lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cn(CCOCCOCCOCCn3cc(CN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c4ccc(OC)cc4)nn3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: YWHKQQSHVPCBRN-LQFQNGICSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 925.06, ALogP 1.08, HBA 19, HBD 4, PSA 280.99, QED 0.04
Compound (SMILES): CN(C)C[C@@H](NC(=O)c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)c1ccccc1
InChIKey: SFSVHJLQTWQXIO-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.51, ALogP 4.14, HBA 4, HBD 3, PSA 89.7, QED 0.38
Compound (SMILES): CN(C)C[C@@H](NC(=O)c1ccc2[nH]nc(-c3nc4cc(NCc5ccc(-c6ccccn6)cc5)ccc4[nH]3)c2c1)c1ccccc1
InChIKey: UDUJMNSPFCQWTL-UUWRZZSWSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 606.73, ALogP 6.81, HBA 6, HBD 4, PSA 114.62, QED 0.14
Compound (SMILES): CN1CCN(C(=O)N2Cc3c(NC(=O)c4cccc(Oc5ccccc5)c4)n[nH]c3C2(C)C)[C@@H](Cc2ccccc2)C1
InChIKey: VGRHRLOVUZTBHT-VWLOTQADSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BTW9
Assay: Inhibition of PAK4 in mouse NIH3T3 cells assessed as reduction in phosphorylated GEF-H1 accumulation incubated for 30 mins by immunoblotting analysis
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 564.69, ALogP 5.48, HBA 5, HBD 2, PSA 93.8, QED 0.32
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: DRAPUDHCQNOIEX-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BTW9
Assay: Inhibition of PAK4 in mouse NIH3T3 cells assessed as reduction in phosphorylated GEF-H1 accumulation incubated for 30 mins by immunoblotting analysis
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 446.56, ALogP 3.73, HBA 4, HBD 3, PSA 93.36, QED 0.54
Compound (SMILES): CN(C)C[C@H](c1ccccc1)N(C)C(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C
InChIKey: MRJFTMYNZOOJMT-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 460.58, ALogP 4.07, HBA 4, HBD 2, PSA 84.57, QED 0.58
Compound (SMILES): CN1CCN(C(=O)N2Cc3c(NC(=O)c4ccccc4)n[nH]c3C2(C)C)C(c2ccccc2)C1
InChIKey: HCBFTZDWYDBNFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.57, ALogP 3.82, HBA 4, HBD 2, PSA 84.57, QED 0.62
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: MOROKSJAULAYHU-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.54, ALogP 4.15, HBA 5, HBD 2, PSA 90.56, QED 0.59
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: XFMZYCHKCPPZQW-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.53, ALogP 4.29, HBA 5, HBD 2, PSA 90.56, QED 0.57
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccccc3F)n[nH]c2C1(C)C)c1ccccc1
InChIKey: GOMMKIIJNUTWRK-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 464.55, ALogP 3.86, HBA 4, HBD 3, PSA 93.36, QED 0.52
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3F)n[nH]c2C1(C)C)c1ccccc1
InChIKey: DDTBPFBNXRNBBM-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 483.52, ALogP 4.43, HBA 5, HBD 2, PSA 90.56, QED 0.54
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: DDZMUAKMLZHEEB-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 448.53, ALogP 3.55, HBA 6, HBD 2, PSA 103.45, QED 0.6
Compound (SMILES): CC(=O)Nc1nc2cc(C)c(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: HLQGKJCSIVYNHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.38, ALogP 1.46, HBA 7, HBD 1, PSA 106.32, QED 0.77
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)c(C)n2n1
InChIKey: NHBBRIUKDQYOBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.38, ALogP 1.46, HBA 7, HBD 1, PSA 106.32, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cncc(-c2cc(C(F)(F)F)c3nc(N)nn3c2)c1
InChIKey: DQHPGESFNGAAIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.32, ALogP 1.8, HBA 7, HBD 1, PSA 103.24, QED 0.75
Compound (SMILES): CS(=O)(=O)c1cncc(-c2cc(Cl)c3nc(N)nn3c2)c1
InChIKey: ZRVVKDKULRSOLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.76, ALogP 1.43, HBA 7, HBD 1, PSA 103.24, QED 0.76
Compound (SMILES): CC(=O)Nc1nc2c(F)cc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: BIQWUIBIUWNNAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 349.35, ALogP 1.29, HBA 7, HBD 1, PSA 106.32, QED 0.76
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1
InChIKey: RXRZPHQBTHQXSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by high throughput chemoproteomics binding assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 364.41, ALogP 1.59, HBA 7, HBD 2, PSA 115.27, QED 0.73
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3cc2F)c1
InChIKey: UQOXIOCSNFWVRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.41, ALogP 1.59, HBA 7, HBD 2, PSA 115.27, QED 0.73
Compound (SMILES): OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2I)CC1
InChIKey: ZORGJQSIYWHYSL-AMZMEHNNSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from VAChT in Sprague-Dawley rat cerebral membrane after 60 mins by liquid scintillation counting in presence of DTG
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 439.38, ALogP 4.8, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2Br)CC1
InChIKey: YDRNNYAJXYKXEA-AMZMEHNNSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from VAChT in Sprague-Dawley rat cerebral membrane after 60 mins by liquid scintillation counting in presence of DTG
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 392.38, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2)CC1
InChIKey: KBAUXYUOKBLCFC-IKJYFWGWSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from VAChT in Sprague-Dawley rat cerebral membrane after 60 mins by liquid scintillation counting in presence of DTG
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 313.49, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2[125I])CC1
InChIKey: ZORGJQSIYWHYSL-TTZOBXRKSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Binding affinity to VAChT in Sprague-Dawley rat cerebral membrane after 1 hr by gamma counting in presence of haloperidol
Measurement: Kd = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 439.38, ALogP 4.8, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): O[C@@H]1CCCCC1N1CCC(c2ccccc2[125I])CC1
InChIKey: XUANTMOOMHOGNT-HJYKAFOQSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Binding affinity to VAChT in rat cerebral membrane
Measurement: Kd = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 385.29, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C)n[nH]c2C1(C)C)c1ccccc1
InChIKey: XVBWTZHNQZHFHR-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.55, ALogP 3.88, HBA 5, HBD 2, PSA 90.56, QED 0.76
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C3CCCO3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: FDPSERWZLVMCNT-QRWMCTBCSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.53, ALogP 3.02, HBA 6, HBD 2, PSA 99.79, QED 0.71
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C3CCCCO3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: UESCTJSLTZCFEA-MUMRKEEXSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.56, ALogP 3.41, HBA 6, HBD 2, PSA 99.79, QED 0.69
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C(F)(F)F)n[nH]c2C1(C)C)c1ccccc1
InChIKey: NVGVXGWSXFIODS-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.52, ALogP 4.43, HBA 5, HBD 2, PSA 90.56, QED 0.64
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C3(C(F)(F)F)CC3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: NORZHYUPBXCJOJ-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 479.5, ALogP 4.18, HBA 5, HBD 2, PSA 90.56, QED 0.65
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C3(C(F)(F)F)CCC3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: FHORMJDDSQVBKZ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4-mediated GEF-H1 phosphorylation at Ser810 by cell based assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 493.53, ALogP 4.57, HBA 5, HBD 2, PSA 90.56, QED 0.62
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cc5cccc6ccc7cccc4c7c65)nc31)[C@H](O)[C@@H]2O
InChIKey: WGOSITGUAQQSGM-DIRPZVPLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 653.14, ALogP 5.42, HBA 8, HBD 4, PSA 125.19, QED 0.14
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: SBUUNUSNCHVMON-QKWCYAJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 418.46, ALogP 0.3, HBA 8, HBD 4, PSA 125.19, QED 0.45
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccccn4)nc31)[C@H](O)[C@@H]2O
InChIKey: IGSSKYVSKMPGJZ-MXKWNSRKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 419.45, ALogP -0.31, HBA 9, HBD 4, PSA 138.08, QED 0.42
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccccc4F)nc31)[C@H](O)[C@@H]2O
InChIKey: JOWSHIFCXVXICA-YWNJHDJRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 436.45, ALogP 0.44, HBA 8, HBD 4, PSA 125.19, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccc(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: IYWIUFYMYJXKOX-QKWCYAJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 436.45, ALogP 0.44, HBA 8, HBD 4, PSA 125.19, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(F)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: BOPCWLMOUKGQSO-QKWCYAJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 436.45, ALogP 0.44, HBA 8, HBD 4, PSA 125.19, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccccc4Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HYTZGNCPPKEQEP-YWNJHDJRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 452.9, ALogP 0.95, HBA 8, HBD 4, PSA 125.19, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccc(Cl)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: QBGLUURTMHLZKL-QKWCYAJMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.9, ALogP 0.95, HBA 8, HBD 4, PSA 125.19, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: WLZZTJPUYMSHHU-QKWCYAJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 452.9, ALogP 0.95, HBA 8, HBD 4, PSA 125.19, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Br)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: XVBUNRKZGSOSDO-QKWCYAJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 497.35, ALogP 1.06, HBA 8, HBD 4, PSA 125.19, QED 0.4
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccc(N)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: YGYSLCPVNYJLAX-QKWCYAJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 433.47, ALogP -0.12, HBA 9, HBD 5, PSA 151.21, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: COVMIZBBIXKPJU-FJHPWZMNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 454.44, ALogP 0.57, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cc(F)cc(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: XBKAMVCQYZSWBP-QKWCYAJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 454.44, ALogP 0.57, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CCc1ccc(C#Cc2nc(NC)c3ncn([C@H]4[C@H](O)[C@H](O)[C@]5(C(=O)NC)C[C@H]45)c3n2)cc1
InChIKey: ZRHOKPRTIMSQEX-RCGKAVQVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 446.51, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(C(C)(C)C)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: KFDHETKJBRMNPR-LXILBCFHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 474.57, ALogP 1.59, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(C(C)=O)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: MIYHGQBBSMQHBA-RCGKAVQVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 460.49, ALogP 0.5, HBA 9, HBD 4, PSA 142.26, QED 0.33
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(-c5ccccc5)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: JRJDWXSQWLZDIC-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 494.56, ALogP 1.96, HBA 8, HBD 4, PSA 125.19, QED 0.32
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccc5ccccc45)nc31)[C@H](O)[C@@H]2O
InChIKey: SUESBOYOTKPXCS-INNCACKWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 468.52, ALogP 1.45, HBA 8, HBD 4, PSA 125.19, QED 0.34
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cc5ccccc5c5ccccc45)nc31)[C@H](O)[C@@H]2O
InChIKey: CGKOGXHLUKSIJI-XUDJHGAFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 518.58, ALogP 2.6, HBA 8, HBD 4, PSA 125.19, QED 0.21
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: KZUGDLQNHMJHQU-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 529, ALogP 2.52, HBA 8, HBD 4, PSA 125.19, QED 0.29
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(F)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: NEGGKGPBEVRNGQ-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 546.99, ALogP 2.66, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccccc4Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: CYJIIKWKVVDPGM-JIGPFOKVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 563.45, ALogP 3.17, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cccc(Cl)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: HTKXWXIDHKYUPT-WANRRHMFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 563.45, ALogP 3.17, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: LYLLLJJYBWLGHW-CIZVZKTGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 564.98, ALogP 2.8, HBA 8, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(N)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: QIPXFOSNBJEEPA-WANRRHMFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 544.02, ALogP 2.1, HBA 9, HBD 5, PSA 151.21, QED 0.19
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cccc(C(=O)O)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: DIERXCKBGFCADG-QPOWYEKBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 573.01, ALogP 2.22, HBA 9, HBD 5, PSA 162.49, QED 0.22
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(-c5ccccc5)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: XMUDTSDEEPCGFL-HDFRBTCWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 605.1, ALogP 4.19, HBA 8, HBD 4, PSA 125.19, QED 0.21
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc5ccc6cccc7ccc4c5c67)nc31)[C@H](O)[C@@H]2O
InChIKey: VNRPOGNOYODSAV-DIRPZVPLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 653.14, ALogP 5.42, HBA 8, HBD 4, PSA 125.19, QED 0.14
Compound (SMILES): COCCN[C@H]1CCc2ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)c2CC1
InChIKey: QUTLMJQMDUXAPK-XKXFETGASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs in presence of mouse plasma
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 527.07, ALogP 3.45, HBA 8, HBD 4, PSA 123.42, QED 0.21
Compound (SMILES): COCCN[C@@H]1CCc2ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)c2CC1
InChIKey: QUTLMJQMDUXAPK-VTFRQLMYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs in presence of mouse plasma
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 527.07, ALogP 3.45, HBA 8, HBD 4, PSA 123.42, QED 0.21
Compound (SMILES): COCCNC1CCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)cc2CC1
InChIKey: PCMYEOULBFYWEU-WAWLPEEXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs in presence of mouse plasma
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 527.07, ALogP 3.45, HBA 8, HBD 4, PSA 123.42, QED 0.21
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-QZYSWDHYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs in presence of mouse plasma
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2
InChIKey: LAJAFFLJAJMYLK-CVOKMOJFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant human INSR expressed in baculovirus using ATP as substrate after 15 mins by TRF assay
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCC(N1CCOCC1)CC2
InChIKey: RHASSTKLKPXOCX-GYOSUJERSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs in presence of mouse plasma
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.08, ALogP 3.55, HBA 8, HBD 3, PSA 114.63, QED 0.36
Compound (SMILES): COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CCC(N1CCN(C)CC1)CC2
InChIKey: HZNGMZVVNFDRTL-GYOSUJERSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs in presence of mouse plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.12, ALogP 3.46, HBA 8, HBD 3, PSA 108.64, QED 0.35
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n1)CCC(N1CCN(C)CC1)CC2
InChIKey: UJPMZVCEBZADAD-PVNUJDIISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs in presence of mouse plasma
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 552.12, ALogP 3.46, HBA 8, HBD 3, PSA 108.64, QED 0.35
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: WJNBKDZARWFFKR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma LBD by fluorescence polarization based competitive binding assay
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 372.83, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): O=C(Nn1cc([N+](=O)[O-])cn1)c1cccc(COc2ccc(Br)cc2)c1
InChIKey: XFINVNBTHCDDNO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma LBD by fluorescence polarization based competitive binding assay
Measurement: EC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 417.22, ALogP 3.52, HBA 6, HBD 1, PSA 99.29, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(C)o2)nc1C
InChIKey: XBXOQQAVCTYUBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma LBD by fluorescence polarization based competitive binding assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 458.52, ALogP 4.37, HBA 9, HBD 1, PSA 109.94, QED 0.43
Compound (SMILES): CC(C)N1CCCCN(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: QZULLAJOFDJIPQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte assessed as inhibition of ACh-induced current after 30 secs by electrophysiological assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 318.42, ALogP 2.4, HBA 4, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)CCNC(=O)c1cc(-c2ccccc2)[nH]c1CC12CC3CC(CC(C3)C1)C2
InChIKey: UNVVMBAFRDVNJV-WZTVWXICSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 406.53, ALogP 4.65, HBA 2, HBD 3, PSA 82.19, QED 0.63
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2cc(-c3ccccc3)[nH]c2CC2CCCCCC2)cc(C(=O)O)c1
InChIKey: GUHGUKLHXBUXEI-WZTVWXICSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 460.53, ALogP 5.84, HBA 3, HBD 4, PSA 119.49, QED 0.33
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: MAWKMHMGWVFQHP-CEGCGHHPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 662.74, ALogP 5.49, HBA 5, HBD 6, PSA 177.69, QED 0.12
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2[nH]c(-c3ccc4ccccc4c3)nc2CC2CCCCCC2)cc(C(=O)O)c1
InChIKey: SLLLMOOWBGUXCH-WZTVWXICSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 511.58, ALogP 6.39, HBA 4, HBD 4, PSA 132.38, QED 0.21
Compound (SMILES): CN(C(=O)c1cc2[nH]cnc2cc1C(=O)NCC12CC3CC(CC(C3)C1)C2)[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FGVFLZASMKGQLN-CEGCGHHPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 677.76, ALogP 5.23, HBA 6, HBD 5, PSA 181.79, QED 0.14
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(Nc1cc(CO)cc(CO)c1)c1[nH]c(-c2ccc3ccccc3c2)nc1CC1CCCCCC1
InChIKey: IAZCUYRCGOPGOC-WZTVWXICSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 483.61, ALogP 5.98, HBA 4, HBD 4, PSA 98.24, QED 0.24
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2[nH]c(-c3ccc4[nH]ccc4c3)nc2CC2CCCCCC2)cc(C(=O)O)c1
InChIKey: VRBQQQRJMPMDEX-WZTVWXICSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 500.56, ALogP 5.72, HBA 4, HBD 5, PSA 148.17, QED 0.2
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2cc(-c3ccccc3)[nH]c2CC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: IGEUBNKUXUQWEO-WZTVWXICSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 498.58, ALogP 6.09, HBA 3, HBD 4, PSA 119.49, QED 0.31
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2cc(-c3ccc4ccccc4c3)[nH]c2CC2CCCCCC2)cc(C(=O)O)c1
InChIKey: NHMAXTAHOKCEFU-WZTVWXICSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.59, ALogP 7, HBA 3, HBD 4, PSA 119.49, QED 0.2
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2[nH]c(-c3ccccc3)nc2CC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: GCRRWQHFOIIPRF-WZTVWXICSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.57, ALogP 5.48, HBA 4, HBD 4, PSA 132.38, QED 0.34
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2[nH]cnc2cc1C(=O)NCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)O)cc(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: KOTSZHXLMAWFTD-CEGCGHHPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 677.76, ALogP 4.91, HBA 6, HBD 5, PSA 181.79, QED 0.15
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: XABZXWBTEJHOJK-BSYNSWBDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 663.73, ALogP 4.89, HBA 6, HBD 6, PSA 190.58, QED 0.13
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cccc(NC(=O)c2[nH]c(-c3ccc4ccccc4c3)nc2CC2CCCCCC2)c1
InChIKey: XEPWSXDTBRPGRD-WZTVWXICSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.57, ALogP 6.69, HBA 3, HBD 3, PSA 95.08, QED 0.28
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2cc(-c3ccccc3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: UTTBIYOCDFNXBN-WZTVWXICSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.61, ALogP 6.48, HBA 3, HBD 4, PSA 119.49, QED 0.28
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: NCYUXBCGVGGTIG-CLNNSHLBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 619.72, ALogP 5.19, HBA 5, HBD 5, PSA 153.28, QED 0.16
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: MMIXOTPIPPXXMW-JLTWUBLHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 623.71, ALogP 5.01, HBA 5, HBD 5, PSA 161.9, QED 0.2
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2[nH]c(-c3ccccc3)nc2CCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: LSIKXGBFSKIYBP-WZTVWXICSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 513.59, ALogP 5.87, HBA 4, HBD 4, PSA 132.38, QED 0.3
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)c2[nH]c(-c3ccccc3)nc2CC2CCCCCC2)cc(C(=O)O)c1
InChIKey: KMBAEXCZCGAXSI-WZTVWXICSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 461.52, ALogP 5.24, HBA 4, HBD 4, PSA 132.38, QED 0.36
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: WZSGIYXVKUHCMX-DZWMPRTOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 673.77, ALogP 6.16, HBA 5, HBD 5, PSA 161.9, QED 0.13
Compound (SMILES): CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cc2[nH]cnc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: AKOFALBWDOZICC-CEGCGHHPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 677.76, ALogP 5.23, HBA 6, HBD 5, PSA 181.79, QED 0.14
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc[nH]c2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(CO)cc(CO)c1
InChIKey: DIMYYMHBIPKRMC-MKWMCNNZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 635.77, ALogP 4.47, HBA 6, HBD 6, PSA 156.44, QED 0.14
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: OQZGZXQIAMMZPG-HHHKJCJBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 751.88, ALogP 6.61, HBA 5, HBD 5, PSA 161.9, QED 0.12
Compound (SMILES): CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cccc(NC(=O)c2cc(-c3ccc4ccccc4c3)[nH]c2CC2CCCCCC2)c1
InChIKey: LEKGLKJPKRSCJE-WZTVWXICSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of 20 pM [125I]BH-CCK-8S binding to mouse cortical membrane Cholecystokinin 2 receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 466.58, ALogP 7.3, HBA 2, HBD 3, PSA 82.19, QED 0.26
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](NCCCCCCN3C(=O)C=CC3=O)CC[C@@H]12
InChIKey: LUFAORPFSVMJIW-KPTFLJRUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.65, ALogP 4.99, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): C=C(C)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=N/O)C[C@@H]12
InChIKey: YQICTZDGXWUAOK-FYFWQHHZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.46, ALogP 4.51, HBA 4, HBD 1, PSA 58.89, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N=C2N1)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: NUXKNPLFMICWTA-UPAHNHNDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 Protease
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1295.69
Compound (SMILES): CC(C)(O/N=C(/C(=O)NCB(O)O)c1csc(N)n1)C(=O)O
InChIKey: ZECCQELUYUPTSB-GIDUJCDVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Binding affinity towards AmpC beta-lactamase binding site from Escherichia coli
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.13
Compound (SMILES): C[C@@H](B(O)O)N1CC[C@@H](N)C1=O
InChIKey: LNNSDUKNRSVWPP-CRCLSJGQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human placental DPP4
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 171.99
Compound (SMILES): C[C@@H](B(O)O)N1CC[C@H](N)C1=O
InChIKey: LNNSDUKNRSVWPP-WHFBIAKZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human placental DPP4 at pH 2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 171.99
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N=C2N1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIKey: RVOHKMYQSGAMKR-NVQNAHMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 Protease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1173.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N=C2N1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC)[C@@H](C)OCc1ccccc1
InChIKey: ABFIJBVNJFZWBJ-VSQJRRPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 Protease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1200.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N=C2N1)[C@@H](C)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HCZTXYJFRRAZHF-WEPUDUMYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 Protease
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1205.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)CSCC1CCN2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N=C2N1)C(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIKey: ZRKCOJNPTCBSCW-FJAVLJJCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 Protease
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1353.77
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CCCCC(=O)OC[C@@H]1CCN2CC[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N=C2N1)[C@@H](C)O
InChIKey: OKKRQBFAQJPHLS-URIKAWDGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 Protease
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1126.44
Compound (SMILES): O=S(=O)(O)OC[C@H]1O[C@@H](O[C@]2(COS(=O)(=O)O)O[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.O[Al](O)O
InChIKey: IOKRXADRGGUWIF-GCYOXPPQSA-K
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 1046.79