lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cccc(C(=O)NC(CCN(C)C)c3ccc(C)cc3)c2)cc1.Cl
InChIKey: MCZWBFLLEZTKDD-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 402.54, ALogP 5.09, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COc1ccc(-c2cccc(C(=O)NC(CCN(C)C)c3ccc4ccccc4c3)c2)cc1.Cl
InChIKey: KJHLRTZAKQNHCN-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.57, ALogP 5.94, HBA 3, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): CN(C)CCC(NC(=O)c1cccc(-c2ccc3ccccc3c2)c1)c1ccc(Cl)cc1.Cl
InChIKey: IISMSXIRFVDUKW-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.99, ALogP 6.58, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): CN(C)CCC(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1.Cl
InChIKey: SEHQGSBDJSWQQU-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 392.93, ALogP 5.43, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): Cc1ccc(C(CCN(C)C)NC(=O)c2ccc(-c3ccccc3)cc2)cc1.Cl
InChIKey: QULPJIHBXYDZEO-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.51, ALogP 5.08, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CN(C)CCC(NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1.Cl
InChIKey: QMKSBPVTCCMRLJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 427.38, ALogP 6.08, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): Cc1ccc(C(CCN(C)C)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1.Cl
InChIKey: ZCKXEJUNCHJGOY-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 406.96, ALogP 5.74, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NC(CCN(C)C)c3ccc(C)cc3)cc2)cc1.Cl
InChIKey: GSIKUIBFJZUOOM-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 402.54, ALogP 5.09, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Cc1ccc(C(CCN(C)C)NC(=O)c2ccc(-c3ccc4ccccc4c3)cc2)cc1.Cl
InChIKey: YPBPFOQXTXODRC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.57, ALogP 6.24, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): Cn1cc(C(CN)Oc2cncc(/C=C/c3ccncc3)c2)c2ccccc21
InChIKey: LRGLASTUFMCSKF-VOTSOKGWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 370.46, ALogP 4.22, HBA 5, HBD 1, PSA 65.96, QED 0.55
Compound (SMILES): C(=C/c1cncc(OCC2CCN2)c1)\c1ccncc1
InChIKey: ZZFNJIRAGPTYIN-OWOJBTEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 267.33, ALogP 2.39, HBA 4, HBD 1, PSA 47.04, QED 0.9
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: WAZIUDLZVPYNJC-PHIMTYICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain homogenate AChE by Ellman's assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 298.36, ALogP 2.55, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: IYTYUVFVDHIBBD-PHIMTYICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain homogenate AChE by Ellman's assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 298.36, ALogP 2.55, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VINZAEQAZWVGHS-PHIMTYICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain homogenate AChE by Ellman's assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 298.36, ALogP 2.55, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): CN(/N=C/c1cccs1)C(=O)c1ccc2c(c1)OCO2
InChIKey: KHKMSPFEDXGGFF-OVCLIPMQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.33, ALogP 2.58, HBA 5, HBD 0, PSA 51.13, QED 0.64
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-n5cnnn5)cc4nc3-c3ccccc3)cc2)CC1
InChIKey: RSLCNNBJIWBAGB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 579.67, ALogP 5.42, HBA 9, HBD 1, PSA 110.41, QED 0.28
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(-n5cnnn5)ccc4nc3-c3ccccc3)cc2)CC1
InChIKey: VSPHDEQLMZMMEJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 579.67, ALogP 5.42, HBA 9, HBD 1, PSA 110.41, QED 0.28
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(Cn5cnnn5)cc4nc3-c3ccccc3)cc2)CC1
InChIKey: XGKYQSYCRAKAPI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 593.7, ALogP 5.48, HBA 9, HBD 1, PSA 110.41, QED 0.26
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccc2c(c1)OCO2
InChIKey: VNTHURXDXWQCLG-VIZOYTHASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.25, ALogP 1.51, HBA 4, HBD 2, PSA 75.71, QED 0.65
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: MAMZCDKFGXUXCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 379.41, ALogP 2.51, HBA 9, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): O=c1cnc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]1
InChIKey: YARSMPWWCPECQM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 477.57, ALogP 4.58, HBA 5, HBD 2, PSA 86.78, QED 0.39
Compound (SMILES): O=C1C(Nc2cc(F)ccc2F)=C(Cl)C(=O)c2[nH]ncc21
InChIKey: RIOLSFWWLFGSER-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.66, ALogP 2.63, HBA 4, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O
InChIKey: JQURUANNPOVYFL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 491.6, ALogP 4.89, HBA 5, HBD 2, PSA 86.78, QED 0.37
Compound (SMILES): CC1C2=CC(=O)CCC2(C)C2CCC3(C)C(=O)CCC3C12
InChIKey: GYXFOOCGIVDNFH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase assessed as conversion of [1-beta-3H]androstenedione to [1beta-3H]estrone after 20 mins by liquid scintillation counting
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 286.42, ALogP 3.94, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C[C@H]1C2=CC(=O)CCC(C)(O2)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIKey: PCQJXIDDNRAKDR-HXWRFABVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase assessed as conversion of [1-beta-3H]androstenedione to [1beta-3H]estrone after 20 mins by liquid scintillation counting
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 302.41, ALogP 3.67, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): CC/C(=C1\C=CC(=O)S1)C(CC)c1ccc(OC(C)=O)cc1
InChIKey: CYZIBHGLFHMMJY-MSUUIHNZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase assessed as conversion of [1-beta-3H]androstenedione to [1beta-3H]estrone after 20 mins by liquid scintillation counting
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 316.42, ALogP 4.6, HBA 4, HBD 0, PSA 43.37, QED 0.59
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UCHRKGKTCKLHMV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 447.47, ALogP 4.1, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): O=C1C(Sc2cccc(Cl)c2Cl)=C(Cl)C(=O)c2[nH]ncc21
InChIKey: IXSYFLFHUVZUIW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 359.62, ALogP 4.34, HBA 4, HBD 1, PSA 62.82, QED 0.87
Compound (SMILES): Cc1nc2c(cc1C#N)C(Nc1ccc(Cl)cc1)Oc1ccc([N+](=O)[O-])cc1-2
InChIKey: DAHDDFCIAFXETP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase assessed as conversion of [1-beta-3H]androstenedione to [1beta-3H]estrone after 20 mins by liquid scintillation counting
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 392.8, ALogP 4.99, HBA 6, HBD 1, PSA 101.08, QED 0.5
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3c(c2)C(c2cccs2)C(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: VHKOLGNBWBIWAS-SVQMELKDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 480.59, ALogP 5.32, HBA 5, HBD 3, PSA 93.03, QED 0.29
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: HRIRAUIMKLPPRU-CXUHLZMHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 268.27, ALogP 2.18, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): Cc1ccc(C2C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)o1
InChIKey: SWEIGEVGEYGUOU-QDLLFRBVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 478.55, ALogP 5.16, HBA 5, HBD 3, PSA 106.17, QED 0.3
Compound (SMILES): CC(C)c1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O
InChIKey: ZLKPEAGWQXRCSO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 519.65, ALogP 5.71, HBA 5, HBD 2, PSA 86.78, QED 0.3
Compound (SMILES): Cc1cc(C2C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)oc1C
InChIKey: DLZWCMAHCZVYJE-RBQQCVMASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.58, ALogP 5.47, HBA 5, HBD 3, PSA 106.17, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: KYOMRUOJDCTMFN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.43, ALogP 2.74, HBA 10, HBD 1, PSA 126.36, QED 0.42
Compound (SMILES): CCOC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: YIFOKASDOYOSRW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.48, ALogP 2.89, HBA 11, HBD 1, PSA 135.59, QED 0.33
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2S(=O)(=O)O)OCO3)c2nc(-c3ccco3)nn12
InChIKey: VVUWVVNIYXRXJX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.47, ALogP 1.92, HBA 12, HBD 2, PSA 172.89, QED 0.34
Compound (SMILES): CCOC(=O)[C@H]1Oc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2O1
InChIKey: HLYUSSPLIJFDJS-QFIPXVFZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.47, ALogP 2.61, HBA 12, HBD 1, PSA 144.82, QED 0.35
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)O[C@@H](C(=O)O)O3)c2nc(-c3ccco3)nn12
InChIKey: AFOOOKGSRGDTCL-FQEVSTJZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.41, ALogP 2.13, HBA 11, HBD 2, PSA 155.82, QED 0.4
Compound (SMILES): CSc1c2c(nc(NC(=O)Cc3ccc(OCC(C)C)cc3)n3nc(-c4ccco4)nc23)nn1C
InChIKey: VCTPZHKFJDMZMU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 491.58, ALogP 4.21, HBA 10, HBD 1, PSA 112.37, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2cccc(F)c2[nH]1
InChIKey: ZKMGIBHOEPRHRQ-NRFANRHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.45, ALogP 3.99, HBA 3, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: UCTGCXLZVIVMAQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 1841 nM (pChEMBL 5.739999771118164)
Descriptors: MW 461.91, ALogP 4.5, HBA 3, HBD 4, PSA 111.29, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: OHEROEWEYKALPB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 472.46, ALogP 3.75, HBA 5, HBD 4, PSA 154.43, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2cc(F)ccc2[nH]1
InChIKey: GIKMPAPHLXAGHY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 445.45, ALogP 3.99, HBA 3, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc(F)ccc2[nH]1
InChIKey: GIKMPAPHLXAGHY-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.45, ALogP 3.99, HBA 3, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2o1
InChIKey: IAJYGGOZTIKTRG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.44, ALogP 4.11, HBA 4, HBD 3, PSA 108.64, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2cc(F)ccc2[nH]1
InChIKey: GIKMPAPHLXAGHY-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 445.45, ALogP 3.99, HBA 3, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2s1
InChIKey: AFTWTNFGJVGUOC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 444.51, ALogP 4.58, HBA 4, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: PRAMZIFFSPSSCP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 17850 nM (pChEMBL 4.75)
Descriptors: MW 455.51, ALogP 4.16, HBA 3, HBD 4, PSA 111.29, QED 0.3
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2C(=O)NC(Cc2ccccc2)C(=O)O)cc2cc([N+](=O)[O-])ccc21
InChIKey: FPEAWULUXRKWRC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.48, ALogP 3.76, HBA 6, HBD 3, PSA 143.57, QED 0.26
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C(=O)NC(Cc2ccccc2)C(=O)O)Cc2ccccc21
InChIKey: VXQQAKSHJUJWQQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 440.5, ALogP 4.08, HBA 3, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): Cc1ccc2[nH]c(C(=O)Nc3ccccc3C(=O)NC(Cc3ccccc3)C(=O)O)cc2c1
InChIKey: OSPBWOIMBJZTFK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 2791 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.49, ALogP 4.15, HBA 3, HBD 4, PSA 111.29, QED 0.35
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2C(=O)NC(Cc2ccccc2)C(=O)O)[nH]c2ccccc12
InChIKey: VCDKTAFVTUHFFH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 2057 nM (pChEMBL 5.690000057220459)
Descriptors: MW 441.49, ALogP 4.15, HBA 3, HBD 4, PSA 111.29, QED 0.35
Compound (SMILES): Cc1cccc2cc(C(=O)Nc3ccccc3C(=O)NC(Cc3ccccc3)C(=O)O)[nH]c12
InChIKey: BDMGBGKHOMXWFN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 441.49, ALogP 4.15, HBA 3, HBD 4, PSA 111.29, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccc(F)cc2[nH]1
InChIKey: SWCUCLJSJIARIJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 445.45, ALogP 3.99, HBA 3, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1nc2ccccc2[nH]1
InChIKey: VDPOBWCVGSGQNQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.45, ALogP 3.24, HBA 4, HBD 4, PSA 124.18, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: CCVPDYXWHCZASP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 445.45, ALogP 3.99, HBA 3, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2cccc(F)c2[nH]1
InChIKey: ZKMGIBHOEPRHRQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.45, ALogP 3.99, HBA 3, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2cccc(C(F)(F)F)c2[nH]1
InChIKey: NQABWEOIKUNDIT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 495.46, ALogP 4.86, HBA 3, HBD 4, PSA 111.29, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cccc(F)c2[nH]1
InChIKey: ZKMGIBHOEPRHRQ-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-CCK8 from CCK1 receptor in rat pancreatic acinar cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 445.45, ALogP 3.99, HBA 3, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): CN1CCN(Cc2cccc(C#CCCN3CCCCC3)c2)CC1
InChIKey: NVYKUZPOGWHWQN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 325.5, ALogP 2.66, HBA 3, HBD 0, PSA 9.72, QED 0.79
Compound (SMILES): NC(=O)C1CCN(Cc2cccc(C#CCCN3CCCCC3)c2)CC1
InChIKey: MEMJPSSYGARVOB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 353.51, ALogP 2.61, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): C(#Cc1cccc(CN2CCCC2)c1)CCN1CCCCC1
InChIKey: CQEZMXAJOCXNTK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 296.46, ALogP 3.51, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): C(#Cc1ccccc1N1CCCCC1)CCN1CCCCC1
InChIKey: PLVWBRZTNQYFEC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 296.46, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1
InChIKey: WTCXKVCGOQQVCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 353.51, ALogP 2.61, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): OC1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1
InChIKey: PMDFXUUOQUKLKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 326.48, ALogP 2.87, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): C(#Cc1cccc(CN2CCCCC2)c1)CCN1CCCCC1
InChIKey: UIDQQTHLSRGAPO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation treated 10 min before histamine challenge
Measurement: Kd = 0.08128 nM (pChEMBL 10.09000015258789)
Descriptors: MW 310.49, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): C(#Cc1ccccc1)CCN1CCCCC1
InChIKey: PBQQXALDAWSWMT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 213.32, ALogP 2.91, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CCCCS(=O)(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(OC)cc1)C2
InChIKey: LDEOEDOMOWZEND-QGTPRVQTSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 380.51, ALogP 2.86, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CCCCS(=O)(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(OC(C)C)cc1)C2
InChIKey: UYKMJJNZWQGCII-DBVUQKKJSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.56, ALogP 3.64, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): CCCCS(=O)(=O)N1CCCC(C(=O)Nc2ccc(OC(C)C)cc2)C1
InChIKey: HKAAZBSIFKNCPN-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 382.53, ALogP 3.25, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCCCS(=O)(=O)N1[C@H]2CC[C@@H]1[C@H](C(=O)Nc1ccc(OC(C)C)cc1)CC2
InChIKey: DVRXEBSQTHPYMD-MISYRCLQSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 408.56, ALogP 3.79, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H]3CC[C@H]2[C@H](C(=O)Nc2ccc(OC(C)C)cc2)C3)cc1
InChIKey: MLSSUQLMXOYBDN-IMRHEYAYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 458.58, ALogP 3.91, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): COc1cccc(S(=O)(=O)N2C[C@H]3CC[C@H]2[C@H](C(=O)Nc2ccc(OC(C)C)cc2)C3)c1
InChIKey: LJCUJDYUVSQAKW-IMRHEYAYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.58, ALogP 3.91, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(NC(=O)C2CC3CCC2N(S(=O)(=O)c2cn(C)cn2)C3)cc1
InChIKey: QSCFUZBKDKOVCC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 432.55, ALogP 2.64, HBA 6, HBD 1, PSA 93.53, QED 0.76
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: CTTRVUXCBAGJKN-VEGWMBEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.66, ALogP 2.1, HBA 5, HBD 4, PSA 116.56, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2ccc(F)cc2)C3)cc1
InChIKey: CLKLFLDWDVEUJN-USCONSEESA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.54, ALogP 4.04, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2cccc(F)c2)C3)cc1
InChIKey: CAQVRWUZDHOHIG-USCONSEESA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 446.54, ALogP 4.04, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NITVCSOMZUDMAD-GKPVTSGTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 548.69, ALogP 0.96, HBA 6, HBD 5, PSA 159.65, QED 0.3
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NTMBSFPXIRJHSX-HOIWYFOJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 519.69, ALogP 2.49, HBA 5, HBD 4, PSA 116.56, QED 0.38
Compound (SMILES): CCCCS(=O)(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)C2
InChIKey: MFTIMBVMXDIZOP-XKQJLSEDSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 434.48, ALogP 3.75, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): CCCCS(=O)(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)C2
InChIKey: NRPCEIHSCBEHMD-NMNUPHIUSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 442.58, ALogP 4.65, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CCCCS(=O)(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(OCc3ccccc3)cc1)C2
InChIKey: CSIUYIIJGBLFLW-ZTCOLXNVSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 456.61, ALogP 4.43, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(C)(=O)=O)C3)cc1
InChIKey: FBNJVRUAGAYJEU-XKQJLSEDSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.48, ALogP 2.47, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN=[N+]=[N-])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NEWAVIBWEBAKJU-FCRIMTMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 517.63, ALogP 3.19, HBA 5, HBD 3, PSA 153.29, QED 0.27
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: HAMADBKCKRFVNI-VEGWMBEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 506.65, ALogP 2.27, HBA 5, HBD 4, PSA 124.76, QED 0.42
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BEPHSJYICUTSMY-FUYIFJRDSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 645.82, ALogP 3.62, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BEPHSJYICUTSMY-CJRYOFGXSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 645.82, ALogP 3.62, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZCSYTKHAKPNOQ-IKYIAFMRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZCSYTKHAKPNOQ-PLAIFVNNSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BEPHSJYICUTSMY-VAFIZMJSSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 645.82, ALogP 3.62, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: BEPHSJYICUTSMY-AANWUAFOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 645.82, ALogP 3.62, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZCSYTKHAKPNOQ-XPMHMBLBSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: PZCSYTKHAKPNOQ-RVFPNTRESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZJXBBXRIQNGHSQ-ALLIHFDWSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) by fluorometric assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 599.73, ALogP 2.93, HBA 6, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: HTIDSMVBSFKBRL-DFUJUCSJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 649.79, ALogP 3.66, HBA 6, HBD 5, PSA 136.99, QED 0.14
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1COC(C)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: CGTNLNNWWXJERJ-HOIWYFOJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 534.66, ALogP 2.45, HBA 6, HBD 3, PSA 130.83, QED 0.42
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1COC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BVLPRTCNDSXVNR-HVSNEVFASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 610.76, ALogP 4, HBA 6, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): CC[C@@H](O)c1cn(C[C@H]2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]2NC(=O)[C@@H](N)CC)nn1
InChIKey: BKDHFGCNNIXCGS-KCVLSDOGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 601.75, ALogP 2.62, HBA 8, HBD 4, PSA 155.47, QED 0.26
Compound (SMILES): CCCCS(=O)(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(F)cc1)C2
InChIKey: DZRVEGIHLAFNGF-XKQJLSEDSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.47, ALogP 2.99, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCS(=O)(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(OC(C)C)cc1)C2
InChIKey: HOUXHTDZMAEMTQ-QGTPRVQTSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 380.51, ALogP 2.86, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: WXYVFFGXHFXTLU-FCRIMTMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 492.62, ALogP 1.88, HBA 5, HBD 4, PSA 124.76, QED 0.45
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(C)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: FGVJZVMUQHWRBE-HOIWYFOJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 533.67, ALogP 2.02, HBA 5, HBD 4, PSA 133.63, QED 0.39
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BKCCBNUDADJBCR-QSXRPSNWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 595.74, ALogP 3.31, HBA 5, HBD 4, PSA 133.63, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2ccccc2F)C3)cc1
InChIKey: GNCRQPJVMBUCMO-SCWSEQNSSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of C-terminal V5-epitope-tagged human ELOVL6 expressed in african green monkey COS7 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.54, ALogP 4.04, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=N)N)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: JXUHBFWPZHCAKE-FCRIMTMASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 533.68, ALogP 1.37, HBA 5, HBD 6, PSA 166.43, QED 0.21
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BQFRGLYFTFQIFN-HOIWYFOJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 520.67, ALogP 2.53, HBA 5, HBD 4, PSA 110.77, QED 0.38
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: LPHSWVYQVADBSE-NPAHLTKDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 609.77, ALogP 3.7, HBA 5, HBD 4, PSA 133.63, QED 0.26
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: OSYLVSSLYJHUEV-UODKTINQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 623.8, ALogP 3.96, HBA 5, HBD 4, PSA 119.64, QED 0.24
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: AYPTYGWZNLNCFL-VEGWMBEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.65, ALogP 2.14, HBA 5, HBD 4, PSA 110.77, QED 0.42
Compound (SMILES): CCNC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC
InChIKey: DXHHOMHJRYFCHK-HOIWYFOJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 519.69, ALogP 2.49, HBA 5, HBD 4, PSA 116.56, QED 0.38
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: AMPOPSQVVNLFPN-HVSNEVFASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 581.76, ALogP 3.67, HBA 5, HBD 4, PSA 116.56, QED 0.28