lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C2CCN(C[C@H](O)CO)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: KXWHALCUEMIJMC-QFIPXVFZSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 503.6, ALogP 3.69, HBA 9, HBD 3, PSA 104.38, QED 0.32
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCCC1
InChIKey: NIUKPMFNVBYRMB-XJXORFBLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 426.56, ALogP 2.64, HBA 6, HBD 2, PSA 87.58, QED 0.77
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCCCC1
InChIKey: WOBPMJGMMUTQIX-KCIVTLSTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.59, ALogP 3.03, HBA 6, HBD 2, PSA 87.58, QED 0.75
Compound (SMILES): CC1(c2nc(N3CCOCC3)ncc2C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CC1
InChIKey: YKOIHNGPJULCAM-KZHQWQGASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.53, ALogP 2.03, HBA 6, HBD 2, PSA 87.58, QED 0.79
Compound (SMILES): CCCOc1nc(N2CCOCC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: APDKOHCMOJCMBH-UEYBDPOWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 416.52, ALogP 1.77, HBA 7, HBD 2, PSA 96.81, QED 0.73
Compound (SMILES): CC(C)C[C@H](CN(C=O)[C@H](Cc1ccccc1)CN(C=O)CCN(C=O)CCN(C=O)[C@@H](CN)Cc1ccc(O)cc1)NS(C)(=O)=O
InChIKey: BVCIBLFWZSQKTG-XWHIBYANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPDPE from human recombinant kappa-opioid receptor expressed in CHO cells after 60 mins by liquid scintillation assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 674.87, ALogP 0.67, HBA 8, HBD 3, PSA 173.66, QED 0.13
Compound (SMILES): Brc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: DIWOMLNVEBVEHE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 in human doxorubicin-resistant A2780adr cells assessed as Calcein AM accumulation treated 30 mins before Calcein AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 12380 nM (pChEMBL 4.909999847412109)
Descriptors: MW 376.26, ALogP 5.8, HBA 3, HBD 1, PSA 37.81, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1OC
InChIKey: LUUUIUBMYQYODQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-gp overexpressed in doxorubicin resistant A2780adr cells preincubated for 30 mins prior to calcein AM addition measured every 60 secs up to 90 mins by calcein AM accumulation assay
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: YIGNYKLWOLKRGB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 342.36, ALogP 4.95, HBA 5, HBD 1, PSA 80.95, QED 0.42
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: XJORFSBXGDSFOQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 322.37, ALogP 4.91, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23)cc1O
InChIKey: CNCOWHMBYWEBGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.88, ALogP 3.04, HBA 7, HBD 2, PSA 115.13, QED 0.48
Compound (SMILES): COc1cc(Cl)c(-c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23)cc1OC
InChIKey: JLZNENFSPWZCAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.91, ALogP 3.35, HBA 7, HBD 1, PSA 104.13, QED 0.47
Compound (SMILES): CCN(CC)CCOc1cc(-c2nc(SCC(=O)NC)nc3[nH]cc(C#N)c23)c(Cl)cc1Cl
InChIKey: ABQRRZZEGCBSBT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.45, ALogP 4.36, HBA 7, HBD 2, PSA 106.93, QED 0.31
Compound (SMILES): CCN(CC)CCSc1nc(-c2cc(OC)c(C#N)cc2Cl)c2c(C#N)c[nH]c2n1
InChIKey: HKUOVWSDWHZGOB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 440.96, ALogP 4.46, HBA 7, HBD 1, PSA 101.62, QED 0.41
Compound (SMILES): COc1cc(C2CCN(C(=O)C(C)(C)N)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: NBLXWOQTZXCMKV-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.63, ALogP 4.6, HBA 8, HBD 2, PSA 107.01, QED 0.37
Compound (SMILES): COc1cc(C2CCN(C(=O)C3CCN3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: MNUHUBSGVGOPGM-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.61, ALogP 4.23, HBA 8, HBD 2, PSA 93.02, QED 0.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: OYFPDRMHCIQNHZ-QHNAYFJPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1045.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: NMLATCDGFYOQGB-DCMCIBSESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1037.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UJONUJWQMPOLGZ-DSNABAJCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1065.33
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ZKVMGHUNBFIVQU-BTQIASGJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1093.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: RLPWJSZVGNKKIJ-YBEGZINPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1121.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DXCPTXCRBFZDAZ-JRNDJQCJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1149.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCc2ccc(CCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YJVTYNNPLFCDNS-KDWLGRJZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1197.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCOCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: CAABEPVOUKDUDS-YBEGZINPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1137.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UDMWALGUCNANOV-CEQBHCGOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1085.32
Compound (SMILES): CSc1nc(-c2cc(OCCN3CCCC3)c(Cl)cc2Cl)c2c(C#N)c[nH]c2n1
InChIKey: JWYPCMQCDIAERN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 448.38, ALogP 5, HBA 6, HBD 1, PSA 77.83, QED 0.42
Compound (SMILES): CCN(CC)CCOc1cc(-c2nc(SC)nc3[nH]cc(C#N)c23)c(Cl)cc1Cl
InChIKey: IHFHSLBOLZZRTN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.4, ALogP 5.25, HBA 6, HBD 1, PSA 77.83, QED 0.37
Compound (SMILES): CCN(CC)CCSc1nc(-c2cc(OC)c(Cl)cc2Cl)c2c(C#N)c[nH]c2n1
InChIKey: BMPOOCYRLGEDIG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.4, ALogP 5.25, HBA 6, HBD 1, PSA 77.83, QED 0.37
Compound (SMILES): Br.Oc1ccc([C@H]2CN[C@@H]3CCc4cc(O)c(O)cc4[C@H]3C2)cc1
InChIKey: HVXKRBGIMSFFEJ-WGUYJYMSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2long receptor expressed in HEK293 cells after 30 mins by scintillation counting
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 311.38, ALogP 2.98, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): Br.CCCN1C[C@H](c2ccc(O)cc2)C[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: SCPZZHOBAUELHR-GJYOXNSLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 30 mins by scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 353.46, ALogP 4.1, HBA 4, HBD 3, PSA 63.93, QED 0.73
Compound (SMILES): Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: VMGGIKVXYOZFJO-ZDUSSCGKSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 6.8 by Dixon plot
Measurement: Ki = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): Nc1nc2[nH]c(CCCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
InChIKey: JBVKQLSCSCXKDY-AWEZNQCLSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 6.8 by Dixon plot
Measurement: Ki = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIKey: CAOTVXGYTWCKQE-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SphK1 using NBD-sphingosine as substrate after 2 hrs in presence of ATP by HPLC method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.92, ALogP 4.89, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1
InChIKey: YEYZALQTJCVXIJ-HXUWFJFHSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 using sphingosine as substrate after 15 to 20 mins in presence of [gamma-32P]ATP by Cerenkov counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.51, ALogP 3.86, HBA 3, HBD 2, PSA 55.48, QED 0.54
Compound (SMILES): CCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: YZYREKFFEADPNT-HFSDZXIBSA-M
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant SphK1 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine as substrate and [32gammaP]ATP by scintillation counting
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 330.58, ALogP 6.32, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: KFHXSDQSKZULMX-VZUNXAKGSA-M
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant SphK1 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine as substrate and [32gammaP]ATP by scintillation counting
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 386.69, ALogP 7.88, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): CCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: YUWGGPMTDPAPNO-AQHJXTDQSA-M
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant SphK1 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine as substrate and [32gammaP]ATP by scintillation counting
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 400.72, ALogP 8.27, HBA 0, HBD 0, PSA 0, QED 0.22
Compound (SMILES): CCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: DFGBEZDMWCLNQQ-LMCBUODESA-M
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant SphK1 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine as substrate and [32gammaP]ATP by scintillation counting
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 414.74, ALogP 8.66, HBA 0, HBD 0, PSA 0, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: WOXFCJJINJJGAQ-YXCNMEOSSA-M
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant SphK1 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine as substrate and [32gammaP]ATP by scintillation counting
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 442.8, ALogP 9.44, HBA 0, HBD 0, PSA 0, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: MJZOFMSMCSFQNQ-SLLDEWIRSA-M
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant SphK1 expressed in baculovirus infected Sf9 cells using D-erythro-sphingosine as substrate and [32gammaP]ATP by scintillation counting
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 470.85, ALogP 10.22, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): COc1ccc(N2CCN(CC[C@@H](OC(N)=O)c3ccccc3)CC2)cc1
InChIKey: MYJQZBNYMUUXQI-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 369.47, ALogP 3.04, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): NC(=O)O[C@H](CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: RNJZQFLXHPPPGR-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 339.44, ALogP 3.04, HBA 4, HBD 1, PSA 58.8, QED 0.88
Compound (SMILES): NC(=O)O[C@@H](CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: RNJZQFLXHPPPGR-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 339.44, ALogP 3.04, HBA 4, HBD 1, PSA 58.8, QED 0.88
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIKey: WMEZJLVASNMERI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 373.88, ALogP 3.69, HBA 4, HBD 1, PSA 58.8, QED 0.84
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccccc2F)CC1)c1ccccc1
InChIKey: VGDWWWGOODRXEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.43, ALogP 3.17, HBA 4, HBD 1, PSA 58.8, QED 0.86
Compound (SMILES): Cc1ccccc1N1CCN(CCC(OC(N)=O)c2ccccc2)CC1
InChIKey: SAFRUOMVORAUIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 353.47, ALogP 3.34, HBA 4, HBD 1, PSA 58.8, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(CCC(OC(N)=O)c2ccccc2)CC1
InChIKey: UIBMFGZVKSYOGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 97.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 369.47, ALogP 3.04, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): COc1cccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)c1
InChIKey: HJAIACYBZSZYNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 369.47, ALogP 3.04, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): NC(=O)OC(CCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
InChIKey: BAVFRUKRIHEOSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 373.88, ALogP 3.69, HBA 4, HBD 1, PSA 58.8, QED 0.84
Compound (SMILES): NC(=O)OC(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIKey: BPFQZUCWIXKIDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 407.44, ALogP 4.05, HBA 4, HBD 1, PSA 58.8, QED 0.78
Compound (SMILES): Cc1cccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)c1
InChIKey: HTIKKDYTZFOQEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 353.47, ALogP 3.34, HBA 4, HBD 1, PSA 58.8, QED 0.87
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIKey: JMJSUMRLPWXEQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 384.44, ALogP 2.94, HBA 6, HBD 1, PSA 101.94, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)cc1
InChIKey: MYJQZBNYMUUXQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.47, ALogP 3.04, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: LAWPPIQNECCPAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 357.43, ALogP 3.17, HBA 4, HBD 1, PSA 58.8, QED 0.86
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: WBSQSZXEXGMKDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 373.88, ALogP 3.69, HBA 4, HBD 1, PSA 58.8, QED 0.84
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIKey: BCWLVXCXXSHWSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 407.44, ALogP 4.05, HBA 4, HBD 1, PSA 58.8, QED 0.78
Compound (SMILES): Cc1ccc(N2CCN(CCC(OC(N)=O)c3ccccc3)CC2)cc1
InChIKey: RHPUHEVTHYOECN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.47, ALogP 3.34, HBA 4, HBD 1, PSA 58.8, QED 0.87
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCOCCSC(C)=O)NC1=O
InChIKey: QOVFQFLLZDKEDL-YYGZZXRFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 648.85, ALogP 2.21, HBA 9, HBD 3, PSA 150.98, QED 0.26
Compound (SMILES): O=C1N[C@@H]2CCOCCSSCCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: OJBBUEJBPJGQNL-GSPCLOLRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.76, ALogP 2.05, HBA 7, HBD 3, PSA 116.84, QED 0.47
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCSC(C)=O)NC(=O)C(C)(C)NC1=O
InChIKey: FISBIMNWLAHVKP-FDFHNCONSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorimetric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 584.81, ALogP 2.54, HBA 8, HBD 3, PSA 141.75, QED 0.3
Compound (SMILES): CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCOCCSC(C)=O)NC(=O)C(C)(C)NC1=O
InChIKey: DUABJLZESSBUAG-PCCBWWKXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 by fluorimetric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 586.78, ALogP 1.38, HBA 9, HBD 3, PSA 150.98, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
InChIKey: NXTMDUWTQZXRRK-GXCCDKSUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.69, ALogP 1.2, HBA 7, HBD 5, PSA 166.17, QED 0.15
Compound (SMILES): N#Cc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: WCXUWQZNCRRRDD-SANMLTNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.47, ALogP 5.12, HBA 5, HBD 1, PSA 76.8, QED 0.53
Compound (SMILES): N#Cc1cccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: QIUVHPATBGGVRR-SANMLTNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 516.47, ALogP 5.12, HBA 5, HBD 1, PSA 76.8, QED 0.53
Compound (SMILES): N#Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: VNYAKKUPVDUAEG-SANMLTNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.47, ALogP 5.12, HBA 5, HBD 1, PSA 76.8, QED 0.53
Compound (SMILES): Cc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: GKKOWDZJMOVEBY-SANMLTNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 505.49, ALogP 5.55, HBA 4, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): Cc1cccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: CGPUMTTUBWGRHT-SANMLTNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 505.49, ALogP 5.55, HBA 4, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: QLGIWKYNMSCERQ-SANMLTNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.49, ALogP 5.55, HBA 4, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): COc1ccccc1C[C@@H](C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: VOPUEJLKUSXAOZ-VWLOTQADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 521.49, ALogP 5.25, HBA 5, HBD 1, PSA 62.24, QED 0.49
Compound (SMILES): COc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: RMSWKUOSOVPFPF-SANMLTNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 521.49, ALogP 5.25, HBA 5, HBD 1, PSA 62.24, QED 0.49
Compound (SMILES): O=C(O)[C@H](Cc1cccc(C(F)(F)F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: NMLHPAJBQUFHAV-VWLOTQADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 559.46, ALogP 6.26, HBA 4, HBD 1, PSA 53.01, QED 0.41
Compound (SMILES): O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)cc3)CC2)CC1
InChIKey: BATQCPTUBUKUDO-VWLOTQADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475, ALogP 4.73, HBA 4, HBD 1, PSA 53.01, QED 0.6
Compound (SMILES): O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: NHOMRPYETSURDH-DEOSSOPVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 509.45, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(CC2CCN([C@@H](Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIKey: MOHMWXTYADLKCG-VWLOTQADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.03, ALogP 5.04, HBA 4, HBD 1, PSA 53.01, QED 0.56
Compound (SMILES): Cc1cc(F)ccc1OC1CCN(CC2CCN([C@@H](Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIKey: CWXOTCCLEKNUJY-VWLOTQADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.58, ALogP 4.52, HBA 4, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl
InChIKey: HLXZPGHNFUSVMT-SANMLTNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 489.03, ALogP 5.04, HBA 4, HBD 1, PSA 53.01, QED 0.56
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)c1Cl
InChIKey: SEIOTCVWLCUESB-DEOSSOPVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 523.48, ALogP 5.69, HBA 4, HBD 1, PSA 53.01, QED 0.48
Compound (SMILES): Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIKey: WKNWCTUFTMDACE-DEOSSOPVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 523.48, ALogP 5.69, HBA 4, HBD 1, PSA 53.01, QED 0.48
Compound (SMILES): Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(C#N)c1Cl
InChIKey: GEMBQNHUTJFAFL-VWLOTQADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 514.04, ALogP 4.91, HBA 5, HBD 1, PSA 76.8, QED 0.54
Compound (SMILES): C[C@](Cc1ccccc1)(C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: ZNOFXQRZLXBDTB-MHZLTWQESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 505.49, ALogP 5.63, HBA 4, HBD 1, PSA 53.01, QED 0.5
Compound (SMILES): C[C@](Cc1ccc(F)cc1)(C(=O)O)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: YDHQRFQQOKRWAD-MHZLTWQESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 523.48, ALogP 5.77, HBA 4, HBD 1, PSA 53.01, QED 0.48
Compound (SMILES): Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccccc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIKey: MYZGZNJBQOQRTJ-DEOSSOPVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.49, ALogP 5.55, HBA 4, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): Cc1c(OC2CCN(CC3CCN([C@@](C)(Cc4ccccc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIKey: TYDWSEQLTIBAPO-NDEPHWFRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 519.51, ALogP 5.94, HBA 4, HBD 1, PSA 53.01, QED 0.47
Compound (SMILES): Cc1c(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIKey: AYPGYVOWMUSFPT-NDEPHWFRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 537.5, ALogP 6.08, HBA 4, HBD 1, PSA 53.01, QED 0.44
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(CC2CCN([C@@](C)(Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIKey: AQVKRBFXFFKXJV-NDEPHWFRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 in human eosinophils assessed as inhibition of CCL24-induced morphological changes by FACS flow cytometric analysis
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 503.06, ALogP 5.43, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): Cc1cc(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl
InChIKey: LEHDCEDFGAFVGX-NDEPHWFRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.06, ALogP 5.43, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): Cc1cc(F)ccc1OC1CCN(CC2CCN([C@@](C)(Cc3ccc(F)cc3)C(=O)O)CC2)CC1
InChIKey: LLEJNWFSXZIFMW-NDEPHWFRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 486.6, ALogP 4.91, HBA 4, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: XLHRSIAQCNHEIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 294.4, ALogP 3.08, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O[C@H](CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: NVLCVVRIEJYTIG-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 296.41, ALogP 2.93, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): O[C@@H](CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: NVLCVVRIEJYTIG-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 296.41, ALogP 2.93, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): NC(=O)OC(CCN1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: RNJZQFLXHPPPGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 339.44, ALogP 3.04, HBA 4, HBD 1, PSA 58.8, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: QVLZVRFIGXNZMN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 526.49, ALogP 4.71, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): O=C(O)C(c1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: DWNROPYUHGRJJG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.41, ALogP 5.13, HBA 4, HBD 1, PSA 53.01, QED 0.64
Compound (SMILES): O=C(O)C(c1ccccc1)N1CCCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: FLDDBSYUKQDTDX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.43, ALogP 5.37, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)C(c1ccccc1)N1CCO[C@@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: DCPIUFZZSDRFTC-AJZOCDQUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.4, ALogP 4.36, HBA 5, HBD 1, PSA 62.24, QED 0.64
Compound (SMILES): O=C(O)C(c1ccccc1)N1CCO[C@H](CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: DCPIUFZZSDRFTC-PPUHSXQSSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 479.4, ALogP 4.36, HBA 5, HBD 1, PSA 62.24, QED 0.64
Compound (SMILES): O=C(O)C(c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: JHJPBZPNRYMQKP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.43, ALogP 5.37, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)[C@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: JHJPBZPNRYMQKP-DEOSSOPVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.43, ALogP 5.37, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)[C@@H](c1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: JHJPBZPNRYMQKP-XMMPIXPASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 477.43, ALogP 5.37, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: UMSPPMMERAOIRT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 463.41, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): O=C(O)c1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: SUHCNXHLKUQVER-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.41, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): O=C(O)c1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: CUIDNQSCWXAPRS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.41, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.62
Compound (SMILES): O=C(O)Cc1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: CCXXDPNVVABEGJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.43, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)Cc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: VTIFNIOOCLEWLJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.43, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)Cc1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: FOQNONLDPFMOKP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.43, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)COc1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: MNSGCVNHLLGCDG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 493.43, ALogP 5.22, HBA 5, HBD 1, PSA 62.24, QED 0.54
Compound (SMILES): O=C(O)COc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: VLUYCVQWTQUWPI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.43, ALogP 5.22, HBA 5, HBD 1, PSA 62.24, QED 0.54
Compound (SMILES): O=C(O)COc1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: DKVGJRLHFIQFEM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 493.43, ALogP 5.22, HBA 5, HBD 1, PSA 62.24, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1CN1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: DMQWGZFKPDYZCH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.43, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)c1cccc(CN2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: JVDFBAQLTSMMBQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.43, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: REJVZJBLJWRHQL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.43, ALogP 5.45, HBA 4, HBD 1, PSA 53.01, QED 0.58
Compound (SMILES): O=C(O)c1cccnc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: ROQGCKBWSKAVEH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 464.39, ALogP 4.85, HBA 5, HBD 1, PSA 65.9, QED 0.66
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: YDRCHQQFHSPVMO-VWLOTQADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.46, ALogP 5.24, HBA 4, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: YDRCHQQFHSPVMO-RUZDIDTESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 491.46, ALogP 5.24, HBA 4, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1Cl)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: IUIGATKKQCOBAF-VWLOTQADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.9, ALogP 5.9, HBA 4, HBD 1, PSA 53.01, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccc(Cl)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: KCLONPRRKHVPLU-VWLOTQADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 525.9, ALogP 5.9, HBA 4, HBD 1, PSA 53.01, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1F)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: YFTFPJHCROIDGR-VWLOTQADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 509.45, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): O=C(O)[C@H](Cc1cccc(F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: MANRLQSCJCTMOZ-VWLOTQADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 509.45, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): O=C(O)[C@H](Cc1ccc(F)cc1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: UJDYUOWUTALBPP-VWLOTQADSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 509.45, ALogP 5.38, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3cccc(C(=O)N4CCCCC4)c3)n2)cc1
InChIKey: AMGRGTYETFMYTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SMG1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q15
Assay: Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 437.53, ALogP 3.16, HBA 6, HBD 2, PSA 118.28, QED 0.63