lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(NC(C#N)(C2CC2)C2CC2)nc(-n2cncn2)n1
InChIKey: ARBQKAWKJWDLPT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 311.35, ALogP 0.99, HBA 9, HBD 2, PSA 117.23, QED 0.81
Compound (SMILES): C#CC(CC)(CC)Nc1nc(NC)nc(-n2cncn2)n1
InChIKey: YHYGQUYCAYBNIH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 286.34, ALogP 1.1, HBA 8, HBD 2, PSA 93.44, QED 0.77
Compound (SMILES): CONc1nc(Cl)nc(NC2(C#N)CCCCC2)n1
InChIKey: YJWVKCOSHVINMZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 282.74, ALogP 2.14, HBA 7, HBD 2, PSA 95.75, QED 0.82
Compound (SMILES): N#CC1(Nc2nc(Cl)nc(NC3CC3)n2)CCCCC1
InChIKey: UVECQYNBKFUHNV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 292.77, ALogP 2.74, HBA 6, HBD 2, PSA 86.52, QED 0.89
Compound (SMILES): CN(C)c1nc(Cl)nc(NC2(C#N)CCCCC2)n1
InChIKey: CLDROBCDHBIQRG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 280.76, ALogP 2.23, HBA 6, HBD 1, PSA 77.73, QED 0.91
Compound (SMILES): CN(c1nc(N)nc(Cl)n1)C1(C#N)CCCCC1
InChIKey: ICZXRWXYSCCVRN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 266.74, ALogP 1.77, HBA 6, HBD 1, PSA 91.72, QED 0.88
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(C2CC2)n1
InChIKey: RAQWULABCGLUNW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 272.36, ALogP 2.43, HBA 6, HBD 2, PSA 86.52, QED 0.88
Compound (SMILES): CNc1nc(C#N)nc(NC2(C#N)CCCCC2)n1
InChIKey: PBUKNJLUWLFHEJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 257.3, ALogP 1.42, HBA 7, HBD 2, PSA 110.31, QED 0.84
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(OC)n1
InChIKey: NUMTXTPCPDSVTH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human full length PDE7A1 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 262.32, ALogP 1.56, HBA 7, HBD 2, PSA 95.75, QED 0.85
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(SC)n1
InChIKey: CEIVKBVSJHEXIU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human full length PDE7A1 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 278.39, ALogP 2.27, HBA 7, HBD 2, PSA 86.52, QED 0.82
Compound (SMILES): CNc1nc(N)nc(NC2(C#N)CCCCC2)n1
InChIKey: ACCKZQCZQKWGCC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 247.31, ALogP 1.13, HBA 7, HBD 3, PSA 112.54, QED 0.73
Compound (SMILES): CNc1nc(NC)nc(NC2(C#N)CCCCC2)n1
InChIKey: RUVRXILFURZNCO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 261.33, ALogP 1.59, HBA 7, HBD 3, PSA 98.55, QED 0.76
Compound (SMILES): CNc1nc(NC2CCCC2)nc(NC2(C#N)CCCCC2)n1
InChIKey: ONMLSSMIESOHFN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 315.43, ALogP 2.91, HBA 7, HBD 3, PSA 98.55, QED 0.77
Compound (SMILES): CNc1nc(Nc2ccccc2)nc(NC2(C#N)CCCCC2)n1
InChIKey: NRHRQFCJRZYQAE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 323.4, ALogP 3.3, HBA 7, HBD 3, PSA 98.55, QED 0.78
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(N(C)C)n1
InChIKey: CWKWJZRPKWFYEB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human full length PDE7A1 expressed in baculovirus infected sf21 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 275.36, ALogP 1.62, HBA 7, HBD 2, PSA 89.76, QED 0.86
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(N2CCCC2)n1
InChIKey: JSWCESCWOFLNEZ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human full length PDE7A1 expressed in baculovirus infected sf21 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 301.4, ALogP 2.15, HBA 7, HBD 2, PSA 89.76, QED 0.88
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(-n2ccnc2)n1
InChIKey: DKLOYHUMKYCZKE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 298.35, ALogP 1.74, HBA 8, HBD 2, PSA 104.34, QED 0.89
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(-n2cnc3ccccc32)n1
InChIKey: ULWHJKDQAKFVRB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human full length PDE7A1 expressed in baculovirus infected sf21 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 2.89, HBA 8, HBD 2, PSA 104.34, QED 0.75
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(-n2cccn2)n1
InChIKey: AEKJLTZHFXMSBO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 298.35, ALogP 1.74, HBA 8, HBD 2, PSA 104.34, QED 0.89
Compound (SMILES): CNc1nc(NC2(C#N)CCCCC2)nc(-n2cncn2)n1
InChIKey: JYONLQUZAOWQDR-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human full length PDE7A1 expressed in baculovirus infected sf21 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 299.34, ALogP 1.13, HBA 9, HBD 2, PSA 117.23, QED 0.86
Compound (SMILES): CCC(C#N)(CC)Nc1nc(Cl)nc(NC)n1
InChIKey: YIFWSJXGRGEIDE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 254.72, ALogP 2.06, HBA 6, HBD 2, PSA 86.52, QED 0.84
Compound (SMILES): CNc1nc(Cl)nc(NC2(C#N)CCCCC2)n1
InChIKey: DSUZHUXAESFEOY-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human full length PDE7A1 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 266.74, ALogP 2.21, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): CNc1nc(Cl)nc(NC2(C#N)CCCC2)n1
InChIKey: BYZJETGAXYFYFP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 252.71, ALogP 1.81, HBA 6, HBD 2, PSA 86.52, QED 0.85
Compound (SMILES): CNc1nc(Cl)nc(NC2(C#N)CCCCCC2)n1
InChIKey: ARPKBROSLCOBKL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 280.76, ALogP 2.6, HBA 6, HBD 2, PSA 86.52, QED 0.83
Compound (SMILES): CCCC(C#N)(CCC)Nc1nc(Cl)nc(NC)n1
InChIKey: FNJCNAZMZKCEJV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 282.78, ALogP 2.84, HBA 6, HBD 2, PSA 86.52, QED 0.8
Compound (SMILES): C#CC1(Nc2nc(Cl)nc(NC)n2)CCCCC1
InChIKey: ZCHVNFQDEWOGPV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 265.75, ALogP 2.31, HBA 5, HBD 2, PSA 62.73, QED 0.82
Compound (SMILES): N#CC1(Nc2nc(N)nc(Cl)n2)CCCCC1
InChIKey: SFEDTPHGUUCUHY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 252.71, ALogP 1.75, HBA 6, HBD 2, PSA 100.51, QED 0.83
Compound (SMILES): CCNc1nc(Cl)nc(NC2(C#N)CCCCC2)n1
InChIKey: XPUXERKKMTWDJF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 280.76, ALogP 2.6, HBA 6, HBD 2, PSA 86.52, QED 0.88
Compound (SMILES): CNc1nc(Cl)nc(NC(C)(C)C#N)n1
InChIKey: WSLDBHOMADMWBN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 226.67, ALogP 1.28, HBA 6, HBD 2, PSA 86.52, QED 0.81
Compound (SMILES): CCC(C)(CC)Nc1nc(Cl)nc(NC)n1
InChIKey: BCOBFBPGQDXPNM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 243.74, ALogP 2.56, HBA 5, HBD 2, PSA 62.73, QED 0.83
Compound (SMILES): CNc1nc(Cl)nc(NC2CCCCC2)n1
InChIKey: DLWHFQHOJZIXFV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 241.73, ALogP 2.31, HBA 5, HBD 2, PSA 62.73, QED 0.85
Compound (SMILES): Cl.Clc1ccc(COC2(c3ccc(Cl)cc3)CNC2)cc1
InChIKey: LAJBINXURZHHIF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 308.21, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cl.Clc1ccc(C2(OCc3ccc(Cl)c(Cl)c3)CNC2)cc1
InChIKey: MIPNMPCWUVLFRW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 342.65, ALogP 4.66, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Cl.Clc1ccc(C2(OCc3ccccc3)CNC2)cc1Cl
InChIKey: BTUMYLVQFIEIKF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 308.21, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cl.Clc1ccc(COC2(c3ccc(Cl)c(Cl)c3)CNC2)cc1
InChIKey: OANWXYLXHIPMRR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 342.65, ALogP 4.66, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Cl.Clc1ccc(COC2(c3ccc(Cl)c(Cl)c3)CNC2)cc1Cl
InChIKey: FBXPDKMIVVQQLU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 377.1, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CN1CC(OCc2ccccc2)(c2ccccc2)C1.Cl
InChIKey: UFLAOMKICBNJHO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 253.35, ALogP 3.04, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN1CC(OCc2ccc(Cl)cc2)(c2ccccc2)C1.Cl
InChIKey: SQZJXQNDEWYYCP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 287.79, ALogP 3.7, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): CN1CC(OCc2ccc(Cl)c(Cl)c2)(c2ccccc2)C1.Cl
InChIKey: NLRXCURQPWGJQS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 322.24, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN1CC(OCc2ccccc2)(c2ccc(Cl)cc2)C1.Cl
InChIKey: ROWDRLCDIRYRIZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 287.79, ALogP 3.7, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): CN1CC(OCc2ccc(Cl)cc2)(c2ccc(Cl)cc2)C1.Cl
InChIKey: JRQPBALLGOMKDJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 322.24, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN1CC(OCc2ccc(Cl)c(Cl)c2)(c2ccc(Cl)cc2)C1.Cl
InChIKey: HFLBQUQARDKBDW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 356.68, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN1CC(OCc2ccccc2)(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIKey: JSGFBHWUCPIPDY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 322.24, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN1CC(OCc2ccc(Cl)cc2)(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIKey: NNYLCSFSRNEMEY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 356.68, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN1CC(OCc2ccc(Cl)c(Cl)c2)(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIKey: WEFYTHZCPBFVOM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 391.12, ALogP 5.66, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): Cl.c1ccc(COC2(c3ccccc3)CNC2)cc1
InChIKey: GDQMZBKARZJQRG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Clc1ccc(COC2(c3ccccc3)CNC2)cc1.O=C(O)C(=O)O
InChIKey: JQEBDWAUEZZFGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 273.76, ALogP 3.36, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc(COC2(c3ccccc3)CNC2)cc1Cl.O=C(O)C(=O)O
InChIKey: RBWGSOZMUUHSMW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 308.21, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cl.Clc1ccc(C2(OCc3ccccc3)CNC2)cc1
InChIKey: YUCFFGQDNHMKPR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]Citalopram from SERT in Sprague-Dawley rat brain homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 273.76, ALogP 3.36, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VBUOSAKACWCALS-IOOJMYGHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 570.53, ALogP 5.49, HBA 5, HBD 1, PSA 71.36, QED 0.48
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIKey: ZSZGGSIFAMXPIG-CPASSRBFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 518.49, ALogP 4.17, HBA 5, HBD 4, PSA 105.38, QED 0.42
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIKey: MSOWFEGZEMCNQZ-UIHIWPSYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 554.47, ALogP 4.45, HBA 5, HBD 4, PSA 105.38, QED 0.39
Compound (SMILES): CC(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(Cl)cc1
InChIKey: ACKOXVMZLWNATE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 393.85, ALogP 3.4, HBA 5, HBD 2, PSA 108.29, QED 0.81
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(Cl)cc1
InChIKey: BMNOHQHPZFGTJI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 407.88, ALogP 3.79, HBA 5, HBD 2, PSA 108.29, QED 0.8
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(Cl)cc1
InChIKey: OEUFPEYJICKEDA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor beta over-expressed in HEK293 cells assessed as inhibition of U-46619-induced intracellular calcium mobilization mobilization by fluorescence assay
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 421.91, ALogP 4.18, HBA 5, HBD 2, PSA 108.29, QED 0.62
Compound (SMILES): CNc1nc(N)nc2c1ncn2Cc1cc(I)c(OC)cc1C(C)C
InChIKey: ALEQEKDBZYEVEQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in HEK293T cells assessed as desensitization of alpha,beta-methyleneATP-induced current after 20 secs by patch clamp technique
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 452.3, ALogP 3.24, HBA 7, HBD 2, PSA 90.88, QED 0.58
Compound (SMILES): COc1cc(Cn2cnc3c(N)nc(N)nc32)c(C(C)C)cc1OC
InChIKey: NLIDFIWFNOXGDL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in HEK293T cells assessed as desensitization of alpha,beta-methyleneATP-induced current after 20 secs by patch clamp technique
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 342.4, ALogP 2.18, HBA 8, HBD 2, PSA 114.1, QED 0.73
Compound (SMILES): COc1cc(C(C)C)c(Cn2cnc3c(N)nc(N)nc32)cc1I
InChIKey: QUSPIHRQYSRZAT-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat recombinant P2X3 receptor expressed in HEK293T cells assessed as desensitization of alpha,beta-methyleneATP-induced current after 20 secs by patch clamp technique
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 438.27, ALogP 2.78, HBA 7, HBD 2, PSA 104.87, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)c2c(O)cc(C)c(Cl)c2C)cc(OC)c1OC
InChIKey: GFCYNCSDFDPESB-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 376.84, ALogP 4.58, HBA 5, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)CCc1cccnc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: QPVOOGZKTIDYOJ-BVSLBCMMSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 535.67, ALogP 3.05, HBA 7, HBD 3, PSA 130.15, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: QDRCGHXOZNVPFX-TVVIERGWSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 532.67, ALogP 3.73, HBA 6, HBD 3, PSA 117.26, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
InChIKey: AQIUEOPKDZKYFU-DMSVKKDKSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 562.69, ALogP 3.74, HBA 7, HBD 3, PSA 126.49, QED 0.23
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1OC
InChIKey: LDESANOUZCDJRB-ZQWFCFIBSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 592.72, ALogP 3.75, HBA 8, HBD 3, PSA 135.72, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: GIQUHGHOCMQIGO-NYVOZVTQSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 536.65, ALogP 3.1, HBA 7, HBD 3, PSA 126.49, QED 0.31
Compound (SMILES): COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
InChIKey: FNPPASMRWOMJIA-TZYHBYERSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 566.68, ALogP 3.11, HBA 8, HBD 3, PSA 135.72, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(O)cc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: YPWDLXXRXQNHGG-HSQYWUDLSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 552.65, ALogP 2.81, HBA 8, HBD 4, PSA 146.72, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc(N(C)C)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: QSVAUAVIZAYJHW-IGKWTDBASA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 579.72, ALogP 3.17, HBA 8, HBD 3, PSA 129.73, QED 0.27
Compound (SMILES): COc1ccc(NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
InChIKey: NJDIFQPGZURQIX-TZYHBYERSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 565.7, ALogP 3.14, HBA 8, HBD 4, PSA 138.52, QED 0.23
Compound (SMILES): COc1cccc(NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)c1
InChIKey: REYMLCFMQQQRLG-TZYHBYERSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 565.7, ALogP 3.14, HBA 8, HBD 4, PSA 138.52, QED 0.23
Compound (SMILES): COc1ccccc1NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: FHKJMYCHKVBRQO-NYVOZVTQSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 565.7, ALogP 3.14, HBA 8, HBD 4, PSA 138.52, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1ncc(-c2ccccc2)s1
InChIKey: KMVKSBHPOAHWOA-HJOGWXRNSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 562.69, ALogP 4.34, HBA 7, HBD 3, PSA 126.49, QED 0.28
Compound (SMILES): Cc1ccc(-c2cnc(C(=O)[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)s2)cc1
InChIKey: BOWYYJPQRKBSLY-SDHOMARFSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 576.72, ALogP 4.65, HBA 7, HBD 3, PSA 126.49, QED 0.27
Compound (SMILES): COc1ccc(-c2cnc(C(=O)[C@H](C[C@@H]3CCNC3=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)s2)cc1
InChIKey: BHZCEYYBBWVIGN-HVCNVCAESA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 592.72, ALogP 4.35, HBA 8, HBD 3, PSA 135.72, QED 0.25
Compound (SMILES): COc1ccccc1-c1cnc(C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)s1
InChIKey: DPCZNNZUUVDRLP-XWGVYQGASA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 592.72, ALogP 4.35, HBA 8, HBD 3, PSA 135.72, QED 0.25
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O)[C@H](C)OCc1ccccc1)C(C)C
InChIKey: FPOUHYIBNRERGL-AVJQSYAASA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 822.92, ALogP 1.3, HBA 12, HBD 5, PSA 261.01, QED 0.08
Compound (SMILES): COC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: CMJOQABPDRNNJZ-MSFXJGGISA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 558.68, ALogP 2.21, HBA 7, HBD 4, PSA 151.93, QED 0.2
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)NC(C)(C)C)c(Cl)c1Cl
InChIKey: UOLAOYICLMOOLN-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 358.27, ALogP 4.44, HBA 3, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2)c2c1c(=O)oc1ccccc12
InChIKey: FAPYQKGKSVFQMX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.19, ALogP 4.2, HBA 4, HBD 0, PSA 48.03, QED 0.48
Compound (SMILES): O=c1oc2ccccc2c2c1cnn2-c1ccccc1
InChIKey: FCEYJZUAYRXKOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 262.27, ALogP 3.13, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccn(CC(C)(C)O)n2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIKey: JQWUVUMPMKZGMR-SYRFEWCISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 604.53, ALogP 6.2, HBA 6, HBD 3, PSA 102.97, QED 0.3
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2cccc(C(=O)O)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIKey: PNBCSWDIOOLREF-FQFMIMTMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 586.47, ALogP 6.93, HBA 4, HBD 3, PSA 102.22, QED 0.29
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIKey: MEPKPTIQIKKNNL-FQFMIMTMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 586.47, ALogP 6.93, HBA 4, HBD 3, PSA 102.22, QED 0.29
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIKey: KCLGOJLRKLTZEP-PSAGRBGJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 587.45, ALogP 6.33, HBA 5, HBD 3, PSA 115.11, QED 0.31
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc3cc(C(=O)O)ccc3c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIKey: UMMYJMRFNJKFMP-QGHWIGIDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 636.53, ALogP 8.08, HBA 4, HBD 3, PSA 102.22, QED 0.2
Compound (SMILES): COc1cc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)O
InChIKey: QFSQODXTNHWKSL-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 616.49, ALogP 6.94, HBA 5, HBD 3, PSA 111.45, QED 0.27
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)c(F)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIKey: FHYGQTXLSUSDHS-FQFMIMTMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 604.46, ALogP 7.07, HBA 4, HBD 3, PSA 102.22, QED 0.28
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2F)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIKey: ZBFIMRGNCSUEQT-FQFMIMTMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 604.46, ALogP 7.07, HBA 4, HBD 3, PSA 102.22, QED 0.28
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: TVTXCJFHQKSQQM-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with p53 after 1 hr by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 616.49, ALogP 6.94, HBA 5, HBD 3, PSA 111.45, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)c(Br)c1
InChIKey: GJRBIABNOIMWTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 403.69, ALogP 2.93, HBA 3, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)c(Br)c1
InChIKey: IMNAZTLPVPEWJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.14, ALogP 3.04, HBA 3, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)cc1
InChIKey: QJKVEKPUZJABLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 399.27, ALogP 2.29, HBA 4, HBD 2, PSA 98.49, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2)cc1
InChIKey: ZWWUPCWWOVRNDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 322.36, ALogP 1.33, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: ITMKYTFEDWQHSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 338.82, ALogP 1.85, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2Br)cc1
InChIKey: MPWAZGCSYGMTMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 383.27, ALogP 1.96, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): COc1ccc(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WETAEZHEJUPLKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 334.4, ALogP 1.2, HBA 4, HBD 2, PSA 98.49, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(F)cc2)cc1
InChIKey: JGCHJYBPEZRKBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 336.39, ALogP 1.37, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2Br)cc1
InChIKey: KVOCNGDMORDPPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 397.29, ALogP 2, HBA 3, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccc(F)cc2)s1
InChIKey: IWCORHPCOLHGPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 316.34, ALogP 0.51, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccc(Cl)cc2)s1
InChIKey: IFRBJROFIFHRBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 332.79, ALogP 1.02, HBA 6, HBD 2, PSA 115.04, QED 0.81
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccccc2Br)s1
InChIKey: IDIYEHMJGWCWOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 377.25, ALogP 1.13, HBA 6, HBD 2, PSA 115.04, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: DFEXODLDSRVQHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 328.38, ALogP 0.38, HBA 7, HBD 2, PSA 124.27, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIKey: POUHLCQEYWVCGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.33, ALogP 1.65, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: USKDWCPNOSFAFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 324.79, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)cc1
InChIKey: FCCAEBGOBZCBEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 369.24, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QEYSHHQUCRXTNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 320.37, ALogP 1.52, HBA 4, HBD 2, PSA 98.49, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(F)c1
InChIKey: TWVZAKBBISIFKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 326.32, ALogP 1.79, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)c(F)c1
InChIKey: BVQQQSDIXFJTQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 342.78, ALogP 2.31, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)c(F)c1
InChIKey: YKNOQTHFSZLRAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 387.23, ALogP 2.42, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)cc1
InChIKey: FLABLHJUVZYKID-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 338.36, ALogP 1.66, HBA 4, HBD 2, PSA 98.49, QED 0.87