lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1[nH]cc(C(=O)NCc2ccc(F)cc2)c(=O)c1O
InChIKey: RDSJPXACTQFSEC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using pre-incubation and wash with Mg2+ cofactor by ELISA based microtiter plate integration assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 333.32, ALogP 0.85, HBA 4, HBD 3, PSA 102.5, QED 0.77
Compound (SMILES): COC(=O)c1[nH]cc(C(=O)NCc2ccc(F)cc2)c(=O)c1O
InChIKey: HJTLTRSQUNLHAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using pre-incubation and wash with Mg2+ cofactor by ELISA based microtiter plate integration assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 320.28, ALogP 0.94, HBA 5, HBD 3, PSA 108.49, QED 0.73
Compound (SMILES): O=C(O)c1[nH]cc(C(=O)NCc2ccc(F)cc2)c(=O)c1O
InChIKey: MNBWNMFAAQFCNB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using pre-incubation and wash with Mg2+ cofactor by ELISA based microtiter plate integration assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 306.25, ALogP 0.85, HBA 4, HBD 4, PSA 119.49, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C#N)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OC(=O)NCc3ccccc3)cc2)cc1
InChIKey: UNJUKEICOWKRIH-MGBGTMOVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 742.86, ALogP 6.67, HBA 10, HBD 1, PSA 142.93, QED 0.15
Compound (SMILES): COc1nn(-c2ccc(Oc3ccccc3)cc2)c(=O)o1
InChIKey: YAKCIFSNRAIAJM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 284.27, ALogP 2.63, HBA 6, HBD 0, PSA 66.49, QED 0.74
Compound (SMILES): COc1nn(-c2cccc(Oc3ccccc3)c2)c(=O)o1
InChIKey: MAWQNKAJQQKDTD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-AG as substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 284.27, ALogP 2.63, HBA 6, HBD 0, PSA 66.49, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)sc2Nc2cccnc2)n1
InChIKey: FCNGIALSHBEDQZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGlu5 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 325.4, ALogP 3.55, HBA 6, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): Cc1nc(C(=O)Nc2cccc(CO)n2)c(Nc2cccnc2)s1
InChIKey: RMBCFIFYALRQKK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGlu5 receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 341.4, ALogP 2.73, HBA 7, HBD 3, PSA 100.03, QED 0.66
Compound (SMILES): Cc1nc(C(=O)Nc2ccc(O)c(C)n2)c(Nc2cccnc2)s1
InChIKey: CJZPRDSADHCPJP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGlu5 receptor
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.4, ALogP 3.25, HBA 7, HBD 3, PSA 100.03, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)c2nc(C)sc2Nc2cccnc2)ccn1
InChIKey: XBOMZYPAUTYJQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGlu5 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 325.4, ALogP 3.55, HBA 6, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)c2nc(C)sc2Nc2cncnc2)ccn1
InChIKey: MQUBOVHAWNJYNE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGlu5 receptor
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 326.39, ALogP 2.94, HBA 7, HBD 2, PSA 92.69, QED 0.77
Compound (SMILES): Cc1nc(C(=O)Nc2ccc(F)cn2)c(Nc2cccnc2)s1
InChIKey: JPQIXGUAUXCORL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGlu5 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 329.36, ALogP 3.38, HBA 6, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): Cc1nc(C(=O)Nc2ccc(F)cn2)c(Nc2cncnc2)s1
InChIKey: SMXXSFKEFCYSEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGlu5 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 330.35, ALogP 2.77, HBA 7, HBD 2, PSA 92.69, QED 0.76
Compound (SMILES): Cc1ncccc1Oc1ncnc(O[C@H]2[C@@H]3COC[C@H]2CN(C(=O)OC(C)C)C3)c1C
InChIKey: RDCVTCCVZBQMNZ-IZZQQSIFSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.49, ALogP 3.15, HBA 8, HBD 0, PSA 95.9, QED 0.72
Compound (SMILES): Cc1ccccc1Nc1nc2ccc(-c3cc(C)c(O)c(C)c3)cn2n1
InChIKey: CYMPDYIXOHNZGG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 344.42, ALogP 4.77, HBA 5, HBD 2, PSA 62.45, QED 0.56
Compound (SMILES): CNc1nc(Nc2ccccc2)ncc1Cl
InChIKey: IJRGXRBCVBGGOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 234.69, ALogP 2.92, HBA 4, HBD 2, PSA 49.84, QED 0.86
Compound (SMILES): CNc1nc(Nc2ccccc2C)ncc1Cl
InChIKey: RPZCYZBODRXSDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 248.72, ALogP 3.22, HBA 4, HBD 2, PSA 49.84, QED 0.88
Compound (SMILES): CNc1nc(Nc2ccccc2OC)ncc1Cl
InChIKey: AGIGZRMODPEFNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 264.72, ALogP 2.92, HBA 5, HBD 2, PSA 59.07, QED 0.89
Compound (SMILES): CNc1nc(Nc2ccccc2Br)ncc1Cl
InChIKey: BDPAGGPRSHCHGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 313.59, ALogP 3.68, HBA 4, HBD 2, PSA 49.84, QED 0.91
Compound (SMILES): CNc1nc(Nc2ccccc2OC(F)F)ncc1Cl
InChIKey: BFPOUUNMLVVJLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 300.7, ALogP 3.52, HBA 5, HBD 2, PSA 59.07, QED 0.88
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2C)ncc1Cl
InChIKey: QUNPHSMWVSWDRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 361.83, ALogP 2.7, HBA 6, HBD 2, PSA 79.38, QED 0.87
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2Br)ncc1Cl
InChIKey: NEUJQPMKQRSGQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 426.7, ALogP 3.15, HBA 6, HBD 2, PSA 79.38, QED 0.78
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Br
InChIKey: CSRXXMNHPVLQFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.28, ALogP 2.51, HBA 7, HBD 2, PSA 88.61, QED 0.77
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1F
InChIKey: KRGRTZALKQUTRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 361.38, ALogP 1.88, HBA 7, HBD 2, PSA 88.61, QED 0.84
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: ONQYZCIVDNVJRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 411.38, ALogP 2.76, HBA 7, HBD 2, PSA 88.61, QED 0.78
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C#N
InChIKey: LYEWAGXEEPXHOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 368.4, ALogP 1.61, HBA 8, HBD 2, PSA 112.4, QED 0.82
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4ccccc4)nn3c2)cc(C)c1C
InChIKey: MOXBIRDHNDMBQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 328.42, ALogP 5.07, HBA 4, HBD 1, PSA 42.22, QED 0.57
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: AMQCBROKDRYSQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 347.81, ALogP 2.39, HBA 6, HBD 2, PSA 79.38, QED 0.88
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCC(CN)CC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: HRGGUWIIWMDFFV-WKQVHSPNSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human KLK1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1046.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCC(N)CC1)NC(=O)Cc1ccccc1)C(N)=O
InChIKey: ZIRFNYRYJIRNHK-IMPXWGQXSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human KLK1
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 546.67, ALogP -1.67, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): CC(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: FBKKZPZMTPZFKT-IUCALIBESA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human KLK1 using Pro-Phe-Arg-MCA as substrate for 2 mins by spectrophotometric analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 820.99, ALogP 0.43, HBA 9, HBD 8, PSA 272.22, QED 0.07
Compound (SMILES): CN1c2ccccc2CN2CCc3c([nH]c4ccccc34)C21
InChIKey: NRPJNCRKRUUPEY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 289.38, ALogP 3.67, HBA 2, HBD 1, PSA 22.27, QED 0.68
Compound (SMILES): COc1cccc2c1C(=O)N1CCc3c([nH]c4ccccc34)C1N2C
InChIKey: AVLFPUHBJIXSIY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 (535-860 residues) expressed in Escherichia coli BL21 incubated for 15 mins using [3H]-cGMP as substrate by liquid scintillation counting method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 333.39, ALogP 3.32, HBA 3, HBD 1, PSA 48.57, QED 0.74
Compound (SMILES): CN1c2ccc(O)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: HJMRPVURQRIKJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 3.02, HBA 3, HBD 2, PSA 59.57, QED 0.67
Compound (SMILES): CN1c2cccc(O)c2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: BKYCMCVWWVNOOP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 (535-860 residues) expressed in Escherichia coli BL21 incubated for 15 mins using [3H]-cGMP as substrate by liquid scintillation counting method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 319.36, ALogP 3.02, HBA 3, HBD 2, PSA 59.57, QED 0.67
Compound (SMILES): C=C1c2ccc(-c3ccc(C(=O)O)cc3)cc2C(=O)N(C)c2ccc(CC)cc21
InChIKey: JVGCIYMMOVAJFX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 383.45, ALogP 5.27, HBA 2, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): C=C1c2ccc(-c3cccc(CC(=O)O)c3)cc2C(=O)N(C)c2ccc(CC)cc21
InChIKey: XUCFBCPZTLKOBX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 397.47, ALogP 5.19, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): C=C1c2ccc(-c3ccc(CC(=O)O)cc3)cc2C(=O)N(C)c2ccc(CC)cc21
InChIKey: CHDXIUFTJYWUOY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 397.47, ALogP 5.19, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: ITNOYRFWEHJMOH-YRLJJAFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-induced smooth muscle contraction after 3 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 569.66, ALogP 0.82, HBA 6, HBD 5, PSA 153.86, QED 0.28
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: ITNOYRFWEHJMOH-IEYMSYQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-induced smooth muscle contraction after 3 mins
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 569.66, ALogP 0.82, HBA 6, HBD 5, PSA 153.86, QED 0.28
Compound (SMILES): Br.N[C@H]1C[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: OFMRRGXTRGRVSO-YRLJJAFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor transfected in human HN9.10 cells after 3 hrs by liquid scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 587.68, ALogP 0.73, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Br.N[C@H]1C[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: OFMRRGXTRGRVSO-ZYJRZPESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor transfected in human HN9.10 cells after 3 hrs by liquid scintillation counter
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 587.68, ALogP 0.73, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Br.N[C@H]1C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: OFMRRGXTRGRVSO-IEYMSYQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor transfected in human HN9.10 cells after 3 hrs by liquid scintillation counter
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 587.68, ALogP 0.73, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Br.NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SVFJEQPYYYYTQB-YRLJJAFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor transfected in human HN9.10 cells after 3 hrs by liquid scintillation counter
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 586.69, ALogP 0.13, HBA 7, HBD 6, PSA 193.87, QED 0.17
Compound (SMILES): Br.NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SVFJEQPYYYYTQB-IEYMSYQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor transfected in human HN9.10 cells after 3 hrs by liquid scintillation counter
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 586.69, ALogP 0.13, HBA 7, HBD 6, PSA 193.87, QED 0.17
Compound (SMILES): Br.NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SVFJEQPYYYYTQB-ZYJRZPESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of electrically-induced smooth muscle contraction after 3 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 586.69, ALogP 0.13, HBA 7, HBD 6, PSA 193.87, QED 0.17
Compound (SMILES): COC(=O)c1ccc(Nc2ccc(OC)c3ccccc23)cc1
InChIKey: RNTGPFABCYWCIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to His6-tagged recombinant HIV1 Integrase assessed as inhibition of protein interaction with 3xFLAG-tagged LEDGF/p75 preincubated for 30 mins followed by 3xFLAG-tagged LEDGF/p75 addition measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 307.35, ALogP 4.38, HBA 4, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): COc1ccc(I)cc1Nc1ccc(OC)c2ccccc12
InChIKey: IXTLBSPWAFUCON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to His6-tagged recombinant HIV1 Integrase assessed as inhibition of protein interaction with 3xFLAG-tagged LEDGF/p75 preincubated for 30 mins followed by 3xFLAG-tagged LEDGF/p75 addition measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 28930 nM (pChEMBL 4.539999961853027)
Descriptors: MW 405.24, ALogP 5.21, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): O=C(O)c1ccc(Nc2ccc3ccccc3c2O)cc1
InChIKey: BREQIQSYWKBZPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to His6-tagged recombinant HIV1 Integrase assessed as inhibition of protein interaction with 3xFLAG-tagged LEDGF/p75 preincubated for 30 mins followed by 3xFLAG-tagged LEDGF/p75 addition measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 70070 nM (pChEMBL 4.150000095367432)
Descriptors: MW 279.3, ALogP 3.99, HBA 3, HBD 3, PSA 69.56, QED 0.63
Compound (SMILES): COc1ccc2ccccc2c1Nc1c(OC)ccc2ccccc12
InChIKey: WXPPKURNJIRJMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to His6-tagged recombinant HIV1 Integrase assessed as inhibition of protein interaction with 3xFLAG-tagged LEDGF/p75 preincubated for 30 mins followed by 3xFLAG-tagged LEDGF/p75 addition measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 13760 nM (pChEMBL 4.860000133514404)
Descriptors: MW 329.4, ALogP 5.75, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): Cc1c(-c2nc3ccccc3c(=O)o2)cccc1[N+](=O)[O-]
InChIKey: FWJDZXOAIVSVDO-UHFFFAOYSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of KLK3
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 282.26, ALogP 3.07, HBA 5, HBD 0, PSA 86.24, QED 0.53
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3cccnc3)nc2C)cc1OC
InChIKey: REENFULSDJZUJZ-UHFFFAOYSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of KLK3
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 324.34, ALogP 2.35, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIKey: BVRWWHKWGPOKPN-NXOPMQQOSA-N
Target: Kallikrein-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20151
Assay: Inhibition of human KLK2 after 1 hr by phage-display based Immunofluorometric Assay
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1191.41
Compound (SMILES): CCCCCCNC(=O)c1nc(-c2cccc3ccccc23)sc1Cc1ccc(OP(=O)(O)O)cc1
InChIKey: GYHPLHGIZHRRNL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in v-Src transformed mouse NIH/3T3 cells overexpressing human EGFR assessed as suppression of STAT3-DNA interaction in nucleus after 30 mins by EMSA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 524.58, ALogP 6.34, HBA 5, HBD 3, PSA 108.75, QED 0.16
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: MQJLFZGKJALFIA-XVNBXDOJSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-mediated STAT3 phosphorylation in human HepG2 cells preincubated for 1 hr prior to IL6 challenge measured after 30 mins by immunoblot analysis
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 310.31, ALogP 3.05, HBA 4, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCc3ccc(C(=O)OC)cc3)c(C)c2oc1=O
InChIKey: YZZXZCPEYWQJIZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-mediated STAT3 phosphorylation in human HepG2 cells preincubated for 1 hr prior to IL6 challenge measured after 30 mins by immunoblot analysis
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 410.42, ALogP 3.49, HBA 7, HBD 0, PSA 92.04, QED 0.45
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc([N+](=O)[O-])cc21
InChIKey: CWBGTRWGHOYBSM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 280.28, ALogP 3.25, HBA 3, HBD 0, PSA 63.45, QED 0.59
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(N)cc21
InChIKey: GLKYAQGIJQCRPH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 250.3, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.73
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(O)cc21
InChIKey: VGQGXKVPVNOLEN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 251.28, ALogP 3.04, HBA 2, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(CO)cc21
InChIKey: OXRCUCWHMWYTJK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.31, ALogP 2.83, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(C(=O)O)cc21
InChIKey: WFEXZKAPAGWJSP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 279.3, ALogP 3.04, HBA 2, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(C(C)=O)cc21
InChIKey: XLPHZTCBPKMHIB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 277.32, ALogP 3.54, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): Cn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: VLQGBUMFAWREQH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivational antagonist activity at human LXRalpha transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 375.27, ALogP 4, HBA 3, HBD 1, PSA 42.23, QED 0.52
Compound (SMILES): CN1C(=O)c2ccccc2Oc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: ZBGOKZJTMPLHNL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational agonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as luciferase activity after 16 hrs by reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 391.27, ALogP 4.38, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): CN1C(=O)c2ccccc2CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: PCNFJMCIOJDDMB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational agonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as luciferase activity after 16 hrs by reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 403.32, ALogP 4.37, HBA 2, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: KHGLCRLWTRDGEJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational agonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as luciferase activity after 16 hrs by reporter gene assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.31, ALogP 4.65, HBA 2, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccccc21
InChIKey: CZQFCTUZSYAAGX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.29, ALogP 3.34, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(C)cc21
InChIKey: XAUVXJYDZFIUQS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 3.65, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(CC)cc21
InChIKey: BGVIGGHVNBLYIS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.34, ALogP 3.9, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(CCCCCC)cc21
InChIKey: IAVVWWBAVCVMLO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 5.46, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(CCCCCCCCCCCC)cc21
InChIKey: CVBOKWXYUANEIV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.61, ALogP 7.8, HBA 1, HBD 0, PSA 20.31, QED 0.35
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(C(C)C)cc21
InChIKey: RUOLLTVTQPJIRV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.37, ALogP 4.46, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): C=C1c2ccccc2C(=O)N(C)c2ccc(C(C)(C)C)cc21
InChIKey: NNOHGGBPJHNYNA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.39, ALogP 4.64, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): C=C1c2ccc(-c3cccc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(CC)cc21
InChIKey: QQYRQGGQEDJICW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivational antagonist activity at human LXRbeta transfected in HEK293 cells expressing CMX-Gal4N assessed as inhibition of T1317-induced luciferase activity after 16 hrs by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.45, ALogP 5.27, HBA 2, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: KSCBFWORETXFLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by ATP bioluminescence assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.58, ALogP 6.01, HBA 5, HBD 0, PSA 41.49, QED 0.37
Compound (SMILES): Cc1c(-c2ccccn2)nc2cccc(F)c2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: DGFXYIJFVKAPMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 468.58, ALogP 6.01, HBA 5, HBD 0, PSA 41.49, QED 0.37
Compound (SMILES): Cc1c(-c2cccnc2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: IGGNGGDYLDZKTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human B cells assessed as inhibition of anti-IgM/CD40L-induced proliferation after 72 hrs by [3H]thymidine incorporation assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 468.58, ALogP 6.01, HBA 5, HBD 0, PSA 41.49, QED 0.37
Compound (SMILES): Cc1nc2ccccc2c(N2CC3(CCOCC3)c3ccc(N4CCOCC4)cc32)c1C
InChIKey: RGAVJFDTYUBJAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 429.56, ALogP 4.89, HBA 5, HBD 0, PSA 37.83, QED 0.58
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccccc2c1N1CC2(CCOCC2)c2ccc(N3CCOCC3)cc21
InChIKey: OUANTMXZBCCPJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 91.28 nM (pChEMBL 7.039999961853027)
Descriptors: MW 491.64, ALogP 6.25, HBA 5, HBD 0, PSA 37.83, QED 0.34
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ccc(N3CCOCC3)cc21
InChIKey: BREVOGJQDCKZGE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 510.61, ALogP 5.78, HBA 6, HBD 0, PSA 50.72, QED 0.35
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CS(=O)(=O)C2)c2ccc(N3CCOCC3)cc21
InChIKey: DYLIFUUUVWZNRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 530.63, ALogP 4.4, HBA 7, HBD 0, PSA 75.63, QED 0.39
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(CO)(CO)c2ccc(N3CCOCC3)cc21
InChIKey: GHDPSZSZAZSGTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 500.57, ALogP 3.96, HBA 7, HBD 2, PSA 81.95, QED 0.43
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(-c3ccncc3)cc21
InChIKey: QZMZREOJMMPRPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 460.56, ALogP 7.24, HBA 4, HBD 0, PSA 41.91, QED 0.28
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(-c3ccnc(N)n3)cc21
InChIKey: KGXLVFJRLHEYIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by ATP bioluminescence assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 476.56, ALogP 6.21, HBA 6, HBD 1, PSA 80.82, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc3c(c2)N(c2c(C)c(-c4ccccn4)nc4cc(F)ccc24)CC3(C)C)nc(N)n1
InChIKey: QYVBQWFPPJZFHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 490.59, ALogP 6.52, HBA 6, HBD 1, PSA 80.82, QED 0.31
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIKey: SDIGQYAPYHZBDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by ATP bioluminescence assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 469.56, ALogP 5.41, HBA 6, HBD 0, PSA 54.38, QED 0.4
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3ccnc(N)n3)cc21
InChIKey: IHXYNQCIZAQJGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.55, ALogP 5.61, HBA 7, HBD 1, PSA 93.71, QED 0.36
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: JZYCUVQYCHLFBL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 9.877 nM (pChEMBL 8.010000228881836)
Descriptors: MW 511.6, ALogP 5.18, HBA 7, HBD 0, PSA 63.61, QED 0.38
Compound (SMILES): Cc1nc2ccccc2c(N2CC(C)(C)c3ccc(N4CCOCC4)cc32)c1C
InChIKey: DUESCAIUUFXQAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by ATP bioluminescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 387.53, ALogP 5.12, HBA 4, HBD 0, PSA 28.6, QED 0.61
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(N2CC(C)(C)c3ccc(N4CCOCC4)cc32)c1C
InChIKey: ZZMRFZSHBPPAOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human B cells assessed as inhibition of anti-IgM/CD40L-induced proliferation after 72 hrs by [3H]thymidine incorporation assay
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.97, ALogP 5.77, HBA 4, HBD 0, PSA 28.6, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: ACWBFWBJDDHSBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 85.36 nM (pChEMBL 7.070000171661377)
Descriptors: MW 449.6, ALogP 6.48, HBA 4, HBD 0, PSA 28.6, QED 0.36
Compound (SMILES): Cc1c(-c2ccccc2F)nc2ccccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: RJSOFWOUKFPVLW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human B cells assessed as inhibition of anti-IgM/CD40L-induced proliferation after 72 hrs by [3H]thymidine incorporation assay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 467.59, ALogP 6.62, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): CN(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIKey: SUPBDTZKRDSWGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 533.68, ALogP 2.59, HBA 11, HBD 1, PSA 100.6, QED 0.4
Compound (SMILES): Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(N4CCOCC4)nc4ccccc43)nc21
InChIKey: OPUFPYCKVQZHOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 575.72, ALogP 2.36, HBA 12, HBD 1, PSA 109.83, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(S(C)(=O)=O)CC3)n(C)c2n1
InChIKey: ZNSBCWQNPXMYDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 539.67, ALogP 1.18, HBA 11, HBD 0, PSA 114.51, QED 0.36
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(C(C)(C)C(N)=O)CC3)n(C)c2n1
InChIKey: HHEZTSWNWDNXKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.68, ALogP 1.48, HBA 11, HBD 1, PSA 123.46, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(C(C)(C)C)CC3)n(C)c2n1
InChIKey: HGGYKZNYJJOEKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 517.68, ALogP 3.02, HBA 10, HBD 0, PSA 80.37, QED 0.4
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3C[C@@H]4C[C@H]3CN4C3COC3)n(C)c2n1
InChIKey: OGJOUNGHPKPYKJ-OALUTQOASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.65, ALogP 1.76, HBA 11, HBD 0, PSA 89.6, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(C4CCOCC4)C3)n(C)c2n1
InChIKey: FUKXEHFNLZECLC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.65, ALogP 2.96, HBA 10, HBD 0, PSA 86.36, QED 0.39
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)[nH]c2n1
InChIKey: WEZQILVZKONHBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta in Ri-1 cells assessed as inhibition AKt phosphorylation incubated for 30 mins by sandwich immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.64, ALogP 3.07, HBA 9, HBD 2, PSA 108.22, QED 0.41
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIKey: BHXSZKLTWORWNB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 518.67, ALogP 3.08, HBA 10, HBD 1, PSA 97.36, QED 0.42