lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2c1C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: CCFJJHFDZNFADQ-UXQCFNEQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 202.26, ALogP 0.79, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2ccccc21
InChIKey: QEYATYWUPMRWQP-UXQCFNEQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.23, ALogP 0.49, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): Cc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: BUUCCZQTOWADCK-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5-HT2C receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 236.7, ALogP 1.45, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): CCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: LCSUYPLAJDFOPV-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.73, ALogP 1.7, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CCCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: KDQDLBUUQXAIEY-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2C receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 264.76, ALogP 2.09, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CCc1ccc(Cl)c2c1[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: TVRYULRVVKKIMV-GNAZCLTHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 250.73, ALogP 1.7, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cl.O=C1N[C@H]2CNC[C@@H]2c2ccc(Cl)c(Cl)c21
InChIKey: GYAMIAFDFGPBLN-HNJRQZNRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 257.12, ALogP 1.79, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): Cc1ccc2c(c1Cl)C(=O)N[C@H]1CNC[C@H]21.Cl
InChIKey: ATRDWUIBOZSQLL-RJUBDTSPSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 236.7, ALogP 1.45, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): CCc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1N(C)C2=O.Cl
InChIKey: SPUFPAWPFKPQSW-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.76, ALogP 2.04, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: PORJTZAEJQLNJS-DHXVBOOMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by scintillation counting analysis
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 216.28, ALogP 1.1, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): CCc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
InChIKey: OYVMLFPEBRBZAD-LYCTWNKOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2B receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 1.36, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): N#Cc1ccc(N2CCC(O)(Cc3ccccc3)C2)cc1Cl
InChIKey: NOTNXUMZXQAPPB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.8, ALogP 3.4, HBA 3, HBD 1, PSA 47.26, QED 0.94
Compound (SMILES): N#Cc1ccc(N2CCC(O)C2)cc1Cl
InChIKey: MZHRLYSIRDXSOJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 222.68, ALogP 1.78, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): N#Cc1ccc(N2CCC(O)(c3ccccc3)C2)cc1Cl
InChIKey: IBMUCEBOZFGDGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 298.77, ALogP 3.31, HBA 3, HBD 1, PSA 47.26, QED 0.93
Compound (SMILES): N#Cc1ccc(N2CCC(O)(c3ccc(F)cc3)C2)cc1Cl
InChIKey: APGSUVBRVVNRPJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 316.76, ALogP 3.45, HBA 3, HBD 1, PSA 47.26, QED 0.92
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(F)cc1
InChIKey: OVDZZJAUKDINIY-SGTLLEGYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 330.79, ALogP 3.84, HBA 3, HBD 1, PSA 47.26, QED 0.91
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(N)=O)cc1
InChIKey: CONUXBCBVUEWCE-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 355.83, ALogP 2.8, HBA 4, HBD 2, PSA 90.35, QED 0.89
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cc1
InChIKey: KORIGYKUUPAWED-RBZFPXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 369.85, ALogP 3.06, HBA 4, HBD 2, PSA 76.36, QED 0.87
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)nc1
InChIKey: UAOZWGPKKJVBSQ-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cn1
InChIKey: ZZRUBPUOTYXWMT-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(=O)N(C)C)nc1
InChIKey: GKWGLSVLWXPCQU-RBZFPXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.87, ALogP 2.79, HBA 5, HBD 1, PSA 80.46, QED 0.88
Compound (SMILES): CNC(=O)c1ccc([C@@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@@H]2C)cn1
InChIKey: ZZRUBPUOTYXWMT-CWTRNNRKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luciferase activity by reporter gene assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 370.84, ALogP 2.45, HBA 5, HBD 2, PSA 89.25, QED 0.87
Compound (SMILES): C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(N2CCCC2=O)nc1
InChIKey: OSTYBKGPXMJZRP-QKKBWIMNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild type Androgen receptor (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.88, ALogP 3.22, HBA 5, HBD 1, PSA 80.46, QED 0.86
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(OC)c3)[C@H]2C)cn1
InChIKey: LDUKQKKGUQPSNE-RBZFPXEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild type Androgen receptor (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.42, ALogP 1.81, HBA 6, HBD 2, PSA 98.48, QED 0.86
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)cc3)[C@H]2C)cn1
InChIKey: WLYBSAPGUZCDGP-DJJJIMSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild type Androgen receptor (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 336.4, ALogP 1.8, HBA 5, HBD 2, PSA 89.25, QED 0.89
Compound (SMILES): CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(F)c3)[C@H]2C)cn1
InChIKey: OKEFCPLFHOVMQE-BUXKBTBVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild type Androgen receptor (unknown origin) expressed in Freestyle293F cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 354.39, ALogP 1.94, HBA 5, HBD 2, PSA 89.25, QED 0.88
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: NOMMDDJXQZMDFN-UKTHLTGXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 387.42, ALogP 1.9, HBA 6, HBD 2, PSA 131.51, QED 0.57
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: GHISFLWEZHJNCZ-XYOKQWHBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 373.39, ALogP 1.59, HBA 6, HBD 3, PSA 142.51, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: SNMPAPSBGBKXIB-YRNVUSSQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 359.36, ALogP 1.29, HBA 6, HBD 4, PSA 153.51, QED 0.37
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: MHRHXOFNYLOFBQ-FMIVXFBMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 343.36, ALogP 1.59, HBA 5, HBD 3, PSA 133.28, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XLPNGVMWJRAKDJ-SDNWHVSQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 370.43, ALogP 1.95, HBA 5, HBD 2, PSA 116.29, QED 0.62
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KVHOSNWOURHMFC-DUEVJXGLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 353.4, ALogP 2.44, HBA 4, HBD 2, PSA 113.05, QED 0.49
Compound (SMILES): N#C/C(=C\c1cccs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BMEIBNMJGNTCBC-CSKARUKUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 333.39, ALogP 1.94, HBA 5, HBD 2, PSA 113.05, QED 0.66
Compound (SMILES): N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VIYDJORIKGLHBK-KPKJPENVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 371.37, ALogP 1.61, HBA 6, HBD 2, PSA 131.51, QED 0.62
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: CKWVTUATPSJHFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 343.36, ALogP 1.81, HBA 5, HBD 3, PSA 126.25, QED 0.67
Compound (SMILES): N#C/C(=N\Nc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KVVSPMCJJRRQDX-XSFVSMFZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 343.37, ALogP 1.26, HBA 6, HBD 3, PSA 137.44, QED 0.55
Compound (SMILES): N#C/C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)=C(\S)Nc1ccccc1
InChIKey: SUJMKTHGHQXFCQ-JQIJEIRASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.45, ALogP 2.05, HBA 6, HBD 4, PSA 125.08, QED 0.36
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)/C(=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)S1
InChIKey: IXGBFMMLEHEAAF-MNDPQUGUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 441.49, ALogP 2.16, HBA 8, HBD 2, PSA 145.72, QED 0.53
Compound (SMILES): N#CCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IQSWUJWQROLSRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 239.26, ALogP 0.19, HBA 4, HBD 2, PSA 113.05, QED 0.78
Compound (SMILES): N#C/C(=C\c1ccccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QVZVTKGJWKKFND-FMIVXFBMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 361.81, ALogP 2.53, HBA 4, HBD 2, PSA 113.05, QED 0.64
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LEEOVQVTACFZCO-YRNVUSSQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 396.25, ALogP 3.19, HBA 4, HBD 2, PSA 113.05, QED 0.61
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YWYCMJVJVXTPGX-FMIVXFBMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.36, ALogP 1.79, HBA 6, HBD 2, PSA 156.19, QED 0.35
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QXQNJZWSHHTRMF-JLHYYAGUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.39, ALogP 1.89, HBA 5, HBD 2, PSA 122.28, QED 0.62
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: QINDFPJMDWKMJO-UXKBMQANSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 9.93 nM (pChEMBL 8)
Descriptors: MW 1392.8
Compound (SMILES): Clc1cccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1
InChIKey: UUSPTDRDECONSP-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 287.79, ALogP 4.07, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1cccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: MCHVXQNUHBOZIA-GUYCJALGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1cc(Cl)cc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1
InChIKey: MJNJOFYBUSUCSO-GUYCJALGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1cc(Cl)cc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIKey: MJNJOFYBUSUCSO-CXAGYDPISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.24, ALogP 4.72, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: FGQTUBBIXYISNM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)NO
InChIKey: ZVJILQAAQQNBOP-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS5 expressed in HEK293 cells using Abz-TESEwSRGAIY-Dpa-KK as substrate measured for 2 hrs by fluorometric analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 336.37, ALogP 1.05, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIKey: UGRPRGWEEBXORM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.37, ALogP 1.65, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)nc1)NO
InChIKey: BTMSEVQRJBBBAY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 323.33, ALogP 0.66, HBA 6, HBD 3, PSA 117.62, QED 0.53
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)NO
InChIKey: CHTZMALPRVCUIK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.8, ALogP 1.84, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(C(C)C)cc1
InChIKey: QCXBVGNDRYQVJO-GRSHGNNSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 336.41, ALogP 5.75, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: ITNPUMWFZSSQHR-OURKOHGDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Mixed type inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 1089.34
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: GGDCRYXHMVNDSR-MBXWNNNFSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of postacid activity of human constitutive 20s proteasome beta-1 subunit using Z-LLE-betaNA as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1202.5
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VZMANQFEVRSMIN-WHDKMUDOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of postacid activity of human constitutive 20s proteasome beta-1 subunit using Z-LLE-betaNA as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1749.09
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: SHLORHMSEWCWNG-XXWMGPBWSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of postacid activity of human constitutive 20s proteasome beta-1 subunit using Z-LLE-betaNA as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1862.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VORINBOSCFXILU-XTUFHSFUSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of postacid activity of human constitutive 20s proteasome beta-1 subunit using Z-LLE-betaNA as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1975.41
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VTCPKUWVGRDXTB-BFFKYOPISA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of postacid activity of human constitutive 20s proteasome beta-1 subunit using Z-LLE-betaNA as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 2088.57
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: POKHUQMVRUQAIR-VLGFDKLWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2314.89
Compound (SMILES): C/C=C\NC(=O)[C@H]1NC(=O)[C@H](CC(N)=O)CC(=O)[C@@H](NC(=O)C(=O)[C@@H](C)CC)Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@@H]1O
InChIKey: AFHGEWVXXQPUJF-JDBYEFRYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 677.71, ALogP -0.2, HBA 10, HBD 8, PSA 254.32, QED 0.17
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: LEFDHTPNDGQXKD-KUNNGYQLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Mixed type inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-substrate-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 749.87, ALogP 4.24, HBA 8, HBD 6, PSA 184.19, QED 0.1
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: PNAOQGBEWNBVLZ-NTFIELQZSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of postacid activity of human constitutive 20s proteasome beta-1 subunit using Z-LLE-betaNA as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 649.75, ALogP 2.67, HBA 7, HBD 6, PSA 171.88, QED 0.12
Compound (SMILES): Cc1ccccc1-c1ccc(Cn2cccc(O)c2=S)cc1
InChIKey: DOHFVNLRXRZBSF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human LNCAP cells assessed as tubulin acetylation by Western blot analysis
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(CO)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: RAZOFRCGTLUGNK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.42, ALogP 2.9, HBA 4, HBD 4, PSA 93.7, QED 0.5
Compound (SMILES): Fc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(Cl)c1
InChIKey: GFBHUZKPXOPMMX-GUYCJALGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 305.78, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: GIKANUDLIOICAL-KSSFIOAISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.82, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: BMBZYVSLEAFRRW-KSSFIOAISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.37, ALogP 3.33, HBA 5, HBD 1, PSA 73.63, QED 0.65
Compound (SMILES): Clc1cc(Cl)c(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIKey: OIMUKKZXUMOQAB-SJKOYZFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Clc1ccc(Cl)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: HIKRIVCRSDESKA-LRDDRELGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Clc1ccc(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: HIKRIVCRSDESKA-MLGOLLRUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Fc1ccc(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: DPINDTNFGDXWLU-LRDDRELGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1ccc(F)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: DPINDTNFGDXWLU-MLGOLLRUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1cc(F)c(F)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1F
InChIKey: QLILSXLCYHMHMR-BDJLRTHQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.3, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(CCN2CCOCC2)c2ccccc12
InChIKey: JPEDAXPHURVMGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2-receptor expressed in CHO-K1 cells coexpressing G-alpha16 by Fluo-4-AM dye based calcium mobilization assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 408.55, ALogP 3.07, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): COC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: ZREKTMNXUFQZAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor Q63R mutant
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 325.45, ALogP 4.33, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CCOC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: CLJSEPHWOLCFPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 339.48, ALogP 4.72, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COCCOC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: SXVNZFOIDCRHRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor Q63R mutant
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 369.51, ALogP 4.34, HBA 3, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: XFUZEHDTQWLVQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor Q63R mutant
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 310.44, ALogP 3.69, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: PUOVTWNUSGOYMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 281.4, ALogP 3.79, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1Cc2ccccc2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: GSTJEWFIXZLJGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 281.4, ALogP 3.75, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC1(C)CN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: ZLQWPOMATSXNAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor Q63R mutant
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 309.45, ALogP 4.53, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1cccc2c1CCN2C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: OURFGJMYPYSEAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor Q63R mutant
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 295.43, ALogP 4.1, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(N1CCc2cc(F)ccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: UPGRPJQVXCCOIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 299.39, ALogP 3.93, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1CCc2ccc(C(F)(F)F)cc21)C12CC3CC(CC(C3)C1)C2
InChIKey: UZCKQJYJNVYGCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor Q63R mutant
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 349.4, ALogP 4.81, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): Cc1cccc2c1N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2
InChIKey: POGKSHDEBWTDPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor Q63R mutant
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 295.43, ALogP 4.1, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1Cc2ccccc2C1
InChIKey: VFPXTPUNANYVKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor Q63R mutant
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 296.41, ALogP 3.68, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC1C3)C2
InChIKey: IHHKHUAUHBZSOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 267.37, ALogP 3.4, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(C1C2CC3CC(C2)CC1C3)N1CCc2ccccc21
InChIKey: RTHRVYFSGYJUOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor Q63R mutant
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 281.4, ALogP 3.65, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: ZYYJHMAXCTYOMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 297.4, ALogP 2.91, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIKey: QZRXYSFKUSQNIL-AWEZNQCLSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Inhibition of Pseudomonas sp. AK1 BBOX using GBBF as substrate after 10 mins in presence of 2OG and Fe2+ using TBS-protected fluorescein probe by fluoride release assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 370.79, ALogP 3.02, HBA 4, HBD 3, PSA 99.52, QED 0.6
Compound (SMILES): Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIKey: YOZBGTLTNGAVFU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using HIF1-alpha (556 to 574 residues) as substrate in presence of 2-OG preincubated for 30 mins followed by OPD addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 352.35, ALogP 2.86, HBA 5, HBD 3, PSA 108.75, QED 0.65
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIKey: VCLPNFMJSSBBKX-WFYKWJGLSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of recombinant NEK1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 291.35, ALogP 2.46, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)[C@H](Cc2ccccn2)C1
InChIKey: XNBNPTNODRUPCB-YVGNARHYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of recombinant NEK1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 293.37, ALogP 2.23, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)[C@@H](Cc2ccccn2)C1
InChIKey: XNBNPTNODRUPCB-IPJDOKCGSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of recombinant NEK1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 293.37, ALogP 2.23, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCOCC1)N2
InChIKey: DTQWCHXPSGNTKM-BWAGFHJFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.51, ALogP 4.8, HBA 4, HBD 1, PSA 39.72, QED 0.82
Compound (SMILES): CN1CCc2c(cccc2C(=O)NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1
InChIKey: DIKKTLPJDURHSW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-Citalopram from human SERT expressed in human HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.64, ALogP 3.93, HBA 4, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1
InChIKey: XREFXUCWSYMIOG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor by radioligand binding assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.66, ALogP 4.33, HBA 6, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccncc1
InChIKey: VJMQKZDATXNVBK-OVCLIPMQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 283.25, ALogP 0.62, HBA 6, HBD 1, PSA 107.32, QED 0.43
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)[O-])OC)C(C)C)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O.[Na+]
InChIKey: KPKJQINJXGFAPS-NBGICTFWSA-M
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA (unknown origin) using Z-GPR-AMC substrate incubated for 15 mins prior to substrate addition measured for 2 hrs
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 1000.14
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H](NC(=O)c2cccc(Cl)c2)C1)c1cccc(F)c1
InChIKey: YLQJLHCKRNGVIP-QZTJIDSGSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 374.84, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(N[C@H]1CCC[C@]2(CN=C(c3cccc(Cl)c3)O2)C1)c1ccccn1
InChIKey: WULJJNIUCIHCRO-OXJNMPFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 369.85, ALogP 3.62, HBA 4, HBD 1, PSA 63.58, QED 0.9
Compound (SMILES): N#Cc1cccc(C(=O)N[C@@H]2CCC[C@@H](NC(=O)c3ccccn3)C2)c1
InChIKey: WSQGEPYGCDINHA-IAGOWNOFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 348.41, ALogP 2.42, HBA 4, HBD 2, PSA 94.88, QED 0.89
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H](NC(=O)c2ccccn2)C1)c1cccc(Cl)c1
InChIKey: WMKYZRPEGSISJA-HZPDHXFCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 357.84, ALogP 3.21, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2ccccc2c1O
InChIKey: GTIRCXWYMTWWRW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 399.29, ALogP 5.84, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(Cl)c1O
InChIKey: MIFXBNFNNPOWOG-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69