lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cn(C)cn2)cn1
InChIKey: OOTJIJWBKDCQFY-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 449.54, ALogP 3.59, HBA 7, HBD 0, PSA 90.21, QED 0.43
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)N=C(C(=O)c1ccc(Cl)cc1)S2
InChIKey: QFUINSQKTQHVMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 386.28, ALogP 4.38, HBA 4, HBD 0, PSA 63.57, QED 0.72
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)N=C(C(=O)c1ccc(Cl)c(Cl)c1)S2
InChIKey: HSOONQZGJBUERT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 420.73, ALogP 5.03, HBA 4, HBD 0, PSA 63.57, QED 0.64
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)N=C(C(=O)c1ccc3ccccc3c1)S2
InChIKey: GTCHDDIKOTUWIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 401.9, ALogP 4.88, HBA 4, HBD 0, PSA 63.57, QED 0.57
Compound (SMILES): O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc(Cl)cc1
InChIKey: UIOWAMBHSUSHIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 372.25, ALogP 4.07, HBA 4, HBD 0, PSA 63.57, QED 0.75
Compound (SMILES): O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc(Cl)c(Cl)c1
InChIKey: BLWVFDOGVHTGIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 406.7, ALogP 4.72, HBA 4, HBD 0, PSA 63.57, QED 0.68
Compound (SMILES): O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc2ccccc2c1
InChIKey: SYLBPRPLMKKTLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.87, ALogP 4.57, HBA 4, HBD 0, PSA 63.57, QED 0.6
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1CCNC(C)=O
InChIKey: VRLKOMOYZXLKGP-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 304.35, ALogP 2.03, HBA 4, HBD 2, PSA 80.42, QED 0.8
Compound (SMILES): COC(=O)Nc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
InChIKey: BMRSKORHUNWKLU-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 401.2, ALogP 2.63, HBA 3, HBD 3, PSA 83.22, QED 0.69
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: PKDUVHDAPLRJMS-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 247.25, ALogP 1.75, HBA 3, HBD 2, PSA 88.03, QED 0.64
Compound (SMILES): O=C(Cc1cccc2ccccc12)N[C@H]1CCOC1=O
InChIKey: QPFQOAWLJNWAEP-AWEZNQCLSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 269.3, ALogP 1.81, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(OCC(=O)N[C@H]2CCOC2=O)cc1
InChIKey: JVOMVGTZFJDPIV-NSHDSACASA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 249.27, ALogP 0.81, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): Cc1cccc(OCC(=O)N[C@H]2CCOC2=O)c1
InChIKey: LHVNCFWWQNGTCS-NSHDSACASA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 249.27, ALogP 0.81, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): COc1ccc(OCC(=O)N[C@H]2CCOC2=O)cc1
InChIKey: ZBNILKLPTMAHJZ-NSHDSACASA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 265.26, ALogP 0.51, HBA 5, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): O=C(COc1ccc(F)cc1)N[C@H]1CCOC1=O
InChIKey: KZWSMVUFGPEHFD-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 253.23, ALogP 0.64, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N[C@H]1CCOC1=O
InChIKey: MKZGKJNQLSSHHZ-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 269.68, ALogP 1.15, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): O=C(COc1ccc(Br)cc1)N[C@H]1CCOC1=O
InChIKey: PCRDLUUMELEJPB-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 314.13, ALogP 1.26, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](Cl)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O.O
InChIKey: FTKJGBFCWTZCCQ-OKLLSCIYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of recombinant calmodulin mediated bovine brain PDE1 activation assessed as effect on inorganic phosphate release by spectrophotometry
Measurement: IC50 = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 458.94, ALogP 4.5, HBA 6, HBD 3, PSA 100.13, QED 0.3
Compound (SMILES): C=C(C)[C@H]1COc2c(C)cc3oc4c([C@H](OC)[C@@H]5OC5(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O
InChIKey: GHOFXWXPHPERFR-HYWGBUEBSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of recombinant calmodulin mediated bovine brain PDE1 activation assessed as effect on inorganic phosphate release by spectrophotometry
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 452.5, ALogP 4.44, HBA 7, HBD 2, PSA 101.66, QED 0.34
Compound (SMILES): C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O.O
InChIKey: OWNCSJANCRIYNY-OKLLSCIYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of recombinant calmodulin mediated bovine brain PDE1 activation assessed as effect on inorganic phosphate release by spectrophotometry
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 440.49, ALogP 3.25, HBA 7, HBD 4, PSA 120.36, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: HBTZAIRBZJFUHI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.94, ALogP 6.91, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): CCC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: NMIVPSUCVVINAY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 485.97, ALogP 7.3, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): CCCC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: JJOXBFRPZCMRKO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.99, ALogP 7.69, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: WIWUOOBNWAOADC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.99, ALogP 7.55, HBA 3, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): CCCC(SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)c1ccc(C(C)C)cc1
InChIKey: OZVSYWQMNWTLKR-NAVMLSPISA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 397.61, ALogP 4.52, HBA 4, HBD 3, PSA 66.4, QED 0.48
Compound (SMILES): CC(C)c1ccc(C(SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)C(C)C)cc1
InChIKey: RQPDCTYLGWGIDC-NAVMLSPISA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.61, ALogP 4.38, HBA 4, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): CCCCC(SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)c1ccc(C(C)C)cc1
InChIKey: VOMPFMYNBPYSRC-XSFKQQOJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 411.63, ALogP 4.91, HBA 4, HBD 3, PSA 66.4, QED 0.43
Compound (SMILES): CC(C)c1ccc(C(SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)c2ccccc2)cc1
InChIKey: ITDNBONJRSUFBI-DPVFXHEMSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 431.62, ALogP 4.77, HBA 4, HBD 3, PSA 66.4, QED 0.47
Compound (SMILES): CC(C)c1ccc(C(C)(C)SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: CRYLUVCSBBABPY-CJNGLKHVSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.58, ALogP 3.91, HBA 4, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C5=NCCN5S(C)(=O)=O)CC4)cc2)CC3)cc1
InChIKey: WGQQSFKKCIMTBD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 573.6, ALogP 3.81, HBA 7, HBD 0, PSA 97.1, QED 0.45
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C5=NCCO5)CC4)cc2)CC3)cc1
InChIKey: RMRLMDYMSAVBDS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 496.49, ALogP 4.56, HBA 6, HBD 0, PSA 68.95, QED 0.52
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C5=NC(C)(C)CO5)CC4)cc2)CC3)cc1
InChIKey: GVPTYPZURGJOOH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 524.54, ALogP 5.34, HBA 6, HBD 0, PSA 68.95, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccccc4)c3n2)CC1
InChIKey: PIOQZNSXCAHYPA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.4, ALogP 3.98, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): CN1CCC(Oc2cnc3cc(C(F)(F)F)cc(-c4ccccc4)c3n2)CC1
InChIKey: ZYBUEDQNBAWSBZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 387.41, ALogP 4.79, HBA 4, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CN1CCN(c2cnc3cccc(-c4ccccc4)c3n2)CC1
InChIKey: ZFRWWZNAUKQTIZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.4, ALogP 3.05, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CN1CCN(c2cnc3cc(F)cc(-c4ccccc4)c3n2)CC1
InChIKey: AOOSUCZLZQJURM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.39, ALogP 3.19, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CN1CCN(c2cnc3cc(Cl)cc(-c4ccccc4)c3n2)CC1
InChIKey: DGHFAJBYVDNLOO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.84, ALogP 3.7, HBA 4, HBD 0, PSA 32.26, QED 0.71
Compound (SMILES): COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2sc(C)nc2C)cn1
InChIKey: GXUBIKBCGUCDQR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 480.62, ALogP 4.93, HBA 7, HBD 0, PSA 85.28, QED 0.37
Compound (SMILES): COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cccs2)cn1
InChIKey: ZBZAQYGNIJWIIM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 451.57, ALogP 4.92, HBA 6, HBD 0, PSA 72.39, QED 0.4
Compound (SMILES): COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cccc(S(C)(=O)=O)c2)cn1
InChIKey: VPHSQJGNZVZFJH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 523.64, ALogP 4.26, HBA 7, HBD 0, PSA 106.53, QED 0.34
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cc(F)cc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: FQMKFSBHRHOBPI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 536.59, ALogP 4.36, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COc1cc(N2CCN(CC(C)C)CC2)ccc1Nc1nc(Nc2ccccc2C#N)c2cc[nH]c2n1
InChIKey: HUMUNFMWVZIXCU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 496.62, ALogP 5.1, HBA 8, HBD 3, PSA 105.13, QED 0.31
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccccc2OC)c2cc[nH]c2n1
InChIKey: MZBYDNPCLRZMRW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 487.61, ALogP 4.99, HBA 8, HBD 3, PSA 90.57, QED 0.32
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccccc1)NS2(=O)=O
InChIKey: SKNLYQOSTABMNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.85, ALogP 3.24, HBA 4, HBD 1, PSA 63.24, QED 0.84
Compound (SMILES): COc1ccc(C(=O)C2NS(=O)(=O)c3cc(C)c(Cl)cc3S2)cc1
InChIKey: SLSAJEKSLURAGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 383.88, ALogP 3.25, HBA 5, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Br)cc1)NS2(=O)=O
InChIKey: OSTSHZCZMQIPDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.75, ALogP 4, HBA 4, HBD 1, PSA 63.24, QED 0.73
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)cc1)NS2(=O)=O
InChIKey: XCFXWUWIGFYESU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 388.3, ALogP 3.89, HBA 4, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1cccc([N+](=O)[O-])c1)NS2(=O)=O
InChIKey: TYMWKAVAHAYVMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 398.85, ALogP 3.15, HBA 6, HBD 1, PSA 106.38, QED 0.48
Compound (SMILES): O=C(CO)NCCO
InChIKey: NAOVCEBACWAEDG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 119.12, ALogP -1.91, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): O=C(COc1ccc(I)cc1)N[C@H]1CCOC1=O
InChIKey: UQSSLFUNQLJBTP-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 361.13, ALogP 1.1, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O
InChIKey: HDSOUZHTWYXHPF-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.24, ALogP 1.52, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O
InChIKey: MNNKJGNQTQFROC-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 280.24, ALogP 0.41, HBA 6, HBD 1, PSA 107.77, QED 0.48
Compound (SMILES): O=C(COc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O
InChIKey: BMGCHGSJQNDROH-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 280.24, ALogP 0.41, HBA 6, HBD 1, PSA 107.77, QED 0.48
Compound (SMILES): Cc1ccc(CCC(=O)N[C@H]2CCOC2=O)cc1
InChIKey: OARLVQSMNBPUPB-LBPRGKRZSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 247.29, ALogP 1.36, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Cc1cccc(CCC(=O)N[C@H]2CCOC2=O)c1
InChIKey: OKHIKWXIMYLGMA-LBPRGKRZSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 247.29, ALogP 1.36, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COCC(=O)Nc1cc(C(=O)O)cc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: ZWFLNZRPVMUXMZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.97, ALogP 6.54, HBA 4, HBD 2, PSA 84.86, QED 0.27
Compound (SMILES): O=C(O)c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)n1
InChIKey: XLGWJWCOXJBCSY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.88, ALogP 6.35, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): O=C(O)c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)n1
InChIKey: ATOQBKOTVGDYNI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.87, ALogP 6.49, HBA 3, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): O=C(O)c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2F)n1
InChIKey: AIEWYKTUZZEYGB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.86, ALogP 6.62, HBA 3, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSC(c1ccccc1)c1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: QIEUSINHLSOINW-FXHMIMKSSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 471.69, ALogP 5.69, HBA 4, HBD 3, PSA 66.4, QED 0.39
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSC(C)(C)c1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: XDDZUOCRGMSFNO-BEFAXECRSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 423.64, ALogP 4.84, HBA 4, HBD 3, PSA 66.4, QED 0.5
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CC[C@H]3OC=CC[C@]23C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O
InChIKey: SCHPGLGCBCJZKD-PNRNOZNXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated Kv1.3 potassium channel expressed in CHO cells by 86Rb efflux experiment
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 398.54, ALogP 5.5, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(c5ncc[nH]5)CC4)cc2)CC3)cc1
InChIKey: UOQDNQKPHRFEMD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 493.49, ALogP 4.91, HBA 5, HBD 1, PSA 76.04, QED 0.43
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(c5nccn5C)CC4)cc2)CC3)cc1
InChIKey: SMNJEVZJJDXSND-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 507.52, ALogP 4.92, HBA 6, HBD 0, PSA 65.18, QED 0.38
Compound (SMILES): CNC1(c2ccc(N3CCc4c(C(N)=O)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: SFOYKHCURNFZCD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 431.5, ALogP 2.39, HBA 6, HBD 2, PSA 102.48, QED 0.62
Compound (SMILES): CNC1(c2ccc(N3CCc4c(C#N)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
InChIKey: BBECZZOXFHVVRP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 413.48, ALogP 3.16, HBA 6, HBD 1, PSA 83.18, QED 0.69
Compound (SMILES): Cc1cc(-c2ccccc2)c2nc(N3CCN(C)CC3)cnc2c1
InChIKey: DYSOMJVQHUQQEB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.42, ALogP 3.36, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CN1CCN(c2cnc3cc(C#N)cc(-c4ccccc4)c3n2)CC1
InChIKey: QFSMJHDXUIAWGI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 329.41, ALogP 2.92, HBA 5, HBD 0, PSA 56.05, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)nc23)cc1OC
InChIKey: LYCUFKMALQREHL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.45, ALogP 4.08, HBA 6, HBD 0, PSA 50.72, QED 0.62
Compound (SMILES): CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4cccc(Cl)c4Cl)c3n2)CC1
InChIKey: HHAVQAFNNPOLLY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant his-tagged c-Met by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 441.28, ALogP 5.37, HBA 4, HBD 0, PSA 32.26, QED 0.54
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc3ncccc3c2)c2cc[nH]c2n1
InChIKey: CKDMLWHRLPFYKK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.63, ALogP 5.53, HBA 8, HBD 3, PSA 94.23, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc3ncccc23)c2cc[nH]c2n1
InChIKey: PEPOAPKYASCEKL-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 508.63, ALogP 5.53, HBA 8, HBD 3, PSA 94.23, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc3c2NCC3)c2cc[nH]c2n1
InChIKey: WQXINTAFZSVSHG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.64, ALogP 4.95, HBA 8, HBD 4, PSA 93.37, QED 0.28
Compound (SMILES): C=Cc1occc1[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: XNVZMIQGQHRIQL-OKIGDJELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.51, ALogP 3.64, HBA 8, HBD 0, PSA 109.11, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-KWMFLVSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1cccc(OC)c1
InChIKey: XCGCXCBWFPNYSI-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 517.65, ALogP 1.71, HBA 6, HBD 3, PSA 125.04, QED 0.35
Compound (SMILES): CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1
InChIKey: IKOPFHKAECNGQI-VQTJNVASSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 477.58, ALogP 1.29, HBA 6, HBD 3, PSA 128.95, QED 0.4
Compound (SMILES): CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1cccc(OC)c1
InChIKey: PUILPMKESPMMSZ-OFAXGOBFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 521.64, ALogP 0.68, HBA 7, HBD 4, PSA 145.27, QED 0.29
Compound (SMILES): CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1ccco1
InChIKey: JDVGPVUPVOHYRZ-YTQUADARSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 481.57, ALogP 0.27, HBA 7, HBD 4, PSA 149.18, QED 0.32
Compound (SMILES): COc1ccc2c(c1)[C@@H](CCNC(=O)C1CCC1)C[C@@H](c1ccccc1)C2
InChIKey: CHNMYFQAXCNAFN-SFTDATJTSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.5, ALogP 4.82, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)O)C[C@]21C
InChIKey: YXEJHRMHRUGJGC-JCFRPGQJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 410.42, ALogP 1.12, HBA 8, HBD 1, PSA 133.27, QED 0.54
Compound (SMILES): COc1cccc(S(=O)(=O)N(CC2CC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)n2)c1
InChIKey: KPJMFYHMIKOODN-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 523.66, ALogP 3.2, HBA 6, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): C=CCn1cc([N+](=O)[O-])s/c1=N\C(=O)C(C)(C)C
InChIKey: SPVZIILAYYBEDM-BENRWUELSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor expressed in Saccharomyces cerevisiae AH109 co-transfected with mouse CBP assessed as inhibition of rosiglitazone-induced LBD-CBP interaction by alpha-galactosidase based yeast two hybrid assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 269.33, ALogP 2.12, HBA 5, HBD 0, PSA 77.5, QED 0.48
Compound (SMILES): CC(C)CC(C(=O)N(C)C(Cc1ccccc1)C(=O)O)C(CSc1ccccc1)C(=O)NO
InChIKey: BLTVGRLFBAPWPF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 472.61, ALogP 3.72, HBA 5, HBD 3, PSA 106.94, QED 0.25
Compound (SMILES): O=C1NC(=O)C(c2ccc(-c3ccccc3)cc2)(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1
InChIKey: NJKTYSXXGARILV-UHFFFAOYSA-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 preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.5, ALogP 2.65, HBA 7, HBD 2, PSA 124.89, QED 0.32
Compound (SMILES): CC(=O)NCCOC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIKey: BJBCSGQLZQGGIQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 415.8, ALogP 4.16, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): O=C(O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIKey: DDTQLPXXNHLBAB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor expressed in Saccharomyces cerevisiae AH109 co-transfected with mouse CBP assessed as inhibition of rosiglitazone-induced LBD-CBP interaction by alpha-galactosidase based yeast two hybrid assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 330.69, ALogP 4.56, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: FRPJSHKMZHWJBE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CCCCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: UARMCWOWRLFTFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 240.31, ALogP 3.9, HBA 2, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): CCCC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: QIZPCEVRKTWHIE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 238.29, ALogP 3.7, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): CCCCc1cc2c(cn1)[nH]c1ccccc12
InChIKey: JRGOZUPASNAZDD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 224.31, ALogP 4.06, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(N2CCCCC2)nc(-n2nc(C)cc2C)n1
InChIKey: DHTULAQTJMSBAR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 314.39, ALogP 2.23, HBA 6, HBD 1, PSA 75.94, QED 0.94
Compound (SMILES): CC(=O)Nc1cc(N2CCCC2=O)nc(-n2nc(C)cc2C)n1
InChIKey: XKIKFDDSMFZYHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 314.35, ALogP 1.36, HBA 6, HBD 1, PSA 93.01, QED 0.92
Compound (SMILES): CC(=O)Nc1cc(N2CCOCC2)nc(-n2nc(C)cc2C)n1
InChIKey: UTOGKCKVWJBVAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 316.37, ALogP 1.07, HBA 7, HBD 1, PSA 85.17, QED 0.91
Compound (SMILES): CC(=O)Nc1cc(N2CCN(C)CC2)nc(-n2nc(C)cc2C)n1
InChIKey: WSJKENGAIRXRGV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1867 nM (pChEMBL 5.730000019073486)
Descriptors: MW 329.41, ALogP 0.99, HBA 7, HBD 1, PSA 79.18, QED 0.9
Compound (SMILES): CC(=O)Nc1cc(N2CCc3ccccc3C2)nc(-n2nc(C)cc2C)n1
InChIKey: BJIHXFIZELWLCM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 362.44, ALogP 2.8, HBA 6, HBD 1, PSA 75.94, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(N2CCCC2C)nc(-n2nc(C)cc2C)n1
InChIKey: FINGQUKKTRAYQK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 314.39, ALogP 2.23, HBA 6, HBD 1, PSA 75.94, QED 0.94
Compound (SMILES): COC[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: TYRZXHSNFSEFIW-CEFSSPBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.46, ALogP 1.68, HBA 8, HBD 0, PSA 105.2, QED 0.51
Compound (SMILES): CCOC[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: CQXGRDFAMBLQBY-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.49, ALogP 2.07, HBA 8, HBD 0, PSA 105.2, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](COC(C)=O)C[C@]21C
InChIKey: JLEWJCSGAOAYEV-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 438.47, ALogP 1.6, HBA 9, HBD 0, PSA 122.27, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccs3)C[C@]21C
InChIKey: BUZATHRTYONYQM-USEQWZDFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.55, ALogP 2.98, HBA 9, HBD 0, PSA 113.04, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC2CC2)S(=O)(=O)c2ccco2)n1
InChIKey: RDPICRVWPQBCDD-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 2.79, HBA 6, HBD 2, PSA 112.74, QED 0.43
Compound (SMILES): COc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)n2)C[C@@H](C)O)c1
InChIKey: YTKRGFMRMASRCH-RFLWCCGPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 527.64, ALogP 2.17, HBA 7, HBD 3, PSA 129.06, QED 0.33
Compound (SMILES): COc1cccc(S(=O)(=O)N(C[C@H](C)O)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)n2)c1
InChIKey: YTKRGFMRMASRCH-YMSRPXOMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 527.64, ALogP 2.17, HBA 7, HBD 3, PSA 129.06, QED 0.33
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c2ccco2)n1
InChIKey: VOETUZIOSGHNPS-YUXAGFNASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease Q7K mutant by FRET method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.58, ALogP 1.76, HBA 7, HBD 3, PSA 132.97, QED 0.38
Compound (SMILES): COc1cccc(C(CCNC(C)=O)c2ccc3ccccc3c2)c1
InChIKey: STRTVMNXHOJRMX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 333.43, ALogP 4.51, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2CC2Cc3ccccc3N2C1
InChIKey: UBSQZXKDXDODTC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.47, ALogP 3.27, HBA 4, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CC1Cn3c(c(CCNC(C)=O)c4cc(OC)ccc43)CN21
InChIKey: NNOZWXPTXGWATL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 405.5, ALogP 3.28, HBA 5, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): COc1ccc2[nH]c(CN3c4ccccc4CC3C)c(CCNC(C)=O)c2c1
InChIKey: NKXGGEZXAZMHFM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 377.49, ALogP 3.81, HBA 3, HBD 2, PSA 57.36, QED 0.69
Compound (SMILES): O=C(O)C(O)C(O)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: PHFSBARLASYIFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using U5A/U5B double-stranded DNA as substrate by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 272.21, ALogP -1.1, HBA 6, HBD 6, PSA 155.52, QED 0.37
Compound (SMILES): CCCC1CCN(c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)C1
InChIKey: BOLIEOARQUBCKA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 342.45, ALogP 2.86, HBA 6, HBD 1, PSA 75.94, QED 0.9
Compound (SMILES): COC(=O)[C@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: ATWJGPBKXBYQRH-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 358.4, ALogP 1.38, HBA 8, HBD 1, PSA 102.24, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: ATWJGPBKXBYQRH-ZDUSSCGKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 1.38, HBA 8, HBD 1, PSA 102.24, QED 0.82
Compound (SMILES): COCC1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: FGADYIBOWLXZLA-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 344.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.17, QED 0.89
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cnccn3)C[C@]21C
InChIKey: MXJDSXIGQPDISA-KEXDCPCXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 472.49, ALogP 1.71, HBA 10, HBD 0, PSA 138.82, QED 0.36