lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: NBIXDQLGGRJRIE-BTYIYWSLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 603.53, ALogP 2.88, HBA 6, HBD 4, PSA 150.9, QED 0.14
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: SCVHJVCATBPIHN-SJCJKPOMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 569.51, ALogP 2.59, HBA 6, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIKey: MVYQTZKRBIBPEP-LVXARBLLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 621.63, ALogP 2.9, HBA 7, HBD 4, PSA 167.97, QED 0.18
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: NKXHLTPOYVGFQY-LIRRHRJNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 594.45, ALogP 3.12, HBA 7, HBD 4, PSA 167.97, QED 0.24
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: YERUFWIDABDQJG-XOBRGWDASA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 625.62, ALogP 3.89, HBA 6, HBD 4, PSA 150.9, QED 0.18
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCCCCCCCO)c(=O)[nH]2)ccc1C
InChIKey: RRIGEJMJNAQMHD-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 401.55, ALogP 4.26, HBA 5, HBD 3, PSA 87.12, QED 0.44
Compound (SMILES): CCc1cc(Nc2cc(=O)n(C/C=C/CO)c(=O)[nH]2)ccc1C
InChIKey: IMDAJEOKIGAVFD-SNAWJCMRSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 315.37, ALogP 1.7, HBA 5, HBD 3, PSA 87.12, QED 0.71
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCCN3CC=C(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C
InChIKey: YTDGKAKXSJZKPA-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 490.62, ALogP 5.25, HBA 5, HBD 2, PSA 70.13, QED 0.38
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIKey: USLSSPUBZCKDRS-IADCTJSHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 677.74, ALogP 4.2, HBA 7, HBD 4, PSA 167.97, QED 0.16
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1cc(C(C)(C)C)ccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: GZIHKLOFULVEIA-AOMKIAJQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 650.56, ALogP 4.42, HBA 7, HBD 4, PSA 167.97, QED 0.22
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIKey: WWBXAIBXPFRZEI-MBSDFSHPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 599.96, ALogP 2.26, HBA 7, HBD 4, PSA 167.97, QED 0.18
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CC#CCO)c(=O)[nH]2)ccc1C
InChIKey: DIEODOVDKARRFX-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 313.36, ALogP 1.15, HBA 5, HBD 3, PSA 87.12, QED 0.74
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCOCCO)c(=O)[nH]2)ccc1C
InChIKey: GGKXZYFXPIYQTG-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.39, ALogP 1.16, HBA 6, HBD 3, PSA 96.35, QED 0.63
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCCN3CCc4c([nH]c5ccc(OC)cc45)C3)c(=O)[nH]2)ccc1C
InChIKey: GCDXLKPFAHFJDE-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.66, ALogP 4.87, HBA 6, HBD 3, PSA 95.15, QED 0.26
Compound (SMILES): CCC(=O)NCn1c(=O)cc(Nc2ccc(C)c(CC)c2)[nH]c1=O
InChIKey: RJMXOKSRRWLICI-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.39, ALogP 1.63, HBA 5, HBD 3, PSA 95.99, QED 0.75
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: FAUAEUUDLKHDDN-ZBEGNZNMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 572.79, ALogP 2.48, HBA 7, HBD 4, PSA 167.97, QED 0.25
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIKey: OYAQGPKREWSCAC-IADCTJSHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 641.62, ALogP 3.27, HBA 7, HBD 4, PSA 167.97, QED 0.13
Compound (SMILES): C[C@H](NC(=O)C(=O)Nc1ccccc1-c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: GKHVWLIRHANJNR-AOMKIAJQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Val-Ala-Asp-amino-4-methylcoumarin substrate followed by enzyme addition by fluorescence based assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 614.44, ALogP 3.49, HBA 7, HBD 4, PSA 167.97, QED 0.19
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)c1nnnn1CCCCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)c1ccc(N/N=C/c2ccccc2)nc1
InChIKey: YGKWDJMKTRNYBH-KVCPSVHISA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against human leukotriene B4 receptor using competing agent [111In]-(17)] as radioligand in pH 7.2 buffer, for 1 hr at 37 degree C; (n=2)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1543.75
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)C=CCN(C)[C@@H]2CCOc1ccc([N+](=O)[O-])cc1
InChIKey: XUOUWGWIRPBWCW-OAQYLSRUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.46, ALogP 4.12, HBA 6, HBD 0, PSA 85.15, QED 0.52
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCOCCOCCO)c(=O)[nH]2)ccc1C
InChIKey: XPRBJQVCBNNCJM-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 377.44, ALogP 1.18, HBA 7, HBD 3, PSA 105.58, QED 0.51
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCOC(C)=O)c(=O)[nH]2)ccc1C
InChIKey: RPYFCAXWQRTXBS-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 331.37, ALogP 1.71, HBA 6, HBD 2, PSA 93.19, QED 0.79
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCNC(=O)CCl)c(=O)[nH]2)ccc1C
InChIKey: BJCBJTXGZVZJHJ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 392.89, ALogP 2.29, HBA 5, HBD 3, PSA 95.99, QED 0.45
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCNC(=O)C3CC3)c(=O)[nH]2)ccc1C
InChIKey: RTHLMFBQWDEGPL-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 384.48, ALogP 2.46, HBA 5, HBD 3, PSA 95.99, QED 0.58
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCOC(C)=O)c(=O)[nH]2)ccc1C
InChIKey: JROMMWUBMREOHO-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.4, ALogP 2.1, HBA 6, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCOC(C)=O)c(=O)[nH]2)ccc1C
InChIKey: BIKSHULDCZYIEL-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 359.43, ALogP 2.49, HBA 6, HBD 2, PSA 93.19, QED 0.56
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCN3CCN(C(=O)c4ccccc4)CC3)c(=O)[nH]2)ccc1C
InChIKey: YLTNZSAWERXYOE-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 461.57, ALogP 2.61, HBA 6, HBD 2, PSA 90.44, QED 0.56
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCOC(=O)N3CCOCC3)c(=O)[nH]2)ccc1C
InChIKey: BSGIECXBWCAUPE-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 430.51, ALogP 2.4, HBA 7, HBD 2, PSA 105.66, QED 0.62
Compound (SMILES): Oc1cc(O)cc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: CKQUMNKKOYTAST-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 252.27, ALogP 3.62, HBA 3, HBD 3, PSA 60.69, QED 0.62
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCCOC(C)=O)c(=O)[nH]2)ccc1C
InChIKey: ZKLVXXLJQMIBHV-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 373.45, ALogP 2.88, HBA 6, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): COc1cc(OC)cc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: HYWKEQNSMAOKKU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.32, ALogP 4.23, HBA 3, HBD 1, PSA 38.69, QED 0.78
Compound (SMILES): COc1cc(OC)cc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: FMOKYAYPFVBPIG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 4.53, HBA 3, HBD 0, PSA 27.69, QED 0.71
Compound (SMILES): Cn1c(-n2nccn2)nc2c(N)ncnc21
InChIKey: ZTJZVOMEMRNYKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 216.21, ALogP -0.47, HBA 8, HBD 1, PSA 100.33, QED 0.59
Compound (SMILES): C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)CCO4)cc3)cc2)C1.[Br-].[Br-]
InChIKey: OPYKHUMNFAMIBL-UHFFFAOYSA-L
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Percent inhibition against Acetylcholine transporter at 1 uM
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.55, ALogP 1.86, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): Cc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: JENOQIGJNSNDRT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680
Measurement: Ki = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 230.24, ALogP -0.17, HBA 8, HBD 1, PSA 100.33, QED 0.62
Compound (SMILES): CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: CYYQMAWUIRPCNW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 272.32, ALogP 0.87, HBA 8, HBD 1, PSA 100.33, QED 0.76
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCOCCOC)c(=O)[nH]2)ccc1C
InChIKey: BUVCPAZAFJZCFH-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 347.42, ALogP 1.81, HBA 6, HBD 2, PSA 85.35, QED 0.68
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCOCCOc3ccccc3)c(=O)[nH]2)ccc1C
InChIKey: OBCAYFQGQAWVNJ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 409.49, ALogP 3.25, HBA 6, HBD 2, PSA 85.35, QED 0.5
Compound (SMILES): CCCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: PYUBHJHQYILWFE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 286.34, ALogP 1.26, HBA 8, HBD 1, PSA 100.33, QED 0.71
Compound (SMILES): Cn1c(-n2nccn2)nc2c(N)nc(CCc3ccccc3)nc21
InChIKey: ABAHFXBQXJPKNX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 320.36, ALogP 1.31, HBA 8, HBD 1, PSA 100.33, QED 0.61
Compound (SMILES): CC(C)c1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: QUIVSYGCFQQDKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680
Measurement: Ki = 481.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 258.29, ALogP 0.65, HBA 8, HBD 1, PSA 100.33, QED 0.72
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCC#N)c(=O)[nH]2)ccc1C
InChIKey: XXHQGFXAJLKZCX-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.37, ALogP 2.45, HBA 5, HBD 2, PSA 90.68, QED 0.8
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCC#N)c(=O)[nH]2)ccc1C
InChIKey: OTRDCVSGCOBTMV-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 326.4, ALogP 2.84, HBA 5, HBD 2, PSA 90.68, QED 0.77
Compound (SMILES): CCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: RAVBBDYGFXMBKB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680
Measurement: Ki = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 258.29, ALogP 0.48, HBA 8, HBD 1, PSA 100.33, QED 0.73
Compound (SMILES): Cn1c(-n2nccn2)nc2c(N)nccc21
InChIKey: ZKJVBCHQRNYBLS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 215.22, ALogP 0.13, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): Cc1cc2c(nc(-n3nccn3)n2C)c(N)n1
InChIKey: HQJPRTMRYHJULG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 229.25, ALogP 0.44, HBA 7, HBD 1, PSA 87.44, QED 0.65
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCC(=O)O)c(=O)[nH]2)ccc1C
InChIKey: YUCQXFFNNZSPCB-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 331.37, ALogP 2.02, HBA 5, HBD 3, PSA 104.19, QED 0.72
Compound (SMILES): CCOC(=O)CCCn1c(=O)cc(Nc2ccc(C)c(CC)c2)[nH]c1=O
InChIKey: RNCDLWHHNPWWJZ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 359.43, ALogP 2.49, HBA 6, HBD 2, PSA 93.19, QED 0.71
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@H](C)N
InChIKey: UXBRRNFPEDPENO-VPDIOSANSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory concentration against plasmin
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 1191.31
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)[C@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OC
InChIKey: GEDYBYKVCXPVCO-OMGBVXQWSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory concentration against plasmin
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1233.39
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)CC(C)C
InChIKey: VOANMWDLUCMANN-JPMJISQNSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory concentration against plasmin
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1233.39
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)Cc1ccccc1
InChIKey: HRAPWFXFZPWWES-KRXTWJHGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory concentration against plasmin
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1267.41
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: ZXXITCHDTUGPNY-ZRPTZAEPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory concentration against plasmin
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1306.45
Compound (SMILES): CCOC(=O)CCCCn1c(=O)cc(Nc2ccc(C)c(CC)c2)[nH]c1=O
InChIKey: MUNCSLJHAWJSEY-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 373.45, ALogP 2.88, HBA 6, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CC(C)=O)c(=O)[nH]2)ccc1C
InChIKey: ZAWLMKWLNXEZJP-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 301.35, ALogP 1.74, HBA 5, HBD 2, PSA 83.96, QED 0.88
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZVHPVNKHJJNPRR-YIPFKETKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory concentration against plasmin
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1283.41
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H]1CCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1=O)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[C@@H](N)C(C)C
InChIKey: XSMKGFSEXYNIGS-MHCIVGOBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory concentration against plasmin
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1219.37
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCC(C)=O)c(=O)[nH]2)ccc1C
InChIKey: GTLADBZXUNRUKL-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 329.4, ALogP 2.52, HBA 5, HBD 2, PSA 83.96, QED 0.82
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCNCCO)c(=O)[nH]2)ccc1C
InChIKey: LNJSKOYLBUYMCC-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 360.46, ALogP 1.51, HBA 6, HBD 4, PSA 99.15, QED 0.48
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN(CCO)CCO)c(=O)[nH]2)ccc1C
InChIKey: BKEJFISZZNRSGE-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.51, ALogP 1.22, HBA 7, HBD 4, PSA 110.59, QED 0.4
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCCO)c(=O)[nH]2)ccc1C
InChIKey: XVXBDBZBXLUWGE-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 331.42, ALogP 2.31, HBA 5, HBD 3, PSA 87.12, QED 0.65
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCC(O)CO)c(=O)[nH]2)ccc1C
InChIKey: XATIGFFAOFPKAT-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 347.42, ALogP 1.28, HBA 6, HBD 4, PSA 107.35, QED 0.58
Compound (SMILES): Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-BBRMVZONSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccn1Cc1ccc(O)cc1
InChIKey: JLZDHJHNHSOZKN-JYRVWZFOSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 287.27, ALogP 1.79, HBA 5, HBD 3, PSA 99.76, QED 0.44
Compound (SMILES): N#CCCCCn1cccc1/C(O)=C/C(=O)C(=O)O
InChIKey: BXUTVINIVFUWMA-LUAWRHEFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 262.26, ALogP 1.73, HBA 5, HBD 2, PSA 103.32, QED 0.34
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(C(=O)O)c(O)c1
InChIKey: GNCYCUKUNFCTIX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 352.7, ALogP 2.84, HBA 4, HBD 4, PSA 115.73, QED 0.68
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1cc(O)c(C(=O)O)cc1Cl
InChIKey: WLYWWNICECOLPW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.61, ALogP 4.01, HBA 4, HBD 4, PSA 115.73, QED 0.62
Compound (SMILES): CNC(=O)Nc1ccc(OC)c(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c1
InChIKey: ROJNYKZWTOHRNU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 412.78, ALogP 3.34, HBA 4, HBD 4, PSA 108.56, QED 0.58
Compound (SMILES): COc1cc(-c2n[nH]c(C)n2)ccc1NC(=O)NC(=O)c1cc(F)c(F)cc1Cl
InChIKey: FDBILUGWWSRECX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.79, ALogP 3.68, HBA 5, HBD 3, PSA 109, QED 0.56
Compound (SMILES): Cc1cc(/C(O)=C/C(=O)C(=O)O)c(C)o1
InChIKey: CPMSJMWNOORUDX-YWEYNIOJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 210.19, ALogP 1.45, HBA 4, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(NCc2ccccc2)c1
InChIKey: MUWXPKGGRFBHAN-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 297.31, ALogP 2.85, HBA 4, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccsc1Cc1ccc(F)cc1
InChIKey: WGICYWKATZJHAS-WQLSENKSSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 306.31, ALogP 3.03, HBA 4, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(C(=O)O)cc1OC(F)(F)F
InChIKey: AGGUDLZHQHDPHV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.7, ALogP 4.04, HBA 4, HBD 3, PSA 104.73, QED 0.65
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(O)c(O)c1
InChIKey: QDEMMBFTFIHBQE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 324.69, ALogP 2.85, HBA 4, HBD 4, PSA 98.66, QED 0.5
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccc2cc[nH]c2c1
InChIKey: FSMUAKCRGWVIQV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 348.19, ALogP 4.44, HBA 2, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc2c(c1)NCCC2
InChIKey: XGMNIMNOWWRWSJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 347.78, ALogP 3.8, HBA 3, HBD 3, PSA 70.23, QED 0.77
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cc(I)cn1Cc1ccc(F)cc1
InChIKey: DZSGXZRWXTWXAZ-MLPAPPSSSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 415.16, ALogP 2.83, HBA 4, HBD 2, PSA 79.53, QED 0.34
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(Oc2ccccc2)c1
InChIKey: NEGCARKTDXZGJH-UVTDQMKNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 284.27, ALogP 3.03, HBA 4, HBD 2, PSA 83.83, QED 0.5
Compound (SMILES): Cn1cc(/C(O)=C/C(=O)C(=O)O)cc1Cc1cccc(F)c1
InChIKey: KXYGPHXNQXHSFV-ZSOIEALJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 303.29, ALogP 2.31, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(-c2nn[nH]n2)cc1Cl
InChIKey: CCAFTABFVHQSJG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 395.18, ALogP 3.27, HBA 5, HBD 3, PSA 112.66, QED 0.63
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccn1Cc1ccccc1Cl
InChIKey: SHLVGKJKHPQDSB-JYRVWZFOSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 305.72, ALogP 2.74, HBA 4, HBD 2, PSA 79.53, QED 0.51
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cc2c(s1)-c1cc(F)ccc1OC2
InChIKey: RHMOONGOOMRJEO-YHYXMXQVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 320.3, ALogP 3, HBA 5, HBD 2, PSA 83.83, QED 0.52
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(-c2ccccc2)c1
InChIKey: SEKNZZOLLYVVHS-UVTDQMKNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.27, ALogP 2.91, HBA 3, HBD 2, PSA 74.6, QED 0.51
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)NC(=O)c1ccc(F)cc1Cl
InChIKey: RUXRAQIUUGFIFU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.75, ALogP 2.55, HBA 4, HBD 3, PSA 110.52, QED 0.77
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(-c2nn[nH]n2)cc1OC(F)(F)F
InChIKey: GXGPXHLFRSSJDZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.73, ALogP 3.52, HBA 6, HBD 3, PSA 121.89, QED 0.53
Compound (SMILES): CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1
InChIKey: NGOHTJBYABHJKF-UHFFFAOYSA-O
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit wild type expressed in recombinant baculovirus
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.5, ALogP 4.43, HBA 2, HBD 2, PSA 43.14, QED 0.52
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccn1Cc1cccc(F)c1
InChIKey: BHMZHOQZHPCHQC-JYRVWZFOSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 289.26, ALogP 2.23, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): COc1ccc(O)cc1NC(=O)NC(=O)c1ccc(F)cc1Cl
InChIKey: RFOBTYLRURSVJE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 338.72, ALogP 3.16, HBA 4, HBD 3, PSA 87.66, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NC(=O)c2ccc(F)cc2Cl)c(Cl)c1
InChIKey: GIUCOCXFAPSPDG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 406.22, ALogP 2.74, HBA 4, HBD 3, PSA 118.36, QED 0.73
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc(-c2ccc(F)c(Cl)c2)o1
InChIKey: CCHGRXZRZBLNGU-POHAHGRESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 310.66, ALogP 3.29, HBA 4, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccccc1OCc1ccccc1
InChIKey: ODZJREFANJPLIZ-UVTDQMKNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 298.29, ALogP 2.82, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): Cc1coc(C)c1/C(O)=C/C(=O)C(=O)O
InChIKey: QXZIILFQCAFRJQ-CLTKARDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against NS5B HCV polymerase using [alpha-32P]UTP as radioligand (30 degree C for 2 h, at pH 7.5 with Tris-HCl buffer)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 210.19, ALogP 1.45, HBA 4, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): Cc1csc(NC(=O)NC(=O)c2ccc(F)cc2Cl)n1
InChIKey: YBCLAMNDOZTWAU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.74, ALogP 3.21, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): O=C(Nc1ccc(-c2nn[nH]n2)cc1OC(F)(F)F)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: DSIQNJSBFCVXOV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.8, ALogP 2.93, HBA 7, HBD 3, PSA 138.96, QED 0.53
Compound (SMILES): CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ncccc4c3cc12
InChIKey: QGAMUVOPYWEQSU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit wild type expressed in recombinant baculovirus
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 361.49, ALogP 4.72, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): O=C(NCc1ccc(C(=O)O)cc1)NC(=O)c1ccc(F)cc1Cl
InChIKey: PZMBCUZMIAHNNV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.73, ALogP 2.82, HBA 3, HBD 3, PSA 95.5, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(Cl)c(NC(=O)NC(=O)c2ccc(F)cc2Cl)c1
InChIKey: ASMLDEFBCSZPND-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.22, ALogP 2.74, HBA 4, HBD 3, PSA 118.36, QED 0.73
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCNS(=O)(=O)c3ccc(C)cc3)c(=O)[nH]2)ccc1C
InChIKey: HKGUXFRJPYFCRM-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 470.6, ALogP 3.22, HBA 6, HBD 3, PSA 113.06, QED 0.39
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCNS(=O)(=O)c3cccs3)c(=O)[nH]2)ccc1C
InChIKey: AZLWFGCESPITIT-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 462.6, ALogP 2.97, HBA 7, HBD 3, PSA 113.06, QED 0.4
Compound (SMILES): Nc1cc(NC(=O)NC(=O)c2ccc(F)cc2Cl)ccc1C(=O)O
InChIKey: SFZAYPRJKCBSPL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.72, ALogP 2.72, HBA 4, HBD 4, PSA 121.52, QED 0.63
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccc(Br)cc12
InChIKey: OSDDZVXUCKZOQA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit wild type expressed in recombinant baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.21, ALogP 5.25, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: PCUIJRGTGPLOIY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against human liver glycogen phosphorylase enzyme by the addition of glucose-1-phosphate upon incubating for 40 min at 25 degree C, pH 7.2 with compound dissolved in DMSO
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.18, ALogP 3.87, HBA 5, HBD 2, PSA 110.57, QED 0.61
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1
InChIKey: UPEGJTIIFJVAJN-WOJGMQOQSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 281.36, ALogP 3.77, HBA 2, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1
InChIKey: RSCVQISBILMMSZ-WOJGMQOQSA-N
Target: Antrax lethal toxin (PROTEIN COMPLEX), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal toxin-induced mouse RAW264.7 cell death preincubated for 1 hr followed by lethal toxin challenge measured after 4 hrs
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 297.36, ALogP 3.47, HBA 3, HBD 2, PSA 62.72, QED 0.67