lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cl)c(OCCCS(C)(=O)=O)c(Cl)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIKey: LEQBIYIYFWBWEQ-OAQYLSRUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GP40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 593.53, ALogP 6.62, HBA 6, HBD 1, PSA 99.13, QED 0.25
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Cl)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Cl)cc3)cc2)[nH]1)C(C)C
InChIKey: HJKMXSQUWHPDOS-KRCBVYEFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 807.78, ALogP 7.53, HBA 8, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(F)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4F)cc3)cc2)[nH]1)C(C)C
InChIKey: IYDMAGVFBIEVMF-KRCBVYEFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 774.87, ALogP 6.5, HBA 8, HBD 4, PSA 174.64, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4F)cc3)cc2)[nH]1)C(C)C
InChIKey: XRJMEFUNEADJCZ-YDPTYEFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A assessed as antiviral activity against HCV by viral replicon assay
Measurement: EC50 = 0.0144 nM (pChEMBL 10.84000015258789)
Descriptors: MW 756.88, ALogP 6.36, HBA 8, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4-c4ccccc4)cc3)cc2)[nH]1)C(C)C
InChIKey: JQFOEPXHWUUGLD-IWWWZYECSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A assessed as antiviral activity against HCV by viral replicon assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 891.09, ALogP 9.56, HBA 8, HBD 4, PSA 174.64, QED 0.09
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccco2)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4-c4ccco4)cc3)cc2)[nH]1)C(C)C
InChIKey: MMRZBZJOUOCBES-JOJDORDVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A assessed as antiviral activity against HCV by viral replicon assay
Measurement: EC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 871.01, ALogP 8.74, HBA 10, HBD 4, PSA 200.92, QED 0.09
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccs2)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4-c4cccs4)cc3)cc2)[nH]1)C(C)C
InChIKey: GJCCSTXWMJVOTK-JOJDORDVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A assessed as antiviral activity against HCV by viral replicon assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 903.14, ALogP 9.68, HBA 10, HBD 4, PSA 174.64, QED 0.09
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](N=[N+]=[N-])CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: LKXSZAHVTWPWTM-QKOMDDCGSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A assessed as antiviral activity against HCV by viral replicon assay
Measurement: EC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 820.92, ALogP 6.8, HBA 10, HBD 4, PSA 272.16, QED 0.06
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](N=[N+]=[N-])CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: LKXSZAHVTWPWTM-XNJKOWBISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A assessed as antiviral activity against HCV by viral replicon assay
Measurement: EC50 = 0.0184 nM (pChEMBL 10.739999771118164)
Descriptors: MW 820.92, ALogP 6.8, HBA 10, HBD 4, PSA 272.16, QED 0.06
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](n2cc(-c3ccccc3)nn2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](n6cc(-c7ccccc7)nn6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: JUXQDJHFLRVNTE-CXAFNRCHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A assessed as antiviral activity against HCV by viral replicon assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1025.19
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](n6cc(C(=O)OC)nn6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: UIYBRPCVJPCSNB-GMYNBNIJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A assessed as antiviral activity against HCV by viral replicon assay
Measurement: EC50 = 0.0118 nM (pChEMBL 10.930000305175781)
Descriptors: MW 989.06, ALogP 4.68, HBA 18, HBD 4, PSA 288.66, QED 0.08
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](n2cc(-c3ccccc3)nn2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](n6cc(-c7ccccc7)nn6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: JUXQDJHFLRVNTE-OFDUTTAFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A assessed as antiviral activity against HCV by viral replicon assay
Measurement: EC50 = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1025.19
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](n6cc(C(=O)OC)nn6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: UIYBRPCVJPCSNB-WGQIWHIRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A assessed as antiviral activity against HCV by viral replicon assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 989.06, ALogP 4.68, HBA 18, HBD 4, PSA 288.66, QED 0.08
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1c1nc(Cl)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5C[C@H](N=[N+]=[N-])CN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Cl)cc3)cc2)[nH]1)C(C)C
InChIKey: FPGLZWQFYNVJLG-WPMUBMLPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV NS5A assessed as antiviral activity against HCV by viral replicon assay
Measurement: EC50 = 0.0112 nM (pChEMBL 10.949999809265137)
Descriptors: MW 889.81, ALogP 8.11, HBA 10, HBD 4, PSA 272.16, QED 0.06
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZNFRITHWVZXJRK-YHFBEQRYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 618.85, ALogP 5.06, HBA 7, HBD 5, PSA 136.68, QED 0.22
Compound (SMILES): Clc1ccccc1CNc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1
InChIKey: PWXHGWMZTWHEKM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 407.95, ALogP 4.82, HBA 5, HBD 2, PSA 53.08, QED 0.59
Compound (SMILES): Clc1cccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)c1
InChIKey: KEOHOXIMLALKHI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 407.95, ALogP 4.82, HBA 5, HBD 2, PSA 53.08, QED 0.59
Compound (SMILES): Clc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: OODPIPSSGLSZPL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 407.95, ALogP 4.82, HBA 5, HBD 2, PSA 53.08, QED 0.59
Compound (SMILES): Brc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: WOAVNWHCIXCOIZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 452.4, ALogP 4.93, HBA 5, HBD 2, PSA 53.08, QED 0.53
Compound (SMILES): Fc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: FFPGDISVVGINKZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.49, ALogP 4.3, HBA 5, HBD 2, PSA 53.08, QED 0.63
Compound (SMILES): Cc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: WPGWJDQGLFQPSF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 387.53, ALogP 4.47, HBA 5, HBD 2, PSA 53.08, QED 0.63
Compound (SMILES): COc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: JCSHNHCWHQCGHC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.53, ALogP 4.17, HBA 6, HBD 2, PSA 62.31, QED 0.59
Compound (SMILES): COc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1OC
InChIKey: RSFRMMSXJWXLBM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate after 5 mins by DTNB method
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 433.56, ALogP 4.18, HBA 7, HBD 2, PSA 71.54, QED 0.52
Compound (SMILES): COc1cc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc(OC)c1OC
InChIKey: HRNBEQMXRSPNKX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.58, ALogP 4.19, HBA 8, HBD 2, PSA 80.77, QED 0.46
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4ccccc4)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: DXUUCUOGOUUQQO-OHIDFYLOSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 422.53, ALogP 2.87, HBA 5, HBD 1, PSA 70.08, QED 0.75
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4cccnc4)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: GFXCTOCAZGPWLH-HLUKFBSCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 423.51, ALogP 2.26, HBA 6, HBD 1, PSA 82.97, QED 0.74
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4cccs4)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: PGNJQKHFHXVREE-GZJHNZOKSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 428.55, ALogP 2.93, HBA 6, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4ccc(C)s4)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: UEYSPDOWBSXNBR-MUCZFFFMSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.58, ALogP 3.24, HBA 6, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4sccc4C)CC[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: FHUJDTODWDYPIA-MUCZFFFMSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 442.58, ALogP 3.24, HBA 6, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CCN(C(=O)c3cccs3)C[C@H]2O)CC1
InChIKey: KJBRKAKQRIVFCD-STYNFMPRSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.52, ALogP 3.06, HBA 5, HBD 1, PSA 60.85, QED 0.78
Compound (SMILES): Cc1ccsc1C(=O)N1CC[C@@H](N2CCC(C(=O)c3ccc(F)cc3)CC2)[C@H](O)C1.O=C(O)C(=O)O
InChIKey: PLAZRMKLMUBNPD-GZJHNZOKSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.55, ALogP 3.37, HBA 5, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CCN(C(=O)c4cccs4)C[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: CVITYAJOWNFZMN-GZJHNZOKSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 428.55, ALogP 2.93, HBA 6, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): COc1ccc(C(=O)C2CCN([C@@H]3CCN(C(=O)c4ccc(C)s4)C[C@H]3O)CC2)cc1.O=C(O)C(=O)O
InChIKey: QUWFWYSXOTZVOB-MUCZFFFMSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human VAChT expressed in rat PC12 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 442.58, ALogP 3.24, HBA 6, HBD 1, PSA 70.08, QED 0.72
Compound (SMILES): Nc1nc2c(c(Nc3ccc(F)cc3)n1)-c1ccccc1C2
InChIKey: SRFCANVGZHMDGN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 292.32, ALogP 3.51, HBA 4, HBD 2, PSA 63.83, QED 0.59
Compound (SMILES): Nc1nc2c(c(Nc3cccc(Cl)c3)n1)-c1ccccc1C2
InChIKey: OPZGHXBSYDRRLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 308.77, ALogP 4.03, HBA 4, HBD 2, PSA 63.83, QED 0.59
Compound (SMILES): Nc1nc2c(c(Nc3ccccc3)n1)-c1ccccc1C2
InChIKey: BFUFGJUGGVINNF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 274.33, ALogP 3.37, HBA 4, HBD 2, PSA 63.83, QED 0.59
Compound (SMILES): CC(C)c1ccccc1Nc1nc(N)nc2c1-c1ccccc1C2
InChIKey: DFMQLARCVPAGSC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 316.41, ALogP 4.5, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): CC(C)c1ccc(Nc2nc(N)nc3c2-c2ccccc2C3)cc1
InChIKey: PUPIDEKMUKQDBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 316.41, ALogP 4.5, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): Nc1nc2c(c(Nc3cccc(F)c3)n1)-c1ccccc1C2
InChIKey: JJUMBPJQWGPNKX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.32, ALogP 3.51, HBA 4, HBD 2, PSA 63.83, QED 0.59
Compound (SMILES): Nc1nc2c(c(Nc3ccc(Cl)cc3)n1)-c1ccccc1C2
InChIKey: PUNTVOFUMRATBV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 308.77, ALogP 4.03, HBA 4, HBD 2, PSA 63.83, QED 0.59
Compound (SMILES): Nc1nc2c(c(Nc3cccc(Br)c3)n1)-c1ccccc1C2
InChIKey: QVKUVEHRSYCMGZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 353.22, ALogP 4.14, HBA 4, HBD 2, PSA 63.83, QED 0.57
Compound (SMILES): Nc1nc2c(c(Nc3ccc(Br)cc3)n1)-c1ccccc1C2
InChIKey: HESYGFVBSYSLJZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 353.22, ALogP 4.14, HBA 4, HBD 2, PSA 63.83, QED 0.57
Compound (SMILES): Nc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)-c1ccccc1C2
InChIKey: LREDHDABOIKCQR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 342.32, ALogP 4.39, HBA 4, HBD 2, PSA 63.83, QED 0.57
Compound (SMILES): COc1cccc(Nc2nc(N)nc3c2-c2ccccc2C3)c1
InChIKey: NLHWLKWHFRIZDW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SF539 cells pretreated for 60 mins measured after 1 hr by ELISA
Measurement: IC50 = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 304.35, ALogP 3.38, HBA 5, HBD 2, PSA 73.06, QED 0.61
Compound (SMILES): Nc1nc2c(c(Nc3ccc(F)c(Cl)c3)n1)-c1ccccc1C2
InChIKey: GTLDVWXJAMGWRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 326.76, ALogP 4.17, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): Nc1nc2c(c(Nc3ccc(Cl)cc3F)n1)-c1ccccc1C2
InChIKey: WHCQIGNZIYEVMT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 326.76, ALogP 4.17, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): CN1CCN(C(=O)c2cc3ccccc3s2)CC1
InChIKey: SXEZXJAKBBZQDN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.36, ALogP 2.29, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3o2)CC1
InChIKey: AWIOTFKIRZMFRN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 278.74, ALogP 2.47, HBA 3, HBD 0, PSA 36.69, QED 0.8
Compound (SMILES): CN1CCN(C(=O)c2cc3ncccc3[nH]2)CC1
InChIKey: JMKTUMJDFXQICK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.3, ALogP 0.95, HBA 3, HBD 1, PSA 52.23, QED 0.81
Compound (SMILES): CN1CCN(C(=O)c2cc3cnccc3[nH]2)CC1
InChIKey: MZXSLIHIEYRMCB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 244.3, ALogP 0.95, HBA 3, HBD 1, PSA 52.23, QED 0.81
Compound (SMILES): CN1CCN(C(=O)c2cc3ccncc3[nH]2)CC1
InChIKey: FZWZVDXXQRLKOW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.3, ALogP 0.95, HBA 3, HBD 1, PSA 52.23, QED 0.81
Compound (SMILES): CN1CCN(C(=O)c2cc3c(F)cccc3[nH]2)CC1
InChIKey: RKBSIYHCIHNUEM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 261.3, ALogP 1.69, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): CN1CCN(C(=O)c2cc3c(Cl)cccc3[nH]2)CC1
InChIKey: YAMYNVHPUKPXBR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 277.75, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3CCN(C)CC3)cc12
InChIKey: NMWDTQBYSQYGHC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 273.34, ALogP 1.56, HBA 3, HBD 1, PSA 48.57, QED 0.9
Compound (SMILES): CN1CCN(C(=O)c2cc3c(O)cccc3[nH]2)CC1
InChIKey: HWSNRQYXYQTSAP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 259.31, ALogP 1.26, HBA 3, HBD 2, PSA 59.57, QED 0.81
Compound (SMILES): CN1CCN(C(=O)c2cc3c([N+](=O)[O-])cccc3[nH]2)CC1
InChIKey: SSMKWEFTXHVXPN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.31, ALogP 1.46, HBA 4, HBD 1, PSA 82.48, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2cc3c(N)cccc3[nH]2)CC1
InChIKey: HBBUBIKYQVSDLC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 258.33, ALogP 1.14, HBA 3, HBD 2, PSA 65.36, QED 0.75
Compound (SMILES): CC(=O)c1cccc2[nH]c(C(=O)N3CCN(C)CC3)cc12
InChIKey: ZLVWZYFFCHHUGS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.35, ALogP 1.76, HBA 3, HBD 1, PSA 56.41, QED 0.86
Compound (SMILES): CN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3[nH]2)CC1
InChIKey: YLZDMOSAEQTTBH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 288.31, ALogP 1.46, HBA 4, HBD 1, PSA 82.48, QED 0.67
Compound (SMILES): CC(=O)c1ccc2[nH]c(C(=O)N3CCN(C)CC3)cc2c1
InChIKey: HXHJNPBFAXAAJP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.35, ALogP 1.76, HBA 3, HBD 1, PSA 56.41, QED 0.86
Compound (SMILES): CN1CCN(C(=O)c2cc3ccc(Cl)cc3[nH]2)CC1
InChIKey: IFQWJQPPUGREON-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 277.75, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CN1CCN(C(=O)c2cc3ccc(O)cc3[nH]2)CC1
InChIKey: BSXCOHRILIPORM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 259.31, ALogP 1.26, HBA 3, HBD 2, PSA 59.57, QED 0.81
Compound (SMILES): CN1CCN(C(=O)c2cc3ccc([N+](=O)[O-])cc3[nH]2)CC1
InChIKey: NCUDTYBWKRDVQZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.31, ALogP 1.46, HBA 4, HBD 1, PSA 82.48, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2cc3ccc(N)cc3[nH]2)CC1
InChIKey: OYOJTJSYHYYWBD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 258.32, ALogP 1.14, HBA 3, HBD 2, PSA 65.36, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2cc3cccc(F)c3[nH]2)CC1
InChIKey: CFNIGIXYHJRBGI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 261.3, ALogP 1.69, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): CCCNC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: JZTUENXQOYYBTQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 316.79, ALogP 3.73, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CCOC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1
InChIKey: PKKFZXCPMFVXGX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 363.21, ALogP 4.27, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CCCCNc1cccc(NC(=O)c2ccccc2Br)c1
InChIKey: GSHBQNVGNFDHND-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 347.26, ALogP 4.91, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC(C)CC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1
InChIKey: MOFSYUGAGGTVIT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 375.27, ALogP 4.69, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=O)CC(C)C)c1
InChIKey: LVEKVBAHRHRUIT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 310.4, ALogP 4.23, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: PXYTXXMWBPXVRV-ANJNCBFHSA-N
Target: Beta-hexosaminidase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HZK0
Assay: Competitive inhibition of Pseudomonas aeruginosa PAO1 NagZ using PNP-GlcNAc as substrate assessed as release of 4-nitrophenolate ion after 4 mins by spectrophotometric analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 204.23, ALogP -2.82, HBA 5, HBD 5, PSA 101.82, QED 0.33
Compound (SMILES): CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O.Cl
InChIKey: ZEYCQWMDZGANTF-QTDUYKOVSA-N
Target: Beta-hexosaminidase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HZK0
Assay: Competitive inhibition of Pseudomonas aeruginosa PAO1 NagZ using PNP-GlcNAc as substrate assessed as release of 4-nitrophenolate ion after 4 mins by spectrophotometric analysis
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 276.29, ALogP -2.33, HBA 6, HBD 5, PSA 128.12, QED 0.38
Compound (SMILES): CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)O.Cl
InChIKey: QQDDJZAQSOYEME-ODPUZPCVSA-N
Target: Beta-hexosaminidase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HZK0
Assay: Competitive inhibition of Pseudomonas aeruginosa PAO1 NagZ using PNP-GlcNAc as substrate assessed as release of 4-nitrophenolate ion after 4 mins by spectrophotometric analysis
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 347.37, ALogP -2.82, HBA 7, HBD 6, PSA 157.22, QED 0.29
Compound (SMILES): CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)O.Cl
InChIKey: DFNGNUWKYOBKAF-FHRSHATGSA-N
Target: Beta-hexosaminidase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HZK0
Assay: Competitive inhibition of Pseudomonas aeruginosa PAO1 NagZ using PNP-GlcNAc as substrate assessed as release of 4-nitrophenolate ion after 4 mins by spectrophotometric analysis
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 476.48, ALogP -3.47, HBA 9, HBD 8, PSA 223.62, QED 0.14
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@H]3CCN(Cc4ccc(C(=N)N)s4)C3=O)cc2c1
InChIKey: KKFJNRXJRRYNRJ-VWLOTQADSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of N-terminus His6-tagged human kallikrein 6 expressed in baculovirus infected insect sf9 cells using Boc-Phe-Ser-Arg-AMC as substrate by fluorescence analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 548.69, ALogP 4.19, HBA 6, HBD 2, PSA 116.79, QED 0.24
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3ccsc3)[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1
InChIKey: GWOFKCKOEZWDOK-QHCPKHFHSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of N-terminus His6-tagged human kallikrein 6 expressed in baculovirus infected insect sf9 cells using Boc-Phe-Ser-Arg-AMC as substrate by fluorescence analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 554.72, ALogP 4.25, HBA 7, HBD 2, PSA 116.79, QED 0.24
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc(C(=N)N)s4)C3=O)cc2c1
InChIKey: OGMALKMSTCZRBZ-IBGZPJMESA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of N-terminus His6-tagged human kallikrein 6 expressed in baculovirus infected insect sf9 cells using Boc-Phe-Ser-Arg-AMC as substrate by fluorescence analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 472.59, ALogP 2.62, HBA 6, HBD 2, PSA 116.79, QED 0.4
Compound (SMILES): CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C
InChIKey: OLPMWTXTIALTJI-PGGSLBAFSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 = 11820 nM (pChEMBL 4.929999828338623)
Descriptors: MW 708.93, ALogP 3.08, HBA 11, HBD 9, PSA 208.37, QED 0.18
Compound (SMILES): c1ccc(CN2CCC(Nc3nccc(NCc4ccc5c(c4)OCO5)n3)CC2)cc1
InChIKey: PCQQLSGOOJZBEN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.51, ALogP 3.89, HBA 7, HBD 2, PSA 71.54, QED 0.6
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: YHUAFMGVVANYBT-FKBYEOEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 461.6, ALogP 3.2, HBA 5, HBD 3, PSA 113.6, QED 0.39
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)n1O
InChIKey: PVHBFZWAZPGILL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 246.14, ALogP 0.95, HBA 4, HBD 2, PSA 75.09, QED 0.68
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)c([N+](=O)[O-])cc2c(=O)n1O
InChIKey: PNSNLNCZVCQVAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 291.14, ALogP 0.85, HBA 6, HBD 2, PSA 118.23, QED 0.46
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)c(-n3cnnc3)cc2c(=O)n1O
InChIKey: NEBXFVDNEGQGOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 313.19, ALogP 0.53, HBA 7, HBD 2, PSA 105.8, QED 0.64
Compound (SMILES): CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
InChIKey: ARTYOOFBEGPUAU-NSXHFEBNSA-N
Target: ATP-dependent clpX-like chaperone, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O76031
Assay: Inhibition of ClpX (unknown origin) expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before ATP addition and measured up to 120 mins measured by malachite green assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 512.64, ALogP 3.92, HBA 7, HBD 1, PSA 102.43, QED 0.45
Compound (SMILES): COc1cccc2cc(C(=O)N3CCN(C)CC3)[nH]c12
InChIKey: IEXNAZFIMWBQMD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.34, ALogP 1.56, HBA 3, HBD 1, PSA 48.57, QED 0.9
Compound (SMILES): CN1CCN(C(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)CC1
InChIKey: HOHACJTXMHYPLN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.31, ALogP 1.46, HBA 4, HBD 1, PSA 82.48, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2cc3cccc(C(F)(F)F)c3[nH]2)CC1
InChIKey: MWVJKDDZSLHIBJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 311.31, ALogP 2.57, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): Cc1cccc2cc(C(=O)N3CCNCC3)[nH]c12
InChIKey: WHUXRWYEPWXOOS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 243.31, ALogP 1.52, HBA 2, HBD 2, PSA 48.13, QED 0.8
Compound (SMILES): CN[C@@H]1CCN(C(=O)c2cc3cccc(C)c3[nH]2)C1
InChIKey: AEPVGIPVZCQCFW-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 257.34, ALogP 1.91, HBA 2, HBD 2, PSA 48.13, QED 0.86
Compound (SMILES): CNC1CN(C(=O)c2cc3cccc(C)c3[nH]2)C1
InChIKey: UZLDYSIIUTYYLK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 243.31, ALogP 1.52, HBA 2, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): Cc1cccc2cc(C(=O)N3CC(N4CCCC4)C3)[nH]c12
InChIKey: BXRQVVQIYIMXHP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 283.38, ALogP 2.4, HBA 2, HBD 1, PSA 39.34, QED 0.92
Compound (SMILES): CN1CCN(C(=O)c2cc3c(F)c(Cl)ccc3[nH]2)CC1
InChIKey: NDOCVJLJNQCGEI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 295.75, ALogP 2.35, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)cc(F)c3[nH]2)CC1
InChIKey: POEMXBPCUYZPQT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 295.75, ALogP 2.35, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): Cc1cc(Cl)cc2cc(C(=O)N3CCN(C)CC3)[nH]c12
InChIKey: YOCWEXPRDLKOBV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 291.78, ALogP 2.52, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)cc(N)c3[nH]2)CC1
InChIKey: HOOCMNRLRVFFQN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 292.77, ALogP 1.79, HBA 3, HBD 2, PSA 65.36, QED 0.79
Compound (SMILES): Cc1cc(Cl)cc2cc(C(=O)N3CCNCC3)[nH]c12
InChIKey: OWEYVGZDGYTHJY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 277.75, ALogP 2.18, HBA 2, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(C(=O)c2cc3cc(Cl)cc(C)c3[nH]2)C1
InChIKey: NCAHDEYGELPFIO-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 291.78, ALogP 2.56, HBA 2, HBD 2, PSA 48.13, QED 0.89
Compound (SMILES): CNC1CN(C(=O)c2cc3cc(Cl)cc(C)c3[nH]2)C1
InChIKey: TVGCVLZMFJJQNW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.75, ALogP 2.17, HBA 2, HBD 2, PSA 48.13, QED 0.88
Compound (SMILES): Cc1cc(Cl)cc2cc(C(=O)N3CC(N4CCCC4)C3)[nH]c12
InChIKey: LPPDWWYZIRIPGM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 317.82, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.92
Compound (SMILES): CN1CCCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: LNRXGOVAIQNOPI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 291.78, ALogP 2.6, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN1CCCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: JEAOOJVVTOKESY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 257.34, ALogP 1.95, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): CN1CCCN(C(=O)c2cc3cccc(C(F)(F)F)c3[nH]2)CC1
InChIKey: GHYKWLVVMWBBPJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.33, ALogP 2.96, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN1CCCN(C(=O)c2cc3c(F)cccc3[nH]2)CC1
InChIKey: RXPPALGJGKROPB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 275.33, ALogP 2.08, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): COc1cccc2cc(C(=O)N3CCCN(C)CC3)[nH]c12
InChIKey: YHSPDIVDQIHXBX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.36, ALogP 1.95, HBA 3, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): CN1CCCN(C(=O)c2cc3cccc(F)c3[nH]2)CC1
InChIKey: GUDATDNEYUQVAT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 275.33, ALogP 2.08, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): Cc1cccc2cc(C(=O)N3CCCN(C)CC3)[nH]c12
InChIKey: KLNSVJGRPLVWJT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.36, ALogP 2.25, HBA 2, HBD 1, PSA 39.34, QED 0.86
Compound (SMILES): O=C(c1cc2cccc(F)c2[nH]1)N1CC(N2CCCC2)C1
InChIKey: HAEAFUWYKFBAEF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 287.34, ALogP 2.23, HBA 2, HBD 1, PSA 39.34, QED 0.92
Compound (SMILES): O=C(c1cc2cccc(F)c2[nH]1)N1CCNCC1
InChIKey: MKDUNKHURMNDBJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 247.27, ALogP 1.35, HBA 2, HBD 2, PSA 48.13, QED 0.8
Compound (SMILES): CN[C@@H]1CCN(C(=O)c2cc3cccc(F)c3[nH]2)C1
InChIKey: XSDXIPHQBWTWHC-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 261.3, ALogP 1.74, HBA 2, HBD 2, PSA 48.13, QED 0.86
Compound (SMILES): CNC1CN(C(=O)c2cc3cccc(F)c3[nH]2)C1
InChIKey: LSGVAKKNJFZGQD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 247.27, ALogP 1.35, HBA 2, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CC(N2CCCC2)C1
InChIKey: OVBHTJIYFFOHIM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 303.79, ALogP 2.74, HBA 2, HBD 1, PSA 39.34, QED 0.93
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCNCC1
InChIKey: VVSODWCZWFMKJG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 277.75, ALogP 2.26, HBA 2, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): CN1CCCN(C(=O)c2cc3cc(Cl)cc(F)c3[nH]2)CC1
InChIKey: LCBUMKUXFYYSIA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 309.77, ALogP 2.74, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN1CCCN(C(=O)c2cc3c(F)c(Cl)ccc3[nH]2)CC1
InChIKey: LORHFJNUVYGRQK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 309.77, ALogP 2.74, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): O=C(c1cc2cc(Cl)cc(F)c2[nH]1)N1CC(N2CCCC2)C1
InChIKey: ZNXZFUKGQBGFTI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.78, ALogP 2.88, HBA 2, HBD 1, PSA 39.34, QED 0.92