lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: LZUJDIWVWSRLRQ-UYRXBGFRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.48, ALogP 1.72, HBA 9, HBD 3, PSA 125.66, QED 0.35
Compound (SMILES): NCCOCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ZBYBDKHFLSHGBP-QNGOZBTKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.54, ALogP 1.74, HBA 10, HBD 3, PSA 134.89, QED 0.26
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccccc3)C(=O)N2)cc1
InChIKey: CQNULDWOIXHYFM-SILNSSARSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A using [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2, HBA 7, HBD 3, PSA 107.2, QED 0.39
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCC(F)(F)F)CC1)c1cccnc12
InChIKey: RVXJKDQROPYYOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human 5HT4R
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 407.41, ALogP 4.97, HBA 4, HBD 0, PSA 38.25, QED 0.44
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCC(F)(F)F)CC1)c1cccnc12
InChIKey: YKBQHBXRXWGQIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human 5HT4R
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 421.44, ALogP 5.36, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIKey: XXGJQSLIDOPLEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 329.33, ALogP 1.11, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(Nc2ccc(N)cc2)n1
InChIKey: OIVLGMGZZCFPCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 334.43, ALogP 4.08, HBA 6, HBD 3, PSA 88.75, QED 0.45
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCC(F)(F)F)CC1)c1cccnc12
InChIKey: RVXJKDQROPYYOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 407.41, ALogP 4.97, HBA 4, HBD 0, PSA 38.25, QED 0.44
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCC(F)(F)F)CC1)c1cccnc12
InChIKey: YKBQHBXRXWGQIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 421.44, ALogP 5.36, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIKey: XXGJQSLIDOPLEK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 329.33, ALogP 1.11, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): CCCCNc1ncc(-c2ccccn2)c(Nc2ccc(N)cc2)n1
InChIKey: OIVLGMGZZCFPCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Briefly, activity assays were performed in a 384 well, polypropylene microplate in a final volume of 50 μL of 50 mM Hepes, Ph 7.4 containing 10 mM MgCl2, 1.0 mM DTT, 0.01% Triton X-100, 0.1% Bovine Serum Albumin (BSA), containing 1.0 μM fluorescent substrate and ATP at the Km for each enzyme. All reactions were terminated by addition of 20 μL of 70 mM EDTA. After a 180 min incubation, phosphorylated and unphosphorylated substrate peptides were separated in buffer supplemented with 1×CR-8 on a LabChip EZ Reader equipped with a 12-sipper chip. Data were analyzed using EZ Reader software. Assay conditions for MCE assays
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 334.43, ALogP 4.08, HBA 6, HBD 3, PSA 88.75, QED 0.45
Compound (SMILES): c1ccc(CNc2nnc(-c3ccc4cnccc4c3)o2)cc1
InChIKey: LKQNORXYBMFYCG-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): Fc1cc2cc(-c3nnc(NCc4ccccc4)o3)ccc2cn1
InChIKey: CXNLSCPNUHGFQJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 320.33, ALogP 4.04, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): c1ccc(CNc2nnc(-c3nc4ccncc4s3)o2)cc1
InChIKey: BLHNQCLMCDSHRK-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 309.35, ALogP 3.35, HBA 7, HBD 1, PSA 76.73, QED 0.62
Compound (SMILES): c1ccc(CNc2nnc(-c3ccc4[nH]ncc4c3)o2)cc1
InChIKey: ALCAFIIEVJETRN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.31, ALogP 3.23, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnc(NCc4ccccc4)o3)cc12
InChIKey: AUIUHHYHJAGFBH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 306.33, ALogP 2.81, HBA 6, HBD 3, PSA 105.65, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(-c3nnc(NCc4ccccc4)o3)cc2o1
InChIKey: QQFXWVSCJWDJQH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 308.3, ALogP 2.78, HBA 6, HBD 2, PSA 96.95, QED 0.6
Compound (SMILES): O=C1Cc2cc(-c3nnc(NCc4ccccc4)o3)ccc2N1
InChIKey: WOYFMTIGVCKOTG-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 306.33, ALogP 2.84, HBA 5, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): c1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)cc1
InChIKey: YXGFHFBKXWLFAZ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 291.31, ALogP 3.23, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1ccccc1CNc1nnc(-c2c[nH]c3ncccc23)o1
InChIKey: XSETWWGSORWVMB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1cccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)c1
InChIKey: ZLKAWLARCAFHIB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)cc1
InChIKey: ANMBSHUMLDUSAX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): c1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)nc1
InChIKey: UGLRFPBHGYUHLU-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): c1cncc(CNc2nnc(-c3c[nH]c4ncccc34)o2)c1
InChIKey: HKISDSMKRWOKGX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): c1cnc2[nH]cc(-c3nnc(NCc4ccncc4)o3)c2c1
InChIKey: NSPMTFIFPJRJDT-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): C[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: RNOMSTPVZQYEQE-NSHDSACASA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 305.34, ALogP 3.79, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): C[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: RNOMSTPVZQYEQE-LLVKDONJSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 305.34, ALogP 3.79, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): CC(C)(Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: ANOCEVYFVXWTSW-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.37, ALogP 3.96, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): CC[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: BXCDGEUTPTURND-OAHLLOKOSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.37, ALogP 4.18, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): CC(C)[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: IDWMTFSSSIBSAB-MRXNPFEDSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 333.4, ALogP 4.42, HBA 5, HBD 2, PSA 79.63, QED 0.56
Compound (SMILES): c1ccc([C@H](Nc2nnc(-c3c[nH]c4ncccc34)o2)C2CC2)cc1
InChIKey: MCABGFYHYDPLAC-INIZCTEOSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 331.38, ALogP 4.18, HBA 5, HBD 2, PSA 79.63, QED 0.57
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: YFZAJIBGNYMWBT-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 349.37, ALogP 4.32, HBA 5, HBD 2, PSA 79.63, QED 0.56
Compound (SMILES): Fc1ncccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: LNXSSTKGTQNUBH-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.53
Compound (SMILES): Fc1cnccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: RYHDTMIFZDAZSM-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncncc23)o1)C1CC1
InChIKey: VWWJMBYBXMDFAV-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccc2c(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c[nH]c2n1
InChIKey: OIBUTVCVLWVDLE-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Fc1cnc2[nH]cc(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c2c1
InChIKey: KSGGOJKIGSSSBJ-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): O=C1CCCC2[C@H]3CNC[C@H](C3)CN12
InChIKey: KWVYCGMBGRYVQH-QIIDTADFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CN1C[C@@H]2C[C@H](C1)C1CCCC(=O)N1C2
InChIKey: ONDDMIQCYQALKD-MTULOOOASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 208.3, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: PDBFJKYVVLJGLK-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane fraction after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: YOKFYQFSBOONTD-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane fraction after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: NTZYVFVKJYBPJP-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane fraction after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 196.29, ALogP 0.85, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: VWIFFPUZNUNFFD-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane fraction after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 101.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 196.29, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: RDHBLGMTKTXYHR-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane fraction after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 222.33, ALogP 1.24, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NKNJTKRRALHHIN-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in Sprague-Dawley rat brain membrane fraction after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIKey: VWGVZRSKDSKOCX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase (A2B2 tetramer) incubated for 60 mins in presence of ATP by malachite green reagent based spectrophotometric analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 517.62, ALogP 4.65, HBA 8, HBD 3, PSA 133.23, QED 0.34
Compound (SMILES): O=C(C1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: RDHBLGMTKTXYHR-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 222.33, ALogP 1.24, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NKNJTKRRALHHIN-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: YFZAJIBGNYMWBT-MRXNPFEDSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 349.37, ALogP 4.32, HBA 5, HBD 2, PSA 79.63, QED 0.56
Compound (SMILES): Fc1ncccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: LNXSSTKGTQNUBH-CQSZACIVSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.53
Compound (SMILES): Fc1cnccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: RYHDTMIFZDAZSM-OAHLLOKOSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncncc23)o1)C1CC1
InChIKey: VWWJMBYBXMDFAV-OAHLLOKOSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccc2c(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c[nH]c2n1
InChIKey: OIBUTVCVLWVDLE-CQSZACIVSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Fc1cnc2[nH]cc(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c2c1
InChIKey: KSGGOJKIGSSSBJ-CQSZACIVSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): CC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: PDBFJKYVVLJGLK-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: YOKFYQFSBOONTD-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: NTZYVFVKJYBPJP-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 196.29, ALogP 0.85, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: VWIFFPUZNUNFFD-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 196.29, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccccc1
InChIKey: PBNKEANYJCQEQI-KAMYIIQDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 2.63, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): NCCOCCOCCO
InChIKey: ASDQMECUMYIVBG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 149.19, ALogP -1.03, HBA 4, HBD 2, PSA 64.71, QED 0.45
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: LZUJDIWVWSRLRQ-UYRXBGFRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 454.48, ALogP 1.72, HBA 9, HBD 3, PSA 125.66, QED 0.35
Compound (SMILES): NCCOCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ZBYBDKHFLSHGBP-QNGOZBTKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 498.54, ALogP 1.74, HBA 10, HBD 3, PSA 134.89, QED 0.26
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccccc3)C(=O)N2)cc1
InChIKey: CQNULDWOIXHYFM-SILNSSARSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2, HBA 7, HBD 3, PSA 107.2, QED 0.39
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccccc1
InChIKey: PBNKEANYJCQEQI-KAMYIIQDSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 2.63, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): NCCOCCOCCO
InChIKey: ASDQMECUMYIVBG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 149.19, ALogP -1.03, HBA 4, HBD 2, PSA 64.71, QED 0.45
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: LZUJDIWVWSRLRQ-UYRXBGFRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.48, ALogP 1.72, HBA 9, HBD 3, PSA 125.66, QED 0.35
Compound (SMILES): NCCOCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ZBYBDKHFLSHGBP-QNGOZBTKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.54, ALogP 1.74, HBA 10, HBD 3, PSA 134.89, QED 0.26
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccccc3)C(=O)N2)cc1
InChIKey: CQNULDWOIXHYFM-SILNSSARSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2, HBA 7, HBD 3, PSA 107.2, QED 0.39
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccccc1
InChIKey: PBNKEANYJCQEQI-KAMYIIQDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 2.63, HBA 3, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): NCCOCCOCCO
InChIKey: ASDQMECUMYIVBG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 149.19, ALogP -1.03, HBA 4, HBD 2, PSA 64.71, QED 0.45
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: LZUJDIWVWSRLRQ-UYRXBGFRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.48, ALogP 1.72, HBA 9, HBD 3, PSA 125.66, QED 0.35
Compound (SMILES): NCCOCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ZBYBDKHFLSHGBP-QNGOZBTKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.54, ALogP 1.74, HBA 10, HBD 3, PSA 134.89, QED 0.26
Compound (SMILES): NCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccccc3)C(=O)N2)cc1
InChIKey: CQNULDWOIXHYFM-SILNSSARSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A using [gamma-33P]-ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2, HBA 7, HBD 3, PSA 107.2, QED 0.39
Compound (SMILES): COC[C@H]1CCCN1c1cc(NCC(F)(F)F)nc(-n2nc(C)cc2C)n1
InChIKey: XNCPZNBFPUTRIL-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.41, ALogP 2.87, HBA 7, HBD 1, PSA 68.1, QED 0.83
Compound (SMILES): COC[C@H]1CCCN1c1cc(Nc2ccccn2)nc(-n2nc(C)cc2C)n1
InChIKey: CPTFLTJFGWOVRS-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 379.47, ALogP 3.03, HBA 8, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): COC[C@H]1CCCN1c1cc(Nc2cnccn2)nc(-n2nc(C)cc2C)n1
InChIKey: SWYQWMVVQGHPSG-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.46, ALogP 2.43, HBA 9, HBD 1, PSA 93.88, QED 0.7
Compound (SMILES): COC[C@H]1CCCN1c1cc(Nc2nccs2)nc(-n2nc(C)cc2C)n1
InChIKey: XDYKDWJFSMJUFV-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 385.5, ALogP 3.09, HBA 9, HBD 1, PSA 80.99, QED 0.7
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(Cl)s2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: CULMUKSEFZTUGJ-FDIQVDDWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 527.07, ALogP 2.45, HBA 12, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2scnc2C)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MIKYSHFNQHAARM-IFMAEWBWSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 507.64, ALogP 1.5, HBA 13, HBD 4, PSA 151.33, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2cccnc2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: KXQBKDNWKZSZJY-ATDUKWRYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 487.59, ALogP 1.13, HBA 12, HBD 4, PSA 151.33, QED 0.24
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)c2n1
InChIKey: JRAHGLNTLSHYGH-CXZHUBDXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 494.52, ALogP 0.97, HBA 11, HBD 5, PSA 149.44, QED 0.24
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](OCCO)[C@@H]3O)c2n1
InChIKey: VSUYQYJCUQYWIB-QIIUYWKJSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 538.58, ALogP 0.98, HBA 12, HBD 5, PSA 158.67, QED 0.19
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C3[C@H](O)[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIKey: JRAHGLNTLSHYGH-BMCBOHOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 494.52, ALogP 0.97, HBA 11, HBD 5, PSA 149.44, QED 0.24
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H]3F)c2n1
InChIKey: JLYCDVDEIUIVQR-VQGFLVHSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.52, ALogP 1.95, HBA 10, HBD 4, PSA 129.21, QED 0.29
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](OCCO)[C@H]3F)c2n1
InChIKey: ADSXXBQAMBPANE-DFTGYOLMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 540.57, ALogP 1.96, HBA 11, HBD 4, PSA 138.44, QED 0.22
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@@H]3F)c2n1
InChIKey: JLYCDVDEIUIVQR-KORCUWFTSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 496.52, ALogP 1.95, HBA 10, HBD 4, PSA 129.21, QED 0.29
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3[C@H](O)[C@H](O)[C@@H](OCCO)[C@@H]3F)c2n1
InChIKey: ADSXXBQAMBPANE-BDXXABRASA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 540.57, ALogP 1.96, HBA 11, HBD 4, PSA 138.44, QED 0.22
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C=C[C@@H](O)[C@H]3O)c2n1
InChIKey: JMLLYABYZDIYPB-BTNRLSLSSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 460.51, ALogP 2.8, HBA 9, HBD 3, PSA 108.98, QED 0.28
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](F)[C@@H](O)[C@H]3O)c2n1
InChIKey: PYVGFJFYDCNFII-FJPIFFLYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.52, ALogP 2.97, HBA 9, HBD 3, PSA 108.98, QED 0.35
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC(O)CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: PDKXOVMOLXKMOG-HRXYOTLZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 552.6, ALogP 1.37, HBA 12, HBD 5, PSA 158.67, QED 0.17
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC(F)CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: HHSABBPRSZCGQD-HRXYOTLZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 554.6, ALogP 2.35, HBA 11, HBD 4, PSA 138.44, QED 0.21
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCC(F)F)[C@@H](O)[C@H]3O)c2n1
InChIKey: XZVYANROJBGQCU-ITKFJNTNSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 542.56, ALogP 3.29, HBA 10, HBD 3, PSA 118.21, QED 0.2
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1OC
InChIKey: CMDCDXLINOLVID-QGMBQPNBSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH overexpressed in Escherichia coli DH10B cells assessed as incorporation of [3H] in the product after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 342.38, ALogP 1.92, HBA 9, HBD 1, PSA 87.31, QED 0.56
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1-c1cnccn1
InChIKey: YWEMXPBKGXXLJH-UFWORHAWSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH overexpressed in Escherichia coli DH10B cells assessed as incorporation of [3H] in the product after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.41, ALogP 1.93, HBA 10, HBD 1, PSA 96.54, QED 0.52
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2-c2cnccn2)cc(OC)c1OC
InChIKey: LZRUNFVLRWPWLG-UFWORHAWSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH overexpressed in Escherichia coli DH10B cells assessed as incorporation of [3H] in the product after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 372.41, ALogP 1.93, HBA 10, HBD 1, PSA 96.54, QED 0.52
Compound (SMILES): COc1ccccc1/C=N/n1c(S)nnc1-c1cnccn1
InChIKey: PHBDKHXCMJDTAH-CAOOACKPSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH overexpressed in Escherichia coli DH10B cells assessed as incorporation of [3H] in the product after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 312.36, ALogP 1.91, HBA 8, HBD 1, PSA 78.08, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1
InChIKey: NUVCDXLKJKDCFX-FRKPEAEDSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH overexpressed in Escherichia coli DH10B cells assessed as incorporation of [3H] in the product after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 298.33, ALogP 1.61, HBA 8, HBD 2, PSA 89.08, QED 0.57
Compound (SMILES): Oc1ccccc1/C=N/n1c(S)nnc1-c1cnccn1
InChIKey: RTMRUBMVULTXHO-FRKPEAEDSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH overexpressed in Escherichia coli DH10B cells assessed as incorporation of [3H] in the product after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 298.33, ALogP 1.61, HBA 8, HBD 2, PSA 89.08, QED 0.57
Compound (SMILES): Oc1cccc(/C=N/n2c(S)nnc2-c2cnccn2)c1
InChIKey: WNMJVNMUAITHKK-FRKPEAEDSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH overexpressed in Escherichia coli DH10B cells assessed as incorporation of [3H] in the product after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 298.33, ALogP 1.61, HBA 8, HBD 2, PSA 89.08, QED 0.57
Compound (SMILES): Oc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1O
InChIKey: LZVULOWJGCBMBR-OMCISZLKSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH overexpressed in Escherichia coli DH10B cells assessed as incorporation of [3H] in the product after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 314.33, ALogP 1.32, HBA 9, HBD 3, PSA 109.31, QED 0.38
Compound (SMILES): Sc1nnc(-c2cnccn2)n1/N=C/c1ccc(Cl)cc1
InChIKey: TZQKATBJSGLJAG-REZTVBANSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH overexpressed in Escherichia coli DH10B cells assessed as incorporation of [3H] in the product after 25 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.78, ALogP 2.56, HBA 7, HBD 1, PSA 68.85, QED 0.6