lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: UNOKKOCWYXLEGO-FGJGXXMFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 639.65, ALogP 2.53, HBA 7, HBD 4, PSA 155.8, QED 0.05
Compound (SMILES): C(=C1CCN(CCc2ccccc2)CC1)c1c[nH]cn1
InChIKey: DWKRHNOHHBZGFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 267.38, ALogP 3.13, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: DINIERFHHIBBQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 398.42, ALogP -0.33, HBA 6, HBD 4, PSA 164.53, QED 0.51
Compound (SMILES): Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(C#N)c1
InChIKey: KEOSSYBRTAEQPD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 492.42, ALogP 4.23, HBA 9, HBD 2, PSA 140.58, QED 0.38
Compound (SMILES): CC(=O)Oc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: AYMCTBRVXPCORT-DPAPPHFXSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.56, ALogP 3.44, HBA 7, HBD 0, PSA 63.6, QED 0.49
Compound (SMILES): CN(C)CCn1ccc2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21
InChIKey: HECZPOPHZKGIII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.95, ALogP 3.37, HBA 7, HBD 1, PSA 71.64, QED 0.52
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: JXDMRMYIFDKNHE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha using [gamma-33P]-ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 489.58, ALogP 4.5, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XYUYSDBKGVJSKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11440
Assay: Inhibition of Cyclin-dependent kinase 1 in P19 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-n4ccnc4CN4CCCC4)cc3F)cc12
InChIKey: GONSXYIFCYXXJP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 554.51, ALogP 4.79, HBA 9, HBD 2, PSA 120.03, QED 0.29
Compound (SMILES): c1ccc(CCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: NLMKSXFSXRIHJU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 283.42, ALogP 3.3, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)NNC(=O)c1ccccc1S(N)(=O)=O
InChIKey: WVGAHFJRSONPTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 412.45, ALogP -0.02, HBA 6, HBD 4, PSA 164.53, QED 0.52
Compound (SMILES): COc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: UHVQVIBBKZFOBO-XDFBZRTDSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 433.55, ALogP 3.53, HBA 6, HBD 0, PSA 46.53, QED 0.7
Compound (SMILES): COCC(=O)Oc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: DISVZQSFAXIOLP-FAPZGSLLSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 491.59, ALogP 3.07, HBA 8, HBD 0, PSA 72.83, QED 0.42
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: WPSBCJTXGDVGAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11440
Assay: Inhibition of Cyclin-dependent kinase 1 in P19 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.61, ALogP 4.56, HBA 7, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IGFXNXIRVKBKLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11440
Assay: Inhibition of Cyclin-dependent kinase 1 in P19 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(O)cc4OC[C@H]32)CC1
InChIKey: UCFVOQSSWZQWNE-ZCIIVOIYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 419.53, ALogP 3.22, HBA 6, HBD 1, PSA 57.53, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: GTYYDEJOAHEDLZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity determined against human trypsin
Measurement: Ki > 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 559.5, ALogP 5.08, HBA 8, HBD 2, PSA 133.11, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DNPFEENAAKLCMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11440
Assay: Inhibition of Cyclin-dependent kinase 1 in P19 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.57, ALogP 3.89, HBA 7, HBD 1, PSA 85.05, QED 0.35
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OC(=O)C5CC5)cc4OC[C@H]32)CC1
InChIKey: COPXFRMTXFPQKE-JZACSLLISA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 487.6, ALogP 3.83, HBA 7, HBD 0, PSA 63.6, QED 0.44
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)NNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: HAQVUCZGHWJLBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 412.45, ALogP -0.02, HBA 6, HBD 4, PSA 164.53, QED 0.52
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccncc4S(N)(=O)=O)cc3F)cc12
InChIKey: SIRYBZWAPDLBNE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 561.48, ALogP 3.72, HBA 9, HBD 3, PSA 172.02, QED 0.27
Compound (SMILES): C=CC(=O)Oc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: QHCZSHHKZDDCEC-MSKIIMLESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 473.57, ALogP 3.61, HBA 7, HBD 0, PSA 63.6, QED 0.35
Compound (SMILES): CC(=O)N1C[C@@H]2C(=NO[C@H]2CN2CCN(CCC/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: SNBRKKJCZXXNNL-MRGGPSPGSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.61, ALogP 3.88, HBA 5, HBD 0, PSA 48.38, QED 0.59
Compound (SMILES): COCCOc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: VGYOOEDZRKNLKS-ZXDVGYGBSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 477.61, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1
InChIKey: ZLUOAFAJSUPHOG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity determined against human trypsin
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): O=C1NC(=O)C(c2cn(-c3cccnc3)c3ccccc23)=C1c1[nH]nc2ccccc12
InChIKey: FURJAMJXUHRQFZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha using [gamma-33P]-ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.42, ALogP 3.47, HBA 5, HBD 2, PSA 92.67, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LMEHBRGQNPRHBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 412.45, ALogP -0.02, HBA 6, HBD 4, PSA 164.53, QED 0.52
Compound (SMILES): Cn1ccnc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: JBAZPOYGAUQDAO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 485.4, ALogP 4.41, HBA 8, HBD 2, PSA 116.79, QED 0.36
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OC(=O)C(C)(C)C)cc4OC[C@H]32)CC1
InChIKey: DGXYDPJRLWCWFV-ZXDVGYGBSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 503.64, ALogP 4.47, HBA 7, HBD 0, PSA 63.6, QED 0.43
Compound (SMILES): CC(C)c1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: XJFWVELXUFRWHB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 513.46, ALogP 5.32, HBA 8, HBD 2, PSA 116.79, QED 0.31
Compound (SMILES): CCOCCOCCOc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: LLFVSLMMRPXQFK-FPHSVDBKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 535.69, ALogP 3.95, HBA 8, HBD 0, PSA 64.99, QED 0.36
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: LMIPLKOPDQGFNB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha using [gamma-33P]-ATP
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: MVMGNWUSDKNEKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11440
Assay: Inhibition of Cyclin-dependent kinase 1 in P19 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-n4ccnc4CO)cc3F)cc12
InChIKey: PNIJAJQGAGODFB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 501.4, ALogP 3.68, HBA 9, HBD 3, PSA 137.02, QED 0.31
Compound (SMILES): c1ccc(CN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: RGMBFCGDGQCZGV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 255.37, ALogP 2.86, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): c1ccc(CN2CCC(CCc3c[nH]cn3)CC2)cc1
InChIKey: NKMDTVBCCZUNIE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 269.39, ALogP 3.25, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIKey: SZCXJVFDAYGIMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 468.58, ALogP 3.27, HBA 4, HBD 4, PSA 130.39, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: QVRLXHPRAMATGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 416.41, ALogP -0.19, HBA 6, HBD 4, PSA 164.53, QED 0.5
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12
InChIKey: XFHPQLVMJVEBAR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 502.43, ALogP 4.24, HBA 7, HBD 2, PSA 119.28, QED 0.4
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OC(=O)c5ccncc5)cc4OC[C@H]32)CC1
InChIKey: OLAGLCHGSUYVBF-HXSUMWGRSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 524.62, ALogP 4.13, HBA 8, HBD 0, PSA 76.49, QED 0.34
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OC5CCCC5)cc4OC[C@H]32)CC1
InChIKey: RJLMZCSOGDTDNJ-HXSUMWGRSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for alpha-2C adrenergic receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.64, ALogP 4.84, HBA 6, HBD 0, PSA 46.53, QED 0.56
Compound (SMILES): NCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: JPKDFYYSRDZYIY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 500.42, ALogP 3.65, HBA 9, HBD 3, PSA 142.81, QED 0.31
Compound (SMILES): NNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: JIDAHYHCQJXNTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 215.23, ALogP -1.06, HBA 4, HBD 3, PSA 115.28, QED 0.33
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)cc12
InChIKey: QYJVSZKTSGFHME-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 560.49, ALogP 4.32, HBA 8, HBD 3, PSA 159.13, QED 0.27
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4csc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DVXSJBDRMIDVMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11440
Assay: Inhibition of Cyclin-dependent kinase 1 in P19 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.67, ALogP 5.71, HBA 7, HBD 1, PSA 72.16, QED 0.26
Compound (SMILES): O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12
InChIKey: KOVNFJBXMBASSU-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha using [gamma-33P]-ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 581.68, ALogP 5.42, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): C(=C1CCN(Cc2ccccc2)CC1)c1c[nH]cn1
InChIKey: BNZRFOUVNDGUKH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 253.35, ALogP 3.09, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): c1ccc(CCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: FPGRAMYXLNQYLK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 269.39, ALogP 2.91, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)NC2c3ccccc3-c3ccccc32)cc1
InChIKey: YRDZDHBEFNCCBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.47, ALogP 2.05, HBA 4, HBD 4, PSA 130.39, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: RFHAVLZHJJHLJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 432.87, ALogP 0.32, HBA 6, HBD 4, PSA 164.53, QED 0.51
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(N4CCOCC4)cc3F)cc12
InChIKey: IJULQVPTGWFUIR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.42, ALogP 3.84, HBA 8, HBD 2, PSA 111.44, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: GYWUHOPQFYELAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.45, ALogP 2.59, HBA 5, HBD 4, PSA 139.62, QED 0.46
Compound (SMILES): NNc1ccc(S(N)(=O)=O)cc1F
InChIKey: IDSRHQBHQWPDNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 205.21, ALogP -0.24, HBA 4, HBD 3, PSA 98.21, QED 0.46
Compound (SMILES): NNc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: MIIRMBFCBFPOKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 221.67, ALogP 0.27, HBA 4, HBD 3, PSA 98.21, QED 0.49
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc12
InChIKey: VDZROAIEYLMUAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 421.57, ALogP 5.01, HBA 3, HBD 2, PSA 65.2, QED 0.42
Compound (SMILES): CCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: PNEWMVVHZXAPHB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 499.43, ALogP 4.75, HBA 8, HBD 2, PSA 116.79, QED 0.34
Compound (SMILES): c1nc(CCC2CCN(C3CCCCC3)CC2)c[nH]1
InChIKey: ISZJYWPNUNZKOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 261.41, ALogP 3.39, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ccc2c(ccn2CCN2CCCC2)c1)c1c(Cl)nc2sccn12
InChIKey: QOOWDQCUBAWIJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5HT6 receptor expressed in CHO cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 449.99, ALogP 3.9, HBA 7, HBD 1, PSA 71.64, QED 0.48
Compound (SMILES): CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: JFRYPNLJVPMTIS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 521.75, ALogP 7.17, HBA 5, HBD 2, PSA 53.08, QED 0.21
Compound (SMILES): C(=C1CCN(C2CCCCC2)CC1)c1c[nH]cn1
InChIKey: VVAQWSHIJLXLCO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 245.37, ALogP 3.22, HBA 2, HBD 1, PSA 31.92, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Cc3ccccc3)cc2)cc1
InChIKey: GABLEBZQJSDXNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.48, ALogP 2.39, HBA 4, HBD 4, PSA 130.39, QED 0.47
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant cytosolic CA2
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): CC(=O)NNc1ccccc1S(N)(=O)=O
InChIKey: NGNPYNHOTNXXJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 229.26, ALogP -0.2, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1
InChIKey: PYSZDOCTWCNJRK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.41, ALogP 4.36, HBA 8, HBD 2, PSA 116.79, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc2c(ccn2CCCN2CCCCC2)c1)c1c(Cl)nc2sccn12
InChIKey: FGBNGCFMRUCMAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 478.04, ALogP 4.68, HBA 7, HBD 1, PSA 71.64, QED 0.42
Compound (SMILES): CC(=O)c1ccc(NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HOGVORDULJMFIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.39, ALogP 1, HBA 5, HBD 4, PSA 147.46, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2ccccc2S(N)(=O)=O)cc1
InChIKey: HQTKUXAQQZUVLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 412.45, ALogP -0.02, HBA 6, HBD 4, PSA 164.53, QED 0.52
Compound (SMILES): Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(-n2ccnc2C)c1
InChIKey: GIZJTKMNZOZPFC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 547.5, ALogP 4.86, HBA 10, HBD 2, PSA 134.61, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GZLBYEAKTVNBMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.42, ALogP 0.98, HBA 6, HBD 4, PSA 156.69, QED 0.43
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc12
InChIKey: RZAXUKVIIWUIOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 423.95, ALogP 3.44, HBA 6, HBD 2, PSA 82.5, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccccc1C(=O)NNC(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: NNOQYOQAMVAXME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 416.41, ALogP -0.19, HBA 6, HBD 4, PSA 164.53, QED 0.5
Compound (SMILES): COc1cc(-n2ccnc2C)ccc1NC(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1
InChIKey: MACXGBZRDGAVDN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.44, ALogP 4.37, HBA 9, HBD 2, PSA 126.02, QED 0.37
Compound (SMILES): CCN1CCC(=Cc2c[nH]cn2)CC1
InChIKey: GNEZRTQDFCRQHS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 191.28, ALogP 1.91, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BBBPDAHGBPKVLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 379.35, ALogP 0.71, HBA 6, HBD 4, PSA 173.53, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: YSQYDENERJPDGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 413.25, ALogP 1.56, HBA 4, HBD 4, PSA 130.39, QED 0.57
Compound (SMILES): O=C(O)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: JZQQAMWHSMDRQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human CDS1 using N-terminal biotin-labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 330.34, ALogP 4.72, HBA 3, HBD 2, PSA 75.21, QED 0.57
Compound (SMILES): Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(C(N)=O)c1
InChIKey: XEHHJCXFVJSRRN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 510.44, ALogP 3.46, HBA 9, HBD 3, PSA 159.88, QED 0.33
Compound (SMILES): CC(C)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: FYVNUXLQHUNBRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 207.32, ALogP 2.07, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CC(C)N1CCC(CCc2c[nH]cn2)CC1
InChIKey: KGARMEDKTMPIEF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 221.35, ALogP 2.46, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: WVTKBKWTSCPRNU-KYJUHHDHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: ATSWEXYSJPCPHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.46, ALogP 2.47, HBA 4, HBD 4, PSA 130.39, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccccc1C(=O)NNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: FZGFTQFXEIGVHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Carbonic anhydrase II
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 432.87, ALogP 0.32, HBA 6, HBD 4, PSA 164.53, QED 0.51
Compound (SMILES): CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: DJAZNSXADONXRQ-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 627.79, ALogP 1.56, HBA 8, HBD 4, PSA 189.94, QED 0.09
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3ccc4c(Cl)cccc4c3)cc12
InChIKey: OOIQBABUMXSCPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 427.96, ALogP 4.88, HBA 3, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: NSBCPJHADHWACD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 485.4, ALogP 4.5, HBA 8, HBD 2, PSA 116.79, QED 0.36
Compound (SMILES): CC(C)N1CCC(=Cc2c[nH]cn2)CC1
InChIKey: XKODEEQXNYDOBE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 205.3, ALogP 2.3, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): c1nc(CC2CCN(C3CCCCC3)CC2)c[nH]1
InChIKey: WAOQTMYPIGWOBD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 247.39, ALogP 3, HBA 2, HBD 1, PSA 31.92, QED 0.89
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCN)C(=O)c1nc2ccccc2s1
InChIKey: FDMCANZBBDCMIJ-ZLNRFVROSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.69, ALogP 2.91, HBA 7, HBD 3, PSA 117.42, QED 0.25
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1
InChIKey: MSWIVEQMJMBBNJ-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.01, ALogP 6.79, HBA 4, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc(C(=O)NCCc2ccccc2)cs1
InChIKey: NUZPYXWXEQRGQT-CVWIZFJUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 646.82, ALogP 1.66, HBA 8, HBD 5, PSA 184.9, QED 0.07
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc3ccccc3c2s1
InChIKey: MKMDZUXFZBUTJY-MGURPGMTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 599.76, ALogP 2.99, HBA 7, HBD 4, PSA 155.8, QED 0.08
Compound (SMILES): CC(=O)N(CCCNc1c2c(nc3ccccc13)CCCC2)CCCSc1c2c(nc3ccccc13)CCCC2
InChIKey: TWECJTVNEQDUIG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 552.79, ALogP 7.37, HBA 5, HBD 1, PSA 58.12, QED 0.16
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)N[C@H](C=O)Cc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: NQGYWVUHSOAKGK-LLLPINGXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 563.68, ALogP 2.21, HBA 7, HBD 5, PSA 170.37, QED 0.07
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: QIVIRMCXSHIRPU-BXOOBUKZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 563.73, ALogP 2.23, HBA 7, HBD 4, PSA 155.8, QED 0.11
Compound (SMILES): CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)c1ccccc1
InChIKey: JFQDTXIAKGVOKU-VDZZXDNDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 535.67, ALogP 1.97, HBA 7, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): N=C(N)NCCCC(NC=O)C(=O)c1nc2ccccc2s1
InChIKey: ZAZGAQWCQCKJLC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.39, ALogP 0.86, HBA 5, HBD 4, PSA 120.96, QED 0.19
Compound (SMILES): N=C(N)NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1
InChIKey: NQABUEUFRXDDFI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.51, ALogP 2.42, HBA 5, HBD 4, PSA 120.96, QED 0.24
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)c1nc2ccccc2s1
InChIKey: AVOZCLSHEAQFBI-KMJPJMMTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 551.72, ALogP 1.69, HBA 7, HBD 5, PSA 158.96, QED 0.13
Compound (SMILES): CNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)C(=O)c1nc2ccccc2s1
InChIKey: BBMSXOFCPWEDJA-VXNXHJTFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 535.71, ALogP 3.18, HBA 7, HBD 3, PSA 103.43, QED 0.23
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCOC)C(=O)c1nc2ccccc2s1
InChIKey: HZJXAXRMAPNSCH-ZRBLBEILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 522.67, ALogP 3.21, HBA 7, HBD 2, PSA 100.63, QED 0.28
Compound (SMILES): CN[C@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: YNHVSTZIXAQDDS-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 567.69, ALogP 1.98, HBA 7, HBD 4, PSA 155.8, QED 0.11
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: YRXHPMDKEZLJQE-GEVKEYJPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 596.76, ALogP 4.44, HBA 6, HBD 4, PSA 141.27, QED 0.08
Compound (SMILES): CNC(C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)(c1ccccc1)c1ccccc1
InChIKey: QGNHRVDOQNVKRK-AMVUTOCUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 611.77, ALogP 3.17, HBA 7, HBD 4, PSA 155.8, QED 0.08
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C(N)=O)cc2s1
InChIKey: BRWGCIHUFVUAFZ-PDQYLBCOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 592.73, ALogP 0.94, HBA 8, HBD 5, PSA 198.89, QED 0.08
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)OC)cc2s1
InChIKey: MFMDLRMWDRKSBV-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 607.74, ALogP 1.63, HBA 9, HBD 4, PSA 182.1, QED 0.07
Compound (SMILES): CN(CCCCSc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MWTLPACFPNMFHP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 8.59 nM (pChEMBL 8.069999694824219)
Descriptors: MW 538.81, ALogP 7.85, HBA 5, HBD 1, PSA 41.05, QED 0.16
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc(O)c2ccccc2n1
InChIKey: DSBAJYNIVIRLCB-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 560.66, ALogP 0.88, HBA 8, HBD 5, PSA 188.92, QED 0.09
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: SJBXZIMBOVUXRR-VJBWXMMDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 563.73, ALogP 2.18, HBA 7, HBD 3, PSA 147.01, QED 0.13
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)c1nc2ccccc2s1)C1CCC(N)CC1
InChIKey: OLRAXPHQDQSAAM-MMHGHRDESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 547.73, ALogP 3.3, HBA 7, HBD 3, PSA 117.42, QED 0.35
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1)C(=O)c1nc2ccccc2s1
InChIKey: AAZRQCBNNOOVFU-ABLWVSNPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.5, ALogP 0.98, HBA 6, HBD 5, PSA 132.99, QED 0.2
Compound (SMILES): C=CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2ccccc2nc2ccccc12
InChIKey: FHSBQSAFCXMGMH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 529.73, ALogP 7.61, HBA 5, HBD 2, PSA 53.08, QED 0.1
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(OC)cc2s1
InChIKey: AWDHQUNSUCYGTH-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 579.73, ALogP 1.85, HBA 8, HBD 4, PSA 165.03, QED 0.1
Compound (SMILES): CC(=O)N(CCCCSc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WMLGPNPGGGQPET-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 566.82, ALogP 7.76, HBA 5, HBD 1, PSA 58.12, QED 0.15
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C(C)C
InChIKey: KRHCNQAFUSINQB-VBFAWGIDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 551.72, ALogP 1.99, HBA 7, HBD 5, PSA 164.59, QED 0.09
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C(=N)N)cc1)C(=O)c1nc2ccccc2s1
InChIKey: ZPJOWKKJECJXID-NXCFDTQHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin; Not active
Measurement: IC50  1 nM (pChEMBL 9)
Descriptors: MW 582.73, ALogP 3.31, HBA 7, HBD 4, PSA 141.27, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc(C(=N)N)c1)C(=O)c1nc2ccccc2s1
InChIKey: ITGDBUIAXWXUNV-NXCFDTQHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 582.73, ALogP 3.31, HBA 7, HBD 4, PSA 141.27, QED 0.12
Compound (SMILES): CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: KFARXBFPTSEBNG-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 555.75, ALogP 2.57, HBA 7, HBD 4, PSA 155.8, QED 0.14
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(O)C1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: RQVVJGCQLROSFF-QEWQDDMJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 610.74, ALogP 3.39, HBA 7, HBD 5, PSA 161.5, QED 0.08
Compound (SMILES): OCCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2ccccc2nc2ccccc12
InChIKey: AOGQLQNSBYGTMC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 533.72, ALogP 6.41, HBA 6, HBD 3, PSA 73.31, QED 0.13
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: UHQRESAJKPGOHF-NXCFDTQHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 540.69, ALogP 4.03, HBA 6, HBD 2, PSA 91.4, QED 0.3
Compound (SMILES): c1ccc2c(NCCCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RTNOULQZDCKIIT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 537.82, ALogP 9.48, HBA 4, HBD 1, PSA 37.81, QED 0.14
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc(C(=O)O)cs1
InChIKey: JBCDBMQLZSSLMT-QIONWKSUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 543.65, ALogP 0.38, HBA 8, HBD 5, PSA 193.1, QED 0.1
Compound (SMILES): O=C(NCCCN1CCCC1=O)C1CC1c1ccc(Sc2ccccc2N2CCOCC2)c(C(F)(F)F)c1
InChIKey: WZWKDGGJAXYHLC-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.64, ALogP 4.93, HBA 5, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): Cc1ccc2[nH]c(CNC(=O)c3ccc4c(c3)CN(Cc3ccccc3)C(=O)[C@H](CC(=O)O)N4)nc2n1
InChIKey: VGIVAILUJIKYAT-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498.54, ALogP 2.99, HBA 6, HBD 4, PSA 140.31, QED 0.31
Compound (SMILES): C[C@H]1CN2CCC[C@H]2C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1
InChIKey: RTKCAPCJZGUNIG-KHYQJUJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 538.74, ALogP 1.62, HBA 7, HBD 4, PSA 127.84, QED 0.4
Compound (SMILES): C[C@H]1CN2CCC[C@H]2C(=O)N[C@H](C(=O)ON)CSSC[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1
InChIKey: YWXWWAAUBAPOIS-KHYQJUJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 553.75, ALogP 0.95, HBA 9, HBD 4, PSA 142.86, QED 0.3
Compound (SMILES): O=C(O)[C@H](CSSC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NNJZKBSBEDXVMB-QNWWVVALSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 564.77, ALogP 3.94, HBA 6, HBD 4, PSA 132.8, QED 0.22