lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=N\NC(=O)c1ccccc1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)N1CCCCC1
InChIKey: AYVPMYQIGVCAPM-CNJXIIMISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.55, ALogP 2.35, HBA 6, HBD 3, PSA 129.25, QED 0.36
Compound (SMILES): CC(=N\NC(=O)c1ccc(Cl)cc1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)N1CCCCC1
InChIKey: FNVNHSTYZFQRSG-XSSNOMJDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 476.99, ALogP 3, HBA 6, HBD 3, PSA 129.25, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N/N=C(C)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)N2CCCCC2)cc1
InChIKey: UQXTUGUIKLVGPY-VWOJBVBFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 472.57, ALogP 2.36, HBA 7, HBD 3, PSA 138.48, QED 0.32
Compound (SMILES): CC(=N\NC(=O)c1cccs1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)N1CCCCC1
InChIKey: PZYNNJSGFFHPAE-FWAXISTPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 448.57, ALogP 2.41, HBA 7, HBD 3, PSA 129.25, QED 0.35
Compound (SMILES): CC(=N\NC(=O)c1ccccc1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccccc1
InChIKey: PBKHFRDQWJJXTL-HVVAQQKNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 499.57, ALogP 2.34, HBA 8, HBD 3, PSA 160.15, QED 0.26
Compound (SMILES): CC(=N\NC(=O)c1ccc(Cl)cc1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccccc1
InChIKey: MJPYXHMIBJCLSF-XSUALKIPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 534.02, ALogP 2.99, HBA 8, HBD 3, PSA 160.15, QED 0.24
Compound (SMILES): COc1ccc(C(=O)N/N=C(C)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: CEONCAIWMFEOOJ-VVZDOHCZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 529.6, ALogP 2.35, HBA 9, HBD 3, PSA 169.38, QED 0.23
Compound (SMILES): CC(=N\NC(=O)c1cccs1)/C(=N/Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccccc1
InChIKey: UMKXGWQQDXVZPO-WRXXGNJUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 505.6, ALogP 2.4, HBA 9, HBD 3, PSA 160.15, QED 0.25
Compound (SMILES): Cc1nn2c(C)nnc2s/c1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XWNIMELGZQJLEF-LFIBNONCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 351.42, ALogP 0.38, HBA 9, HBD 2, PSA 127.63, QED 0.66
Compound (SMILES): Cc1nn2c(-c3ccccc3)nnc2s/c1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AOAVAXUIUIEVSD-LTGZKZEYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 413.49, ALogP 1.74, HBA 9, HBD 2, PSA 127.63, QED 0.49
Compound (SMILES): CC(=O)C1=NN(c2ccc(S(N)(=O)=O)cc2)C(=C(C#N)C#N)S1
InChIKey: UYDGNPRQYACAKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 347.38, ALogP 1.05, HBA 8, HBD 1, PSA 140.41, QED 0.81
Compound (SMILES): CCOC(=O)/C(C#N)=C1\SC(C(C)=O)=NN1c1ccc(S(N)(=O)=O)cc1
InChIKey: PCLCSZFYIFWOIW-OWBHPGMISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 394.43, ALogP 1.09, HBA 9, HBD 1, PSA 142.92, QED 0.44
Compound (SMILES): CC(=O)C1=NN(c2ccc(S(N)(=O)=O)cc2)/C(=C(\C#N)C(=O)c2ccccc2)S1
InChIKey: JGFXATCMLNIQDT-MNDPQUGUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 426.48, ALogP 2.41, HBA 8, HBD 1, PSA 133.69, QED 0.44
Compound (SMILES): CC(=O)C1=NN(c2ccc(S(N)(=O)=O)cc2)/C(=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)S1
InChIKey: YBVSGELGSXBLQE-MNDPQUGUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 520.57, ALogP 0.81, HBA 10, HBD 3, PSA 205.88, QED 0.36
Compound (SMILES): CC(=N\NC(=O)c1ccccc1)/C(Cl)=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OCDRLANHZMQOFJ-JUYTWUFESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 393.86, ALogP 2.1, HBA 6, HBD 3, PSA 126.01, QED 0.51
Compound (SMILES): CC(=N\NC(=O)c1ccc(Cl)cc1)/C(Cl)=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DETNTOHQYCCJPR-ZDOLVNRDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 428.3, ALogP 2.76, HBA 6, HBD 3, PSA 126.01, QED 0.48
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1C/C=C\C[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: GRXMDPIKHIFDPV-APLWEPAHSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-somatostatin from human SSTR4 expressed in CHO-K1 cells
Measurement: Ki = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 1598.83
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIKey: XVGBJXUAVWXLJX-LSDHHAIUSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 458.44, ALogP 1.86, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)CCCCCCC(=O)NO)c1
InChIKey: LWXNVKYRDMMGBS-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.35, ALogP 2.78, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)c1
InChIKey: DAGWCJGDWGPDPA-JKSUJKDBSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.47, ALogP 1.15, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: WFNAWUGSMGCUGF-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 278.35, ALogP 2.78, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCC(=O)N2)cc1
InChIKey: UPGCHGPZKCQKNK-JKSUJKDBSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 404.47, ALogP 1.15, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)Nc1ccncc1
InChIKey: OSHZYJJYBZWSLR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 475.45, ALogP 3.85, HBA 6, HBD 2, PSA 116.47, QED 0.32
Compound (SMILES): COc1cccc(S(=O)(=O)c2ccc(CN/C(=N\C#N)Nc3ccncc3)cc2)c1
InChIKey: VUXIWQNSGBDGKP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 421.48, ALogP 2.96, HBA 6, HBD 2, PSA 116.47, QED 0.36
Compound (SMILES): N#C/N=C(\NCc1ccc(S(=O)(=O)c2cccc3cccnc23)cc1)Nc1ccncc1
InChIKey: FFUYSUUDPLJAKW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 442.5, ALogP 3.5, HBA 6, HBD 2, PSA 120.13, QED 0.28
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1ccc(Cl)cc1
InChIKey: AKHNCEKZUJRZFU-DJKKODMXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.83, ALogP 3.03, HBA 7, HBD 1, PSA 93.27, QED 0.41
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: SKTGPKPCUUTGSD-GIJQJNRQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 384.38, ALogP 2.28, HBA 9, HBD 1, PSA 136.41, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZIAHPAVCWUDVJB-YNAZAZDCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 703.89, ALogP -0.8, HBA 8, HBD 12, PSA 303.52, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIKey: IBWTTWNFHPTQDD-ZJZGAYNASA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 671.73, ALogP -0.71, HBA 8, HBD 9, PSA 271.58, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cccc(C)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XUKJUKYQEWTMFW-OZDPOCAXSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 85700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 666.82, ALogP 1.63, HBA 7, HBD 8, PSA 228.49, QED 0.06
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)n1
InChIKey: QXIYJQMIDGNPKT-ZJZGAYNASA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 701.76, ALogP -0.71, HBA 9, HBD 9, PSA 280.81, QED 0.05
Compound (SMILES): CCOc1cccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)n1
InChIKey: SIEOGEMEHCELET-QORCZRPOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 715.78, ALogP -0.32, HBA 9, HBD 9, PSA 280.81, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N2CCNCC2)cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZDULXWXGFCNKBJ-WWMNZPEASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 736.92, ALogP 0.73, HBA 9, HBD 9, PSA 243.76, QED 0.05
Compound (SMILES): CCOc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: QXALPUGZHYYRGY-LJWNLINESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 728.82, ALogP 0.22, HBA 8, HBD 9, PSA 267.92, QED 0.05
Compound (SMILES): CCCOc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: GDGGFEHTFKEKMA-DZUOILHNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 742.85, ALogP 0.61, HBA 8, HBD 9, PSA 267.92, QED 0.04
Compound (SMILES): CC(C)COc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIKey: MMERCLUYJMZCPU-KRCBVYEFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 756.88, ALogP 0.85, HBA 8, HBD 9, PSA 267.92, QED 0.04
Compound (SMILES): CCOc1ccc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1OCC
InChIKey: IDJPBELBJSGREW-LJWNLINESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-Phe-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 772.88, ALogP 0.62, HBA 9, HBD 9, PSA 277.15, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN(CC)CC)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VZVWPRUVQREUEM-LRLYEUBCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 726.92, ALogP 2.36, HBA 8, HBD 8, PSA 231.98, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(Cn2cccn2)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZXKDFDMIVZBZTD-NFWZRYHXSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 721.86, ALogP 1.76, HBA 9, HBD 8, PSA 246.56, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCN(C)CC2)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DCSTXDNSMWRLLS-HNXJGGLFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 753.95, ALogP 1.26, HBA 9, HBD 8, PSA 235.22, QED 0.05
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NCCc1ccccc1)NO
InChIKey: NWDGFYIDKSNNQH-ROUUACIJSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 432.52, ALogP 0.95, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)NCCc1ccccc1)NO
InChIKey: FEANGDQVGBXDMV-DLBZAZTESA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 418.49, ALogP 0.56, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: HFFOCGFIJMCQCW-HOTGVXAUSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 404.47, ALogP 1.23, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-LSDHHAIUSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: QMGDCUHFYVMSBA-GJZGRUSLSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.44, ALogP 0.84, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1CCCNC1=O)C(=O)Nc1ccccc1)NO
InChIKey: IZNDXKIRFLMXIW-LYKKTTPLSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 404.47, ALogP 1.09, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1CCNC1=O)C(=O)Nc1ccccc1)NO
InChIKey: OBQXNVXJMUPSRH-LOACHALJSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 390.44, ALogP 0.7, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)C1C(=O)NCC1c1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: OICURQWOFDGPNS-FUHYEJFZSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 466.54, ALogP 2.1, HBA 5, HBD 5, PSA 136.63, QED 0.15
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc1ccccc1)NO
InChIKey: GHCWLYKERZOPPW-KBPBESRZSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 376.41, ALogP 0.45, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)NC1CCCC1)NO
InChIKey: PRACZKROELLVMQ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 256.35, ALogP 1.89, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): O=C(CCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)NC1CCCC1)NO
InChIKey: NLFOGCNUIMUZSG-GJZGRUSLSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 396.49, ALogP 0.65, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCn1cc(CSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)nn1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: JZNBESDGRVANJA-VSTLQYSKSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF (unknown origin) using histone H3 derived peptide as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 2209.1
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Br)cc2C(=O)O)n1
InChIKey: YFXRITGJMFWXMO-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 335.16, ALogP 3.1, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Cl)cc2C(=O)O)n1
InChIKey: VJLDBOFFCWJBGO-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: Ki = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 290.71, ALogP 2.99, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C)n2)c(C(=O)O)c1
InChIKey: ISJUGEUIJOHRQC-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintillation proximity assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 270.29, ALogP 2.65, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C(C)C)cc2C(=O)O)n1
InChIKey: KVTVWSRXECDHQR-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.34, ALogP 3.46, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIKey: JWCUSQCZMQIBMR-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 324.26, ALogP 3.36, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)n1
InChIKey: RGPYTJUGAIXXRM-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.15, ALogP 3.65, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1cccc(NC(=O)c2cc(C)c(C)cc2C(=O)O)n1
InChIKey: DICAYJOXNVIRMY-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintillation proximity assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 284.32, ALogP 2.96, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): O=C(O)c1cc(Br)ccc1C(=O)Nc1ccccn1
InChIKey: JZIRRIPVKIVFAH-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintillation proximity assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 321.13, ALogP 2.79, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): O=C(O)c1cc(Br)ccc1C(=O)Nc1cccc(Cl)n1
InChIKey: PWIQBQDVHUEOJB-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: Ki = 1524 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.57, ALogP 3.45, HBA 3, HBD 2, PSA 79.29, QED 0.83
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(Br)cc2C(=O)O)c1
InChIKey: LZLNXCIQFRZLCM-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.16, ALogP 3.1, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1cccnc1NC(=O)c1ccc(Br)cc1C(=O)O
InChIKey: GECWRDBPXLCGLO-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: Ki = 3429 nM (pChEMBL 5.460000038146973)
Descriptors: MW 335.16, ALogP 3.1, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Br)cc2C(=O)O)cn1
InChIKey: QREVNDHHRYLAOW-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: Ki = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 335.16, ALogP 3.1, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Br)cc2C(=O)O)ccn1
InChIKey: VUEVZNCCLVVJSD-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: Ki = 1714 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.16, ALogP 3.1, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): Cc1nccc(NC(=O)c2ccc(Br)cc2C(=O)O)n1
InChIKey: XPTZYUYHLHWETQ-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 336.15, ALogP 2.5, HBA 4, HBD 2, PSA 92.18, QED 0.9
Compound (SMILES): COc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIKey: CVAINIUYHKSLAC-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 340.26, ALogP 3.06, HBA 4, HBD 2, PSA 88.52, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)nc1C
InChIKey: SYQWKHIXWNHJAX-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintillation proximity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 338.29, ALogP 3.67, HBA 3, HBD 2, PSA 79.29, QED 0.89
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ccc2c(n1)CCCC2
InChIKey: GGNQGWGMXHHBCE-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% Tween-20. Varying concentration of compounds where pre-incubated for 30 min at RT with 150 nM of 6his-Sortilin. 5 nM [3H]-Neurotensin was added as radioligand and nonspecific binding defined as the binding in the presence 20 μM of Neurotensin. Ni chelate imaging beads (Perkin Elmer) was added and the plate was slowly shaked in the dark for 60 min. The imaging beads were allowed minimum 6 hours settling time before the plate was read on a ViewLux with 360 sec exposure time. Dose-response evaluation of compounds was performed with 10 concentrations of drugs (covering 3 decades). IC50 values were calculated by nonlinear regression using the sigmoid concentration-response (variable slope) using Xlfit 4 (IDBS, UK). The results were given as Ki values (nM) derived from computer fitted IC50 values converted to Ki values using the Cheng-Prusoff equation (Ki=IC50/(1+(L/Kd))). Kd for Neurotensin was determined to 100 nM.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 364.32, ALogP 3.93, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2ccccc21
InChIKey: PPGNMFUMZSAZCW-VOYUZAMQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Agonist activity at RXRalpha in rat RK3E cells assessed as transcriptional activation by luciferase reporter gene assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 294.39, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCC(C)c2ccccc21
InChIKey: IUAWGSHMQSZQSY-FAKGEDAQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha ligand binding domain by fluorescence assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 308.42, ALogP 5.5, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CC[C@@H](C)c2ccccc21
InChIKey: IUAWGSHMQSZQSY-ARGJGUSHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha ligand binding domain by fluorescence assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 308.42, ALogP 5.5, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)OC(=O)C1CCCCCC21
InChIKey: YAMCZETVXPUYSM-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.36, ALogP 1.85, HBA 5, HBD 1, PSA 95.69, QED 0.66
Compound (SMILES): NS(=O)(=O)Cc1ccc(NC(=O)C2CC=CCC2)cc1
InChIKey: KDVUBZRFHRDDDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 294.38, ALogP 1.77, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1
InChIKey: MQDUECUFOWTTSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 439.74, ALogP 2.69, HBA 4, HBD 2, PSA 106.33, QED 0.75
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)c(F)c3)C2=O)cc1
InChIKey: HZDLZOOOGGUZNB-XKZIYDEJSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.49, ALogP 5.34, HBA 5, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCCc4ccccc4)c3)S/C2=N\c2ccccc2)cc1
InChIKey: XUWCDBFDGBEVJM-FKKWPMSPSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 534.64, ALogP 6.81, HBA 5, HBD 1, PSA 79.2, QED 0.24
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCCc4ccccc4)cc3)S/C2=N\c2ccccc2)cc1
InChIKey: GKLPVCJRSVXISG-FKKWPMSPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 534.64, ALogP 6.81, HBA 5, HBD 1, PSA 79.2, QED 0.24
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1OCCc1ccccc1
InChIKey: PNMRXSQAVMPTHY-LHXREJDYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 564.66, ALogP 6.82, HBA 6, HBD 1, PSA 88.43, QED 0.21
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCCc1ccccc1
InChIKey: ODTNQVHMMAUENS-LHXREJDYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 564.66, ALogP 6.82, HBA 6, HBD 1, PSA 88.43, QED 0.21
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1OCc1ccccc1
InChIKey: GZOZQRBTIHMMDT-PCYGFIDKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.64, ALogP 6.78, HBA 6, HBD 1, PSA 88.43, QED 0.23
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCc1ccccc1
InChIKey: RWERMHDAZTZHFC-PCYGFIDKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 550.64, ALogP 6.78, HBA 6, HBD 1, PSA 88.43, QED 0.23