5, ALogP 5.27, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): CC(C)(O)CCc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: KDAUXYRYNLBXOV-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of human PDE1A
Measurement: IC50 >= 58000 nM (pChEMBL 4.236999988555908)
Descriptors: MW 463.52, ALogP 6.79, HBA 4, HBD 1, PSA 51.58, QED 0.3
Compound (SMILES): CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIKey: UOKIJOWYTBNPIM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as probe
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 458, ALogP 4.47, HBA 6, HBD 1, PSA 59.75, QED 0.46
Compound (SMILES): Cc1cc2c(cc1F)[nH]c(=O)n2C1CCN(C2CCOCC2)CC1
InChIKey: XGJTUORNDQJFHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.41, ALogP 2.59, HBA 4, HBD 1, PSA 50.26, QED 0.92
Compound (SMILES): CCCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)[nH]c4cc(F)c(C)cc43)CC2)CC1
InChIKey: PXORDJUYHQIUMZ-RXAXNXDRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 403.54, ALogP 4.54, HBA 4, HBD 1, PSA 50.26, QED 0.8
Compound (SMILES): CCCO[C@H]1CC[C@](C)(N2CCC(N3C(=O)Cc4ccc(C)cc43)CC2)CC1
InChIKey: QSURXDMYUKWSGE-SAIGFBBZSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.56, ALogP 4.48, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(N3C(=O)Cc4ccc(C)cc43)CC2)CC1
InChIKey: CSORRUCUIASAPJ-JKIUYZKVSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.54, ALogP 4.09, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CO[C@H]1CC[C@](C)(N2CCC(N3C(=O)Cc4ccc(C)cc43)CC2)CC1
InChIKey: ZCMNJNNUKNOUAH-XYWHTSSQSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 356.51, ALogP 3.7, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C)cc43)CC2)CC1
InChIKey: JUTLWWKUPLIXDQ-CYWCHRQTSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.48, ALogP 3.89, HBA 5, HBD 0, PSA 47.61, QED 0.84
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccccc43)CC2)CC1
InChIKey: CGXQSGGPBGLGOJ-CYWCHRQTSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.48, ALogP 3.97, HBA 5, HBD 0, PSA 47.61, QED 0.83
Compound (SMILES): O=c1[nH]c(C(F)(F)F)nc2ncccc12
InChIKey: RNYZPQSAGWZVGM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A receptor assessed as GTPgammaS binding
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 215.13, ALogP 1.34, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4cc(F)c(C)cc43)CC2)CC1
InChIKey: OFKIADWOPUKZHM-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.5, ALogP 4.42, HBA 5, HBD 0, PSA 47.61, QED 0.78
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4c(F)cc(C)cc43)CC2)CC1
InChIKey: XSDXQFXBUOFSAB-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.5, ALogP 4.42, HBA 5, HBD 0, PSA 47.61, QED 0.78
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(OC)cc43)CC2)CC1
InChIKey: VBAJEBMVDLIJME-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.51, ALogP 3.98, HBA 6, HBD 0, PSA 56.84, QED 0.78
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C#N)cc43)CC2)CC1
InChIKey: APAQNVIEKCXJMH-LBZQVFOQSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.49, ALogP 3.84, HBA 6, HBD 0, PSA 71.4, QED 0.8
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(S(C)(=O)=O)cc43)CC2)CC1
InChIKey: GBZSJPUHVOXXGF-VVOJOOEHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 436.57, ALogP 3.37, HBA 7, HBD 0, PSA 81.75, QED 0.71
Compound (SMILES): CCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(S(=O)(=O)CC)cc43)CC2)CC1
InChIKey: KCCWJPIIEYKCRC-RXAXNXDRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.6, ALogP 3.76, HBA 7, HBD 0, PSA 81.75, QED 0.67
Compound (SMILES): CCCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(S(C)(=O)=O)cc43)CC2)CC1
InChIKey: QVMLFGHAVILTTL-RXAXNXDRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 450.6, ALogP 3.76, HBA 7, HBD 0, PSA 81.75, QED 0.67
Compound (SMILES): COCCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C)cc43)CC2)CC1
InChIKey: XEBWPMWXHPVINJ-UILWBTOOSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.54, ALogP 3.9, HBA 6, HBD 0, PSA 56.84, QED 0.69
Compound (SMILES): COCCO[C@H]1CC[C@](C)(N2CCC(n3c(=O)oc4ccc(C#N)cc43)CC2)CC1
InChIKey: GCEVFXMRGSNNRI-UILWBTOOSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as effect on calcium mobilization by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.52, ALogP 3.47, HBA 7, HBD 0, PSA 80.63, QED 0.67
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: NBLFFMILGMAYPO-OPVJXMOQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 10681 nM (pChEMBL 4.96999979019165)
Descriptors: MW 336.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): CCCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCCN1
InChIKey: HWJCHTVVHUINLQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 286.2, ALogP 4.1, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(NC1CCCCC1)N1OCC2CSc3ccc(F)cc3C21
InChIKey: WPNGDOZEXVRNMZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 3.88, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=c1[nH]c(OCCCOc2ccccc2Cl)nc2ncccc12
InChIKey: JAETYFQMGNCXCJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A receptor assessed as GTPgammaS binding
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 331.76, ALogP 2.82, HBA 5, HBD 1, PSA 77.1, QED 0.7
Compound (SMILES): CCCC1(C(=O)c2ccc(N)c(Cl)c2)CCCN1
InChIKey: WVZMHYCNWMCWBJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.77, ALogP 3.03, HBA 3, HBD 2, PSA 55.12, QED 0.65
Compound (SMILES): CC(C)OCC1(C(=O)c2ccc(N)c(Cl)c2)CCCN1
InChIKey: HFJPQKBQGCFBQI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.8, ALogP 2.65, HBA 4, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): CCCC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1
InChIKey: FTQBIVFBXYAAQX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.34, ALogP 2.67, HBA 3, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): CC(C)CC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1
InChIKey: HXVMFBSINMZKRO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 2.91, HBA 3, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1
InChIKey: WMONHIUXMOXBDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.42, ALogP 3.69, HBA 3, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): O=c1[nH]c(COCCc2ccc(F)cc2)nc2ncccc12
InChIKey: AJRBNFYXHNKFTP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A receptor assessed as GTPgammaS binding
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.3, ALogP 2.22, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CCCC1(C(=O)c2ccc3[nH]ccc3c2)CCCN1
InChIKey: PMWJXJVDUJHXHT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.35, ALogP 3.27, HBA 2, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): CCCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCCN1
InChIKey: WTCFDFPSNBMAOR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 274.34, ALogP 3.41, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIKey: PBADEQPCYAGBIL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Induction of human PXR by induction assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 413.32, ALogP 4.98, HBA 3, HBD 1, PSA 60.91, QED 0.62
Compound (SMILES): NC(=O)c1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1
InChIKey: UIASTQRXRWRHSW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by electrophysiology assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.35, ALogP 4.47, HBA 4, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1cccc2ccccc12
InChIKey: VJSKWISJKOVRKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 expressed in CHOKI cells
Measurement: IC50 = 2874 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CDAISMWEOUEBRE-GPIVLXJGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.16, ALogP -3.83, HBA 6, HBD 6, PSA 121.38, QED 0.23
Compound (SMILES): CS(=O)(=O)O.Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: FSGCSTPOPBJYSX-VEIFNGETSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): CN1CCN(c2cccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: BMJBTCPPCWVRKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 expressed in CHOKI cells
Measurement: IC50 = 4425 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.53, ALogP 3.42, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CCCN(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: XJHVIMRPUTXKEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 expressed in CHOKI cells
Measurement: IC50 = 3865 nM (pChEMBL 5.409999847412109)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): CCN(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: UJKGBCQEPVZELY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 expressed in CHOKI cells
Measurement: IC50 = 2059 nM (pChEMBL 5.690000057220459)
Descriptors: MW 409.56, ALogP 3.81, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccs2)on1
InChIKey: INCLMAFIIPBCRL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.33, ALogP 3.08, HBA 4, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIKey: ZSSNHLJWIDWUJU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.34, ALogP 3.05, HBA 5, HBD 1, PSA 78.92, QED 0.92
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: HERFSFFCWPWNME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 15 mins
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 509.44, ALogP 5.14, HBA 6, HBD 2, PSA 74.56, QED 0.34
Compound (SMILES): C1=C(N2CCNCC2)c2nccn2Cc2ccccc21
InChIKey: NSRMKMSTPLJNHM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic Alpha-1B receptor assessed as intracellular calcium luminescence by cell based aequorin assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 266.35, ALogP 1.65, HBA 4, HBD 1, PSA 33.09, QED 0.85
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: LRTVAHMMILMPNA-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.41, ALogP 4.8, HBA 6, HBD 3, PSA 83.35, QED 0.34
Compound (SMILES): O=C(O)C1CCC(N2CCN(C3=Cc4ccccc4Cn4ccnc43)CC2)CC1
InChIKey: IIRIKFXWBJTDCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.5, ALogP 3, HBA 5, HBD 1, PSA 61.6, QED 0.87
Compound (SMILES): CN1CCN(C(c2ccccc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: FFNIMQCKAVUSKV-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.45, ALogP 2.06, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: BJEMSIVBBUBXMZ-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.73, ALogP 2.6, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CCC1
InChIKey: VWGSYATZAOMKDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 610.88, ALogP 7.64, HBA 8, HBD 0, PSA 74.31, QED 0.2
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: VDTACYBUGLTWCI-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.49, ALogP 2.7, HBA 6, HBD 3, PSA 83.35, QED 0.58
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4cccc(Cl)c4)nn23)cc1
InChIKey: ZDRUVHBRKQJQIU-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 15 mins
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 460.97, ALogP 4.14, HBA 6, HBD 3, PSA 83.35, QED 0.39
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
InChIKey: KBDZMHUBIGWJPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 589.35, ALogP 7.06, HBA 8, HBD 0, PSA 74.31, QED 0.22
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: DVIFVYZZPLRXHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant JNK3 after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 2.51, HBA 6, HBD 2, PSA 74.56, QED 0.63
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
InChIKey: OVNVZWSCIAIPJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 554.91, ALogP 6.41, HBA 8, HBD 0, PSA 74.31, QED 0.25
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc1OC
InChIKey: UHPXVJSRPCHXBM-SOFGYWHQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.35, ALogP 2.17, HBA 6, HBD 1, PSA 87, QED 0.58
Compound (SMILES): CCCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIKey: IDSPEHCJMMOLCS-WFQLQBQDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 395.59, ALogP 5.95, HBA 2, HBD 1, PSA 44.7, QED 0.59
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(C34CNCC3C4)cc2)cc1
InChIKey: SJJCRPJMKKRQSW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.49, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3ccc4ccccc4n3)CC2)c1Cl
InChIKey: KFOXMHFDNRTETJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 429.4, ALogP 5.56, HBA 4, HBD 1, PSA 31.4, QED 0.5
Compound (SMILES): Clc1cccc(N2CCN(CCCCNc3nccc4ccccc34)CC2)c1Cl
InChIKey: DPAGUJADGMJVKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.4, ALogP 5.56, HBA 4, HBD 1, PSA 31.4, QED 0.5
Compound (SMILES): CC(C)(O)CCc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: KDAUXYRYNLBXOV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A3
Measurement: IC50 >= 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 463.52, ALogP 6.79, HBA 4, HBD 1, PSA 51.58, QED 0.3
Compound (SMILES): CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIKey: UOKIJOWYTBNPIM-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 34170 nM (pChEMBL 4.46999979019165)
Descriptors: MW 458, ALogP 4.47, HBA 6, HBD 1, PSA 59.75, QED 0.46
Compound (SMILES): Cc1cc2c(cc1F)[nH]c(=O)n2C1CCN(C2CCOCC2)CC1
InChIKey: XGJTUORNDQJFHC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.41, ALogP 2.59, HBA 4, HBD 1, PSA 50.26, QED 0.92
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: NBLFFMILGMAYPO-OPVJXMOQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 27442 nM (pChEMBL 4.559999942779541)
Descriptors: MW 336.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): CCCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCCN1
InChIKey: HWJCHTVVHUINLQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 286.2, ALogP 4.1, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(NC1CCCCC1)N1OCC2CSc3ccc(F)cc3C21
InChIKey: WPNGDOZEXVRNMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.43, ALogP 3.88, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIKey: PBADEQPCYAGBIL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.32, ALogP 4.98, HBA 3, HBD 1, PSA 60.91, QED 0.62
Compound (SMILES): NC(=O)c1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1
InChIKey: UIASTQRXRWRHSW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 364.35, ALogP 4.47, HBA 4, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1cccc2ccccc12
InChIKey: VJSKWISJKOVRKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CDAISMWEOUEBRE-GPIVLXJGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.16, ALogP -3.83, HBA 6, HBD 6, PSA 121.38, QED 0.23
Compound (SMILES): CS(=O)(=O)O.Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: FSGCSTPOPBJYSX-VEIFNGETSA-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 = 19011.5 nM (pChEMBL 4.71999979019165)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): CN1CCN(c2cccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: BMJBTCPPCWVRKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.53, ALogP 3.42, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CCCN(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: XJHVIMRPUTXKEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): CCN(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: UJKGBCQEPVZELY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.56, ALogP 3.81, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccs2)on1
InChIKey: INCLMAFIIPBCRL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.33, ALogP 3.08, HBA 4, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIKey: ZSSNHLJWIDWUJU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.34, ALogP 3.05, HBA 5, HBD 1, PSA 78.92, QED 0.92
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: HERFSFFCWPWNME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.44, ALogP 5.14, HBA 6, HBD 2, PSA 74.56, QED 0.34
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: LRTVAHMMILMPNA-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.41, ALogP 4.8, HBA 6, HBD 3, PSA 83.35, QED 0.34
Compound (SMILES): O=C(O)C1CCC(N2CCN(C3=Cc4ccccc4Cn4ccnc43)CC2)CC1
InChIKey: IIRIKFXWBJTDCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SHSY5Y cells by FLPR assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.5, ALogP 3, HBA 5, HBD 1, PSA 61.6, QED 0.87
Compound (SMILES): CN1CCN(C(c2ccccc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: FFNIMQCKAVUSKV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 348.45, ALogP 2.06, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: BJEMSIVBBUBXMZ-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 334.73, ALogP 2.6, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CCC1
InChIKey: VWGSYATZAOMKDD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG at holding potential of -80 mV to +40 mV
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 610.88, ALogP 7.64, HBA 8, HBD 0, PSA 74.31, QED 0.2
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: VDTACYBUGLTWCI-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.49, ALogP 2.7, HBA 6, HBD 3, PSA 83.35, QED 0.58
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4cccc(Cl)c4)nn23)cc1
InChIKey: ZDRUVHBRKQJQIU-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.97, ALogP 4.14, HBA 6, HBD 3, PSA 83.35, QED 0.39
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
InChIKey: KBDZMHUBIGWJPD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG at holding potential of -80 mV to +40 mV
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.35, ALogP 7.06, HBA 8, HBD 0, PSA 74.31, QED 0.22
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: DVIFVYZZPLRXHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 2.51, HBA 6, HBD 2, PSA 74.56, QED 0.63
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
InChIKey: OVNVZWSCIAIPJL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG at holding potential of -80 mV to +40 mV
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 554.91, ALogP 6.41, HBA 8, HBD 0, PSA 74.31, QED 0.25
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc1OC
InChIKey: UHPXVJSRPCHXBM-SOFGYWHQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.35, ALogP 2.17, HBA 6, HBD 1, PSA 87, QED 0.58
Compound (SMILES): CCCCCC1=NN(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIKey: IDSPEHCJMMOLCS-WFQLQBQDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 395.59, ALogP 5.95, HBA 2, HBD 1, PSA 44.7, QED 0.59
Compound (SMILES): CC(C)(O)CCc1ccc(OCc2cc(-c3cccc(OC(F)F)c3)c3ncccc3c2)cc1
InChIKey: KDAUXYRYNLBXOV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A
Measurement: IC50 >= 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 463.52, ALogP 6.79, HBA 4, HBD 1, PSA 51.58, QED 0.3
Compound (SMILES): Cc1cc2c(cc1F)[nH]c(=O)n2C1CCN(C2CCOCC2)CC1
InChIKey: XGJTUORNDQJFHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells coexpressing Galpha16 subunit assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.41, ALogP 2.59, HBA 4, HBD 1, PSA 50.26, QED 0.92
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: NBLFFMILGMAYPO-OPVJXMOQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 336.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): CCCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCCN1
InChIKey: HWJCHTVVHUINLQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 286.2, ALogP 4.1, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(NC1CCCCC1)N1OCC2CSc3ccc(F)cc3C21
InChIKey: WPNGDOZEXVRNMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor assessed as inhibition of 10633-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 336.43, ALogP 3.88, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing Swedish mutant APP assessed as inhibition of intracellular amyloid beta 42 production after 16 hrs by sandwich ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): NC(=O)c1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1
InChIKey: UIASTQRXRWRHSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.35, ALogP 4.47, HBA 4, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1cccc2ccccc12
InChIKey: VJSKWISJKOVRKJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CDAISMWEOUEBRE-GPIVLXJGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.16, ALogP -3.83, HBA 6, HBD 6, PSA 121.38, QED 0.23
Compound (SMILES): CS(=O)(=O)O.Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: FSGCSTPOPBJYSX-VEIFNGETSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): CN1CCN(c2cccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: BMJBTCPPCWVRKS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHOKI cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.53, ALogP 3.42, HBA 4, HBD 0, PSA 43.86, QED 0.68