lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(CC3CCCC3)CC2)CC1
InChIKey: SCQHXMIMWDQIRJ-HCGLCNNCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Displacement of tracer K-5 from MERTK (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: EC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 484.09, ALogP 5.96, HBA 6, HBD 3, PSA 73.31, QED 0.45
Compound (SMILES): COc1ccc(-c2csc(C(=O)NOCCCCCC(=O)NO)n2)cc1
InChIKey: LAFLKLWIJPLLQL-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant Human HDAC3/NCOR2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.44, ALogP 2.55, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): CC[C@@H](c1cc(-c2ccc(N)nc2F)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: NAHSFBAVSUSKTK-NRFANRHFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using PyroGlu-Phe-Lys-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.97, ALogP 4.33, HBA 10, HBD 1, PSA 126.63, QED 0.31
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-KQRZERNSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of CDK14/Cyclin Y (unknown origin)
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): OC[C@H]1O[C@@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1O
InChIKey: QNDGYTOTVBWFDU-WRNCNIFXSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to C-terminal human Gal-9 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 549.78, ALogP 2.81, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1
InChIKey: OZLCRDYVYLXTPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 254.47 nM (pChEMBL 6.590000152587891)
Descriptors: MW 376.4, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: PPLKLWMLYWFKLF-QFIPXVFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 535.59, ALogP 6.4, HBA 5, HBD 1, PSA 70.87, QED 0.3
Compound (SMILES): Cc1cc(C#N)nc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: BKWFUBOAGSECHA-NWDGAFQWSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IL-6 induced STAT1 phosphorylation in human whole blood preincubated with compound for 30 mins followed by IL-6 induction and measured after 30 mins
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 397.39, ALogP 2.75, HBA 7, HBD 1, PSA 99.73, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(C(=O)Nc3cccc(OC)c3)c3ccccc32)c1
InChIKey: OUIIWSBYPHAYQP-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46721
Assay: Inhibition of OATP1A2 (unknown origin) transfected in human A-431 cells assessed as inhibition of SR101 uptake preincubated for 5 mins followed by SR101 addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: BDCYNMOBTJPEHV-GXSJLCMTSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of CD38 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.29, ALogP 1.82, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(CC3CCCC3)CC2)CC1
InChIKey: SCQHXMIMWDQIRJ-HCGLCNNCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Displacement of tracer K-5 from AXL (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.09, ALogP 5.96, HBA 6, HBD 3, PSA 73.31, QED 0.45
Compound (SMILES): COc1ccc(-c2csc(C(=O)NOCCCCCC(=O)NO)n2)cc1
InChIKey: LAFLKLWIJPLLQL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 using Boc-Lys(trifluoroacetyl)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 379.44, ALogP 2.55, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): CC[C@@H](c1cc(-c2ccc(N)nc2F)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: NAHSFBAVSUSKTK-NRFANRHFSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA (unknown origin) using H-D-Ile-Pro-Arg-pNA-2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 532.97, ALogP 4.33, HBA 10, HBD 1, PSA 126.63, QED 0.31
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-KQRZERNSSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Inhibition of PRKD3 (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): OC[C@H]1O[C@@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1O
InChIKey: QNDGYTOTVBWFDU-WRNCNIFXSA-N
Target: Galectin-1 (SINGLE PROTEIN), Mus musculus
UniProt: P16045
Assay: Binding affinity to mouse Gal-1 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 549.78, ALogP 2.81, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1
InChIKey: OZLCRDYVYLXTPY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 132.01 nM (pChEMBL 6.880000114440918)
Descriptors: MW 376.4, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: PPLKLWMLYWFKLF-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 535.59, ALogP 6.4, HBA 5, HBD 1, PSA 70.87, QED 0.3
Compound (SMILES): Cc1cc(C#N)nc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: BKWFUBOAGSECHA-NWDGAFQWSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of IFN-alpha induced STAT1 phosphorylation in human whole blood preincubated with compound for 30 mins followed by IFN-alpha induction and measured after 30 mins
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 397.39, ALogP 2.75, HBA 7, HBD 1, PSA 99.73, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(C(=O)Nc3cccc(OC)c3)c3ccccc32)c1
InChIKey: OUIIWSBYPHAYQP-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: BDCYNMOBTJPEHV-GXSJLCMTSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q10588
Assay: Inhibition of CD157 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.29, ALogP 1.82, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-KQRZERNSSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/CyclinD1 (unknown origin)
Measurement: IC50 = 146.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): OC[C@H]1O[C@@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1O
InChIKey: QNDGYTOTVBWFDU-WRNCNIFXSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Binding affinity to mouse Gal-3 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 549.78, ALogP 2.81, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1
InChIKey: OZLCRDYVYLXTPY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using luciferin-PPXE as substrate preincubated for 5 mins followed by NADPH addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 22780 nM (pChEMBL 4.639999866485596)
Descriptors: MW 376.4, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: PPLKLWMLYWFKLF-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 535.59, ALogP 6.4, HBA 5, HBD 1, PSA 70.87, QED 0.3
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(C(=O)Nc3cccc(OC)c3)c3ccccc32)c1
InChIKey: OUIIWSBYPHAYQP-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: BDCYNMOBTJPEHV-GXSJLCMTSA-N
Target: Nicotinamide/nicotinic acid mononucleotide adenylyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAN9
Assay: Inhibition of NMNAT1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.29, ALogP 1.82, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-KQRZERNSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: CDK18/Cyclin Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of CDK18/Cyclin Y (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1
InChIKey: OZLCRDYVYLXTPY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using luciferin-H as substrate preincubated for 5 mins followed by NADPH addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.4, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(C(=O)Nc3cccc(OC)c3)c3ccccc32)c1
InChIKey: OUIIWSBYPHAYQP-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of OATP2B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of pyranine uptake preincubated for 5 mins followed by pyranine addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-KQRZERNSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to AM2 complex of CLR/RAMP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin)
Measurement: IC50 = 368.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1
InChIKey: OZLCRDYVYLXTPY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using luciferin-ME-EG as substrate preincubated for 5 mins followed by NADPH addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.4, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(C(=O)Nc3cccc(OC)c3)c3ccccc32)c1
InChIKey: OUIIWSBYPHAYQP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of OCT2 (unknown origin) expressed in HEK293 cells assessed as inhibition of ASP+ uptake incubated for 5 mins by fluorescence based analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-KQRZERNSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at AMY1R complex of CLR/RAMP1 (unknown origin) by cAMP assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of Erk5 (unknown origin)
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1
InChIKey: OZLCRDYVYLXTPY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using luciferin-ME as substrate preincubated for 5 mins followed by NADPH addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.4, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(C(=O)Nc3cccc(OC)c3)c3ccccc32)c1
InChIKey: OUIIWSBYPHAYQP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of ABCB1-mediated multidrug resistance in human A2780 ADR cells assessed as increase in doxorubicin-mediated cytotoxicity incubated for 72 hrs in presence of doxorubicin by MTT assay
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-KQRZERNSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Inhibition of HIPK4 (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1
InChIKey: OZLCRDYVYLXTPY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using luciferin-H-EG as substrate preincubated for 5 mins followed by NADPH addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 15530 nM (pChEMBL 4.809999942779541)
Descriptors: MW 376.4, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)Cn2nc(C(=O)Nc3cccc(OC)c3)c3ccccc32)c1
InChIKey: OUIIWSBYPHAYQP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Reversal of ABCC1-mediated multidrug resistance in human NCI-H69AR cells assessed as increase in doxorubicin-mediated cytotoxicity incubated for 72 hrs in presence of doxorubicin by MTT assay
Measurement: EC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-KQRZERNSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin)
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1
InChIKey: OZLCRDYVYLXTPY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.4, ALogP 2.83, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-KQRZERNSSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Inhibition of UGT1A1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PRKD1 (unknown origin)
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PRKD2 (unknown origin)
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of TAOK1 (unknown origin)
Measurement: IC50 = 546.1 nM (pChEMBL 6.260000228881836)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin)
Measurement: IC50 = 291.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCCCNc4ncc5c(C)cc(=O)n(C6CCCC6)c5n4)cc3)nc2c1
InChIKey: KCCSNQPSNMVXNI-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 21.43 nM (pChEMBL 7.670000076293945)
Descriptors: MW 623.71, ALogP 4.76, HBA 10, HBD 3, PSA 153.12, QED 0.18
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Binding affinity to CDK7/CyclinH (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc3ccccc23)s1)C(=O)O
InChIKey: OLCPSPZEGJIKKI-CQSZACIVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 340.4, ALogP 2.71, HBA 4, HBD 3, PSA 92.42, QED 0.67
Compound (SMILES): Cn1cc(F)c(N2CC(C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN([C@H]5CCCNC5=O)C4)c3F)C2=O)n1
InChIKey: DKHHLLUCZMEUED-JDEXWRGDSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 574.01, ALogP 3.23, HBA 7, HBD 2, PSA 95.39, QED 0.49
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)O)c1ccc(Cl)cc1
InChIKey: BPUWZRYIEYIEMX-NEWJYFPISA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 500.04, ALogP 3.72, HBA 4, HBD 4, PSA 107.53, QED 0.4
Compound (SMILES): CP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CC[C@@H](C1)NCCOCCNC2=O
InChIKey: XVGLHLXYJSENET-GJZGRUSLSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Binding affinity to CDK7/CyclinH (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 550.52, ALogP 3.57, HBA 7, HBD 4, PSA 121.03, QED 0.27
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)C1CCN([C@H](C(=O)O)c2ccccc2)CC1
InChIKey: QKILNLBPJAYAMH-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 436.56, ALogP 3.03, HBA 5, HBD 3, PSA 94.56, QED 0.55
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)cc2c2c1COC2
InChIKey: VLATUPQLJRWQGW-LJQANCHMSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 444.41, ALogP 3.47, HBA 6, HBD 1, PSA 90.57, QED 0.65
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc2c(c(N3CCOCC3c3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)n1)CCC2
InChIKey: KAGKTAIROTXTRW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 118.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 605.67, ALogP 6.35, HBA 9, HBD 0, PSA 91.08, QED 0.24
Compound (SMILES): O=C(N[C@@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-MOSBNWHCSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): CCCNNC(=O)CCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: GZWSDASEAKPFPR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction assessed as inhibition rate at 1 uM by HTRF assay relative to control
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 474.65, ALogP 5.41, HBA 5, HBD 3, PSA 75.28, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CC(N(C)C)C1
InChIKey: QIUYUGLREYNZCG-MCZWQBSQSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 151.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 592.75, ALogP 4.97, HBA 7, HBD 3, PSA 116.63, QED 0.28
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCC(CCNc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: RJPLTANLNLUKFN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 663.78, ALogP 5.49, HBA 10, HBD 2, PSA 144.33, QED 0.21
Compound (SMILES): C=CC[C@H](NC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)c(O)c2OC(C)C)cc1
InChIKey: GOBXFVIKNYPEAP-BHVANESWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 794.82, ALogP 6.82, HBA 9, HBD 7, PSA 236.05, QED 0.05
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIKey: PPPWRWPWPVDVQS-FQEVSTJZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 520.9, ALogP 4.11, HBA 5, HBD 4, PSA 120.42, QED 0.37
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(S(C)(=O)=O)c4)n3)cc21
InChIKey: YTOJWSXRLGOHTQ-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 422.51, ALogP 3.31, HBA 6, HBD 2, PSA 101.05, QED 0.67
Compound (SMILES): COc1cncc(-c2cn([C@H](C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c1
InChIKey: BLQHZTVKQVIIIR-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.59, ALogP 2.94, HBA 9, HBD 1, PSA 90.1, QED 0.55
Compound (SMILES): CN(C)C(=O)c1nn2c(c1Cl)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC(c4csc(N)c4C#N)C3)c1C#N)CCC2
InChIKey: XIAMEVUKLHFZSA-KKIUXKEOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 90 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 680.21, ALogP 3.38, HBA 13, HBD 1, PSA 156.46, QED 0.39
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOCC2c2ccc(-n3nc(C(F)(F)F)cc3C)cc2)c2occc2n1
InChIKey: JFJGUFRLVSYRRU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 212.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 577.57, ALogP 5.66, HBA 10, HBD 0, PSA 104.22, QED 0.25
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCOCCOCCOCCOCCOCCNCc3cccc(Nc4nnc(-c5ccccc5)o4)c3)c2)o1
InChIKey: SJTMDMCKJBYQQH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 869.04, ALogP 8.21, HBA 15, HBD 4, PSA 172.11, QED 0.03
Compound (SMILES): Cl.OCCNC1c2ccccc2CCc2ccccc21
InChIKey: KHVVJXDDCYKRRK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human GluN1/GluN2A receptor expressed in HEK293 cells assessed as inhibition of L-glutamate induced response at -60 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 253.35, ALogP 2.46, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): COc1ccc(-c2cn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)cn1
InChIKey: AUWGBUPPTQWBMH-BDPMCISCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.59, ALogP 2.94, HBA 9, HBD 1, PSA 90.1, QED 0.55
Compound (SMILES): Cc1cc(N2CC3CCCCC3C2)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: JMPXMWCNTKKTEO-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.55, ALogP 4.87, HBA 4, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CC(C)c1csc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)n1
InChIKey: HRQYEIDDBHBXFV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.48, ALogP 3.33, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): CC(=O)Nc1nc(OC(C)c2ccc(F)cc2)ccc1N
InChIKey: KVLWTDGWZWMYIZ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 18880 nM (pChEMBL 4.71999979019165)
Descriptors: MW 289.31, ALogP 2.9, HBA 4, HBD 2, PSA 77.24, QED 0.91
Compound (SMILES): CC(C)[C@H]1C2=C(Oc3cc4c(c(O)c31)[C@@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-RTBURBONSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1ccc(-c2ccnc(C(=O)NC3CC3)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YCBYBKQBCKWQDB-VWLOTQADSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 603.04, ALogP 5.87, HBA 5, HBD 3, PSA 109.42, QED 0.28
Compound (SMILES): CCOC(=O)CNc1ccnc(Nc2ccc(OC)cc2)n1
InChIKey: PMKHGVGDBWKQTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 302.33, ALogP 2.2, HBA 7, HBD 2, PSA 85.37, QED 0.76
Compound (SMILES): COCCOc1cccc(C(CC(=O)O)CN2CC(OCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: VZJRZLLZONWPSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 455.56, ALogP 2.92, HBA 7, HBD 2, PSA 93.15, QED 0.47
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)cc21
InChIKey: PHHHURPMPCTKCD-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 436.54, ALogP 3.45, HBA 6, HBD 2, PSA 101.05, QED 0.64
Compound (SMILES): Cl.O=C1c2cc(cnc2NCc2ccc(O)cc2)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCCN1[C@H]1CC[C@]2(CCCN2)CC1
InChIKey: QGGDOGRPLXVXRL-MLUFQSGDSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 711.31, ALogP 6.11, HBA 10, HBD 4, PSA 147.46, QED 0.25
Compound (SMILES): Oc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CNC2
InChIKey: PGASWFPTJYZDPF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 4.33, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(Cl)cc2c1
InChIKey: JWMMDOQBUUGVSI-CYBMUJFWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 486.89, ALogP 5.08, HBA 6, HBD 1, PSA 97.89, QED 0.42
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCCCCO)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: DAASBTWOHWEFFH-PLQXJYEYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 732.95, ALogP 8.64, HBA 9, HBD 1, PSA 133.27, QED 0.13
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCOCCOCCOCCNCc3cccc(Nc4nnc(-c5cccc(-c6ccccc6)c5C)o4)c3)c2)o1
InChIKey: BGKFGIGLQXBUQK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 871.05, ALogP 10.15, HBA 13, HBD 4, PSA 153.65, QED 0.04
Compound (SMILES): CC1=CCC2CC1C(c1ccc(C)cc1)NC2(C)C
InChIKey: UXAHVVRLJOSPAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 255.41, ALogP 4.39, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1cccc(-c2ccc(NS(C)(=O)=O)nc2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BOPLQKLVFBWMSM-QFIPXVFZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 10.62 nM (pChEMBL 7.96999979019165)
Descriptors: MW 613.06, ALogP 5.34, HBA 6, HBD 3, PSA 126.49, QED 0.3
Compound (SMILES): CN1CCC(N[C@H]2CC[C@H](Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)CC2)CC1
InChIKey: ZYJAVFUBRKRSIN-MXVIHJGJSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 467.66, ALogP 3.66, HBA 7, HBD 2, PSA 78.32, QED 0.68
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN2CC[C@H](O)C2)cc1Cl
InChIKey: IGDVKVIZNYXQOA-YXQUNVLPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 549.11, ALogP 7.6, HBA 4, HBD 1, PSA 56.49, QED 0.25
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)CC1
InChIKey: IDXOSVOMFWVEFR-IYARVYRRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.58, ALogP 3.21, HBA 7, HBD 2, PSA 84.31, QED 0.63