lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3ncncc32)CC1
InChIKey: MGBDQFLGOCZZBH-DEOSSOPVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 578.56, ALogP 3.65, HBA 8, HBD 2, PSA 128.84, QED 0.38
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3nccnc32)CC1
InChIKey: GBRSWQGCZZMBJU-QHCPKHFHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 578.56, ALogP 3.65, HBA 8, HBD 2, PSA 128.84, QED 0.38
Compound (SMILES): CC(C)C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)c4ccccc4Cl)cc3)nc2c1
InChIKey: XCOFCEWPEWTFOM-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 432.91, ALogP 5.73, HBA 3, HBD 3, PSA 86.88, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCN1CCCC1
InChIKey: TVBZXJOQEZLHDL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.52, ALogP 5.09, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc(F)cc3Cl)c1NC2
InChIKey: KQCWEQIRGCTXLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.81, ALogP 4.75, HBA 7, HBD 2, PSA 77.53, QED 0.65
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccoc1
InChIKey: WYNXACPMFXNYKR-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 467.49, ALogP 4.48, HBA 5, HBD 3, PSA 92.6, QED 0.45
Compound (SMILES): O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCO1
InChIKey: QLZXOABUXQNTOZ-VQTJNVASSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.52, ALogP 3.75, HBA 5, HBD 3, PSA 88.69, QED 0.45
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(O)n2C1CCN(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(F)(F)F)C2=O)CC1
InChIKey: QJDCOSVSBQCDSL-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 620.59, ALogP 4.56, HBA 7, HBD 3, PSA 140.36, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)nc(O)n2C1CCN(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(F)(F)F)C2=O)CC1
InChIKey: BXWQCOTUGRCVOR-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 654.67, ALogP 4.26, HBA 8, HBD 2, PSA 137.2, QED 0.33
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3ccc(F)cc32)CC1
InChIKey: PSZCYQFNVGJTLN-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 1396 nM (pChEMBL 5.860000133514404)
Descriptors: MW 594.57, ALogP 5, HBA 6, HBD 2, PSA 103.06, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ncccc2C(F)(F)F)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: JRBATXMNNOSVOU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 503.42, ALogP 5.41, HBA 4, HBD 2, PSA 88.16, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)nc1
InChIKey: OUSGJEOKSJZETD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 411.31, ALogP 5.43, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): CSc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: CVJPWFPVQGXTIK-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 1558 nM (pChEMBL 5.809999942779541)
Descriptors: MW 331.46, ALogP 5, HBA 4, HBD 1, PSA 61.09, QED 0.8
Compound (SMILES): CSc1sc(C(=O)O)c(-c2ccc(-c3ccccc3)cc2)c1C#N
InChIKey: RZEKJVHTNOHVAI-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 351.45, ALogP 5.37, HBA 4, HBD 1, PSA 61.09, QED 0.64
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(Br)c1Br
InChIKey: JBNUJOXGKKSAFH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 359.98, ALogP 2.43, HBA 4, HBD 2, PSA 83.83, QED 0.86
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccccc2)c1Br
InChIKey: MVDWLRCTJUXCCB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 357.18, ALogP 3.34, HBA 4, HBD 2, PSA 83.83, QED 0.86
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)C4CCC4)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: UGUHVOJNAPXDDU-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 444.92, ALogP 5.87, HBA 3, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc4c[nH]nc4c3)c1NC2
InChIKey: GGPWEMMVSWVERZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 3.83, HBA 8, HBD 3, PSA 106.21, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc4ccccc4c3)c1NC2
InChIKey: LFTOKNMMPDLTKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 400.44, ALogP 5.11, HBA 7, HBD 2, PSA 77.53, QED 0.49
Compound (SMILES): CC1(C)OB(c2ccc(CCN=C(N)N)cc2)OC1(C)C.O=C(O)C(F)(F)F
InChIKey: RHTLSKFVJKLTMQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 289.19
Compound (SMILES): CC1(C)OB(c2ccc(NC(=N)N)cc2)OC1(C)C.O=C(O)C(F)(F)F
InChIKey: HFLOZKRKPZRBFZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 261.13
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)C1CCOC1
InChIKey: HWJLJSNGWQKGOO-OZBJMMHXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.52, ALogP 3.61, HBA 5, HBD 3, PSA 88.69, QED 0.45
Compound (SMILES): CN(C)Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: LGNYZPUXFBYIAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 387.53, ALogP 5.36, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1CCOCC1
InChIKey: NIYLYMJVTONMDJ-JTSKRJEESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 515.57, ALogP 4.75, HBA 6, HBD 3, PSA 97.92, QED 0.42
Compound (SMILES): CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: BQJFNSUGTXLHFL-UGKGYDQZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 514.59, ALogP 4.27, HBA 5, HBD 3, PSA 91.93, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)nc1O
InChIKey: UVSLDOYFNVIHHP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 427.3, ALogP 5.14, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): Cc1nc(-c2ncccc2C(F)(F)F)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: NJROXVHHBVHWPC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.33, ALogP 5.74, HBA 3, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(N[C@H](C)c3ccccc3)c1NC2
InChIKey: LPWLEMJTQPNOMS-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.45, ALogP 4.34, HBA 7, HBD 3, PSA 80.33, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc4ncsc4c3)c1NC2
InChIKey: MWMJWMHDESAPBK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.45, ALogP 4.56, HBA 9, HBD 2, PSA 90.42, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)Oc1nc(C)nc(Nc3cccc(Br)c3)c1NC2
InChIKey: VUOPBLYHZDIYFG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.3, ALogP 5.03, HBA 7, HBD 2, PSA 77.53, QED 0.59
Compound (SMILES): CC1(C)OB(c2ccc(C(NC(=N)N)OC(=O)c3cccnc3)cc2)OC1(C)C.O=C(O)C(F)(F)F
InChIKey: ZXNXHQSUUDGLMW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 396.26
Compound (SMILES): CCN(CC)Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: OQVXQVLNQXKKKJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 415.58, ALogP 6.14, HBA 3, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): CS(=O)(=O)CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: LIZMSGSZTVNLRI-GMAHTHKFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 592.68, ALogP 3.3, HBA 7, HBD 3, PSA 126.07, QED 0.34
Compound (SMILES): O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: ATELNRGJCKZWSF-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 486.54, ALogP 3.49, HBA 5, HBD 3, PSA 91.93, QED 0.47
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3cnn(-c4ccc(F)cc4)c3)nc2c1)c1ccccc1Cl
InChIKey: PEUHOGMONYOJND-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 431.86, ALogP 5.46, HBA 4, HBD 2, PSA 75.6, QED 0.4
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3cc(Cl)cc(Cl)c3O)nc2c1)c1ccccc1Cl
InChIKey: CVOZHNOLAFROBK-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 432.69, ALogP 6.15, HBA 3, HBD 3, PSA 78.01, QED 0.36
Compound (SMILES): O=C(NCc1cccc2cc(CN3CC[C@H](O)C3)cnc12)c1ccc(-c2ccc(F)cc2)nc1
InChIKey: ZCSQWNKUXLAGAZ-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 = 16515 nM (pChEMBL 4.78000020980835)
Descriptors: MW 456.52, ALogP 3.93, HBA 5, HBD 2, PSA 78.35, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SSPOMXWWHDMCTH-XDIGFQIYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I8 mutant
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 702.85, ALogP 1.65, HBA 8, HBD 7, PSA 214.97, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
InChIKey: CBWQRQVEXJTNOT-ZLESDFJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I8 mutant
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 687.84, ALogP 3.28, HBA 7, HBD 6, PSA 188.95, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WWTORRPIIMGMSP-LIRVCHIBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I8 mutant
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 687.84, ALogP 2.7, HBA 7, HBD 6, PSA 202.94, QED 0.12
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(S(C)(=O)=O)CC1
InChIKey: BDLUIKGKNQFJIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.95, ALogP 3.98, HBA 7, HBD 1, PSA 93.65, QED 0.57
Compound (SMILES): COCCN1CCC(Oc2cc3c(Nc4cc(Cl)ccc4F)ncnc3cc2OC)CC1
InChIKey: CXHUEJLZRIDMGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 460.94, ALogP 4.66, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)Oc1nc(C)nc(Nc3cccc(Cl)c3F)c1NC2
InChIKey: MTSNGHVNGCZYBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR measured as pGAT-biotin peptide phosphorylation by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.84, ALogP 5.06, HBA 7, HBD 2, PSA 77.53, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Oc3cccc(Br)c3)c1NC2
InChIKey: KUIZDOBZXZUKOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 430.26, ALogP 4.77, HBA 7, HBD 1, PSA 74.73, QED 0.64
Compound (SMILES): CCCNCc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: DJFWDZCRWOSJPA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 401.55, ALogP 5.8, HBA 3, HBD 2, PSA 54.02, QED 0.49
Compound (SMILES): O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: APPKAZSWZRTNJZ-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 480.49, ALogP 2.77, HBA 5, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1
InChIKey: KNOJAPCNRYZFOZ-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 460.5, ALogP 2.96, HBA 5, HBD 3, PSA 91.93, QED 0.52
Compound (SMILES): OC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)c(Cl)c1)(C(F)(F)F)C(F)(F)F
InChIKey: WZWCXVXAVYKLCU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.74, ALogP 6.22, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UWRRECCPOPWQFF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.33, ALogP 5.03, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CCC1(O)CC2c3cc(OC)c(OC)cc3CCN2CC1CC(C)C
InChIKey: TUNMGCULOKMBNJ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 347.5, ALogP 3.81, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3[nH]2)cc1)c1ccccc1
InChIKey: WXYBOTTVAAHCJT-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 466.93, ALogP 6.39, HBA 3, HBD 3, PSA 86.88, QED 0.28
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3[nH]2)cc1)c1ccccc1F
InChIKey: PGEMDJKAVJEXMB-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 484.92, ALogP 6.53, HBA 3, HBD 3, PSA 86.88, QED 0.26
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: RZJWWQSGWHXWAK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 446.59, ALogP 6.11, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
InChIKey: IDHGAQOVWWBGFK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 489.61, ALogP 2.92, HBA 8, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH]cn2)c2ccccc2)Cc2ccccc2)c1
InChIKey: HAQBWQXUWYXESB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.57, ALogP 3.04, HBA 6, HBD 1, PSA 87.12, QED 0.4
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccc(-c3ccccc3)c2)c1
InChIKey: RHJUQZKMGKSJEL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 565.7, ALogP 4.59, HBA 8, HBD 0, PSA 100.05, QED 0.23
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12)c1ccc(C#N)cc1
InChIKey: KCMSOIVABHUTEI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 536.66, ALogP 4.74, HBA 7, HBD 0, PSA 95.12, QED 0.26
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC(=O)NC(C)(C)C)c1
InChIKey: KFIBNFOTZUEVCM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.64, ALogP 1.64, HBA 9, HBD 1, PSA 129.15, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CCn2cccc2)c1
InChIKey: LVEQCWIYSFCXHR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.61, ALogP 2.22, HBA 9, HBD 0, PSA 104.98, QED 0.32
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: MUGOBVVTADQYDA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 565.7, ALogP 4.59, HBA 8, HBD 0, PSA 100.05, QED 0.23
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1
InChIKey: UJRBNGYJDIGSOL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 495.65, ALogP 3.3, HBA 8, HBD 0, PSA 100.05, QED 0.43
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCN(Cc3cncn3C)c3ccc(C#N)cc3)Cc3ccccc3)cccc12
InChIKey: PLJBZEPECJYWNJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 578.74, ALogP 5.41, HBA 7, HBD 0, PSA 85.47, QED 0.21
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-n3cccc3)cc2)c1
InChIKey: ZLSUFGRBWKQUQB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 554.68, ALogP 3.71, HBA 9, HBD 0, PSA 104.98, QED 0.25
Compound (SMILES): Cc1ccc(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)cc1
InChIKey: YFMNOAQQYQDPRP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccn2)c1
InChIKey: MRIVPRZNMCCALI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 490.59, ALogP 2.32, HBA 9, HBD 0, PSA 112.94, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccncc2)c1
InChIKey: ZIVKXFKRGMYNGB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.59, ALogP 2.32, HBA 9, HBD 0, PSA 112.94, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccc(C#N)c2)c1
InChIKey: VRYFSXIIADGQNU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 514.62, ALogP 2.79, HBA 9, HBD 0, PSA 123.84, QED 0.32
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(C#N)cc2)c1
InChIKey: UTULHUYCFSMXCU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 514.62, ALogP 2.79, HBA 9, HBD 0, PSA 123.84, QED 0.32
Compound (SMILES): C=CCN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: BBJDHKUNEILAOY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 439.55, ALogP 1.91, HBA 8, HBD 0, PSA 100.05, QED 0.45
Compound (SMILES): C=C(C)CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: SVHNBCYOOFGBDY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 453.57, ALogP 2.3, HBA 8, HBD 0, PSA 100.05, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: NYTPJJDEMIZHPE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 596.76, ALogP 3.37, HBA 10, HBD 0, PSA 129.59, QED 0.35
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C#N)cc1
InChIKey: OHMYEZKFMQAYKQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.61, ALogP 4.19, HBA 6, HBD 0, PSA 82.23, QED 0.34
Compound (SMILES): C=C(Br)CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: SLBPKEUBXIAUGD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 518.44, ALogP 2.63, HBA 8, HBD 0, PSA 100.05, QED 0.41
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccn2)c1
InChIKey: WJNQCZYLIZZQGJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 544.48, ALogP 3.21, HBA 8, HBD 0, PSA 89.15, QED 0.3
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1cccs1)c1ccc(C#N)cc1
InChIKey: YJNGMDBYFVYMGU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.64, ALogP 4.25, HBA 7, HBD 0, PSA 82.23, QED 0.33
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1
InChIKey: HAVQUHAYFMIFJN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 486.6, ALogP 3.58, HBA 7, HBD 0, PSA 95.12, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: UAEKHSFNVUOOPP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 574.72, ALogP 2.43, HBA 11, HBD 0, PSA 129.07, QED 0.27
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH]cn2)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIKey: MZHRISKTSSXGIP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 529.46, ALogP 3.8, HBA 6, HBD 1, PSA 87.12, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIKey: IJCDWDJDJPZXSX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 543.49, ALogP 3.81, HBA 7, HBD 0, PSA 76.26, QED 0.3
Compound (SMILES): Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: YHWHZGNJXZQUQM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cc1cccc(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)c1
InChIKey: UXBVMEPFELTEOC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: CAZKPPOQQJGGBL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI73
Assay: Inhibition of Plasmodium falciparum PFT
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 554.72, ALogP 5.03, HBA 7, HBD 0, PSA 76.26, QED 0.23
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
InChIKey: IDHGAQOVWWBGFK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat PFT
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.61, ALogP 2.92, HBA 8, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH]cn2)c2ccccc2)Cc2ccccc2)c1
InChIKey: HAQBWQXUWYXESB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.57, ALogP 3.04, HBA 6, HBD 1, PSA 87.12, QED 0.4
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccc(-c3ccccc3)c2)c1
InChIKey: RHJUQZKMGKSJEL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 565.7, ALogP 4.59, HBA 8, HBD 0, PSA 100.05, QED 0.23
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12)c1ccc(C#N)cc1
InChIKey: KCMSOIVABHUTEI-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 536.66, ALogP 4.74, HBA 7, HBD 0, PSA 95.12, QED 0.26
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC(=O)NC(C)(C)C)c1
InChIKey: KFIBNFOTZUEVCM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat PFT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.64, ALogP 1.64, HBA 9, HBD 1, PSA 129.15, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CCn2cccc2)c1
InChIKey: LVEQCWIYSFCXHR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 492.61, ALogP 2.22, HBA 9, HBD 0, PSA 104.98, QED 0.32
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-c3ccccc3)cc2)c1
InChIKey: MUGOBVVTADQYDA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat PFT
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 565.7, ALogP 4.59, HBA 8, HBD 0, PSA 100.05, QED 0.23
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1
InChIKey: UJRBNGYJDIGSOL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat PFT
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 495.65, ALogP 3.3, HBA 8, HBD 0, PSA 100.05, QED 0.43
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCN(Cc3cncn3C)c3ccc(C#N)cc3)Cc3ccccc3)cccc12
InChIKey: PLJBZEPECJYWNJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat PFT
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 578.74, ALogP 5.41, HBA 7, HBD 0, PSA 85.47, QED 0.21
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(-n3cccc3)cc2)c1
InChIKey: ZLSUFGRBWKQUQB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 554.68, ALogP 3.71, HBA 9, HBD 0, PSA 104.98, QED 0.25
Compound (SMILES): Cc1ccc(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)cc1
InChIKey: YFMNOAQQYQDPRP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccn2)c1
InChIKey: MRIVPRZNMCCALI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat PFT
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 490.59, ALogP 2.32, HBA 9, HBD 0, PSA 112.94, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccncc2)c1
InChIKey: ZIVKXFKRGMYNGB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.59, ALogP 2.32, HBA 9, HBD 0, PSA 112.94, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccc(C#N)c2)c1
InChIKey: VRYFSXIIADGQNU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 514.62, ALogP 2.79, HBA 9, HBD 0, PSA 123.84, QED 0.32
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccc(C#N)cc2)c1
InChIKey: UTULHUYCFSMXCU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat PFT
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 514.62, ALogP 2.79, HBA 9, HBD 0, PSA 123.84, QED 0.32
Compound (SMILES): C=CCN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: BBJDHKUNEILAOY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.55, ALogP 1.91, HBA 8, HBD 0, PSA 100.05, QED 0.45
Compound (SMILES): C=C(C)CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: SVHNBCYOOFGBDY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 453.57, ALogP 2.3, HBA 8, HBD 0, PSA 100.05, QED 0.44
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: NYTPJJDEMIZHPE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.76, ALogP 3.37, HBA 10, HBD 0, PSA 129.59, QED 0.35
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(C#N)cc1
InChIKey: OHMYEZKFMQAYKQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat PFT
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 485.61, ALogP 4.19, HBA 6, HBD 0, PSA 82.23, QED 0.34
Compound (SMILES): C=C(Br)CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: SLBPKEUBXIAUGD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 518.44, ALogP 2.63, HBA 8, HBD 0, PSA 100.05, QED 0.41
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccn2)c1
InChIKey: WJNQCZYLIZZQGJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat PFT
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 544.48, ALogP 3.21, HBA 8, HBD 0, PSA 89.15, QED 0.3
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1cccs1)c1ccc(C#N)cc1
InChIKey: YJNGMDBYFVYMGU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.64, ALogP 4.25, HBA 7, HBD 0, PSA 82.23, QED 0.33
Compound (SMILES): Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1
InChIKey: HAVQUHAYFMIFJN-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 486.6, ALogP 3.58, HBA 7, HBD 0, PSA 95.12, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: UAEKHSFNVUOOPP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.72, ALogP 2.43, HBA 11, HBD 0, PSA 129.07, QED 0.27
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH]cn2)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIKey: MZHRISKTSSXGIP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 529.46, ALogP 3.8, HBA 6, HBD 1, PSA 87.12, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIKey: IJCDWDJDJPZXSX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat PFT
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 543.49, ALogP 3.81, HBA 7, HBD 0, PSA 76.26, QED 0.3
Compound (SMILES): Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: YHWHZGNJXZQUQM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat PFT
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cc1cccc(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)c1
InChIKey: UXBVMEPFELTEOC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 503.63, ALogP 3.23, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1cn(C)cn1
InChIKey: CAZKPPOQQJGGBL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat PFT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.72, ALogP 5.03, HBA 7, HBD 0, PSA 76.26, QED 0.23
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-BDTNDASRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: JKPISQIIWUONPB-HNNXBMFYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 cells preincubated for 1 hr before LPS addition measured after 5 hrs
Measurement: IC50 = 104.58 nM (pChEMBL 6.980000019073486)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)C[C@@H]1NCCc3cc(O)c(OC)c-2c31
InChIKey: KYVJVURXKAZJRK-LBPRGKRZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat dopamine D1 receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.35, ALogP 2.52, HBA 5, HBD 3, PSA 70.95, QED 0.79
Compound (SMILES): CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
InChIKey: NJGWOFRZMQRKHT-WGVNQGGSSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of Leishmania infantum SIR2RP1
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 1036.36
Compound (SMILES): CCC(C)/C=C(C)/C=C/c1cc2c(cn1)=C(OC)[C@@](C)(OC(C)=O)C(=O)C=2Cl
InChIKey: XEYGOCHZSYIFRN-BEFCGSBYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of GST tagged Grb2 SH2 domain binding to Shc-derived [3H]phosphopeptide
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 403.91, ALogP 3.09, HBA 5, HBD 0, PSA 65.49, QED 0.54
Compound (SMILES): COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)N[C@@H]4C)ccc(O)c12
InChIKey: JOXWHCNNDTWJPX-CHWSQXEVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.46, ALogP 4.54, HBA 5, HBD 4, PSA 81.95, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIKey: WURBVZBTWMNKQT-UHFFFAOYSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum recombinant N-terminal-His6 tagged CYP51 expressed in Escherichia coli BL21(DE3) by spectrophotometric analysis
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 293.75, ALogP 3.12, HBA 5, HBD 0, PSA 57.01, QED 0.87
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O
InChIKey: OJXQLGQIDIPMTE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His-tagged recombinant human SIRT1 (193 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 15 to 45 mins by luminescence based assay
Measurement: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 396.44, ALogP 4.79, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c1O
InChIKey: GVQOVMKBYJKZSY-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of nuclear factor NF-kappa-B p65 subunit after 1 hr by ELISA
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.44, ALogP 5.08, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC
InChIKey: CJGYSWNGNKCJSB-YVLZZHOMSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.39, ALogP 1.69, HBA 11, HBD 2, PSA 163.99, QED 0.45