lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(S(=O)(=O)C2(F)CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIKey: RPBDTRSLAXVOEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2c receptor
Measurement: Ki = 1491 nM (pChEMBL 5.829999923706055)
Descriptors: MW 408.45, ALogP 3.61, HBA 4, HBD 0, PSA 61.17, QED 0.76
Compound (SMILES): C=Cn1cc(C2=C(c3nn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IIMMUGRHSXMDBU-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2 using [gamma-33P]-ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 439.52, ALogP 3.61, HBA 6, HBD 1, PSA 72.16, QED 0.45
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OCCN(C)C)cc4OC[C@H]32)CC1
InChIKey: NCOXQFRYWWZGEM-GRDZPNQDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 490.65, ALogP 3.46, HBA 7, HBD 0, PSA 49.77, QED 0.54
Compound (SMILES): O=C1NC(=O)C(c2nn(CCCN3CCCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12
InChIKey: AOIKKLIBKSSHQP-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1 using [gamma-33P]-ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 565.68, ALogP 6.19, HBA 6, HBD 1, PSA 72.16, QED 0.23
Compound (SMILES): CN1CCN(CCCn2nc(C3=C(c4cn(-c5ccc6ccccc6c5)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: VJVSHXVHOJVSOB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1 using [gamma-33P]-ATP
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 594.72, ALogP 5.34, HBA 7, HBD 1, PSA 75.4, QED 0.25
Compound (SMILES): CNCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: XHPFWZMUFYSOAQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77669
Assay: Binding affinity against blood clotting factor X
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 514.44, ALogP 3.91, HBA 9, HBD 3, PSA 128.82, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: FIHDPHXTPMLGSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.25, ALogP 2.11, HBA 4, HBD 4, PSA 130.39, QED 0.58
Compound (SMILES): NNC(=O)c1ccccc1S(N)(=O)=O
InChIKey: YWPOXIABDFDDSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 215.23, ALogP -1.06, HBA 4, HBD 3, PSA 115.28, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccccc1C(=O)NNC(=O)NS(=O)(=O)c1ccccc1
InChIKey: PPTFPBWHAOAFBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 398.42, ALogP -0.33, HBA 6, HBD 4, PSA 164.53, QED 0.51
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 639.65, ALogP 2.53, HBA 7, HBD 4, PSA 155.8, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: DINIERFHHIBBQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 398.42, ALogP -0.33, HBA 6, HBD 4, PSA 164.53, QED 0.51
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 461.56, ALogP 3.44, HBA 7, HBD 0, PSA 63.6, QED 0.49
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: JXDMRMYIFDKNHE-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1 using [gamma-33P]-ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of Epidermal growth factor receptor in P19 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)NNC(=O)c1ccccc1S(N)(=O)=O
InChIKey: WVGAHFJRSONPTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 412.45, ALogP -0.02, HBA 6, HBD 4, PSA 164.53, QED 0.52
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of Epidermal growth factor receptor in P19 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of Epidermal growth factor receptor in P19 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity determined against human kallikrein
Measurement: Ki > 2300 nM (pChEMBL 5.638000011444092)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of Epidermal growth factor receptor in P19 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 32 nM (pChEMBL 7.5)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity determined against human trypsin
Measurement: Ki > 4200 nM (pChEMBL 5.376999855041504)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
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: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity determined against human kallikrein
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1 using [gamma-33P]-ATP
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity determined against human trypsin
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 503.64, ALogP 4.47, HBA 7, HBD 0, PSA 63.6, QED 0.43
Compound (SMILES): CCOCCOCCOc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: LLFVSLMMRPXQFK-FPHSVDBKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1 using [gamma-33P]-ATP
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of Epidermal growth factor receptor in P19 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
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: 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 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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 487.64, ALogP 4.84, HBA 6, HBD 0, PSA 46.53, QED 0.56
Compound (SMILES): NNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: JIDAHYHCQJXNTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity determined against human trypsin
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of Epidermal growth factor receptor 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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 1 using [gamma-33P]-ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 581.68, ALogP 5.42, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)NC2c3ccccc3-c3ccccc32)cc1
InChIKey: YRDZDHBEFNCCBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
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: 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 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 221.67, ALogP 0.27, HBA 4, HBD 3, PSA 98.21, QED 0.49
Compound (SMILES): CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: JFRYPNLJVPMTIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human butyrylcholinesterase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 521.75, ALogP 7.17, HBA 5, HBD 2, PSA 53.08, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Cc3ccccc3)cc2)cc1
InChIKey: GABLEBZQJSDXNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VA
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 229.26, ALogP -0.2, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): CC(=O)c1ccc(NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HOGVORDULJMFIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 412.45, ALogP -0.02, HBA 6, HBD 4, PSA 164.53, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GZLBYEAKTVNBMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
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: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 416.41, ALogP -0.19, HBA 6, HBD 4, PSA 164.53, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BBBPDAHGBPKVLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 413.25, ALogP 1.56, HBA 4, HBD 4, PSA 130.39, QED 0.57
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: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Displacement of [125I]apamin from SK2 (unknown origin) expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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: Agonist activity at 5HT6 receptor
Measurement: EC50 = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 427.96, ALogP 4.88, HBA 3, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1
InChIKey: MSWIVEQMJMBBNJ-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 13.37 nM (pChEMBL 7.869999885559082)
Descriptors: MW 552.79, ALogP 7.37, HBA 5, HBD 1, PSA 58.12, QED 0.16
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 563.73, ALogP 2.23, HBA 7, HBD 4, PSA 155.8, QED 0.11
Compound (SMILES): N=C(N)NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1
InChIKey: NQABUEUFRXDDFI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
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: Binding affinity determined against human alpha thrombin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 551.72, ALogP 1.69, HBA 7, HBD 5, PSA 158.96, QED 0.13
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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: 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 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(=O)OC)cc2s1
InChIKey: MFMDLRMWDRKSBV-NRSZHQCHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 547.73, ALogP 3.3, HBA 7, HBD 3, PSA 117.42, QED 0.35
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 5.15 nM (pChEMBL 8.289999961853027)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration against bovine trypsin
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 610.74, ALogP 3.39, HBA 7, HBD 5, PSA 161.5, QED 0.08
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 543.65, ALogP 0.38, HBA 8, HBD 5, PSA 193.1, QED 0.1
Compound (SMILES): Cc1[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc2c1CCN(C)C
InChIKey: IIHVBDVYBDSPPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B (unknown origin) assessed as inhibition constant
Measurement: Ki > 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 339.41, ALogP 3.97, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: SCAQEXMVOPQFKF-JMGNLWMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The binding affinity was measured using [3H]- DAGO against Opioid receptor mu 1 of rat brain
Measurement: Ki = 1799 nM (pChEMBL 5.75)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CN(C)C1=NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: WOPOJQYWLMPTOO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.41, ALogP 4.63, HBA 6, HBD 2, PSA 89.93, QED 0.5
Compound (SMILES): N=C(N)c1cccc(NC(=O)Nc2cccc(C(=N)N)c2)c1
InChIKey: KRUVSRGJKCHYMY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Binding affinity to WNV NS2B(K96A)-NS3 protease measured as change of 1H chemical shift of Glu101 by NMR spectroscopy
Measurement: Kd = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 296.33, ALogP 1.9, HBA 3, HBD 6, PSA 140.87, QED 0.38
Compound (SMILES): Nc1ncc(NCc2ccccc2Cl)c(N)n1
InChIKey: FDPHZPJAQRHPPY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 249.71, ALogP 1.91, HBA 5, HBD 3, PSA 89.85, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)[O-])c(O)c2O.[Na+]
InChIKey: HFVAFDPGUJEFBQ-UHFFFAOYSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPase 1B
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.28, ALogP 1.12, HBA 6, HBD 3, PSA 128.97, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCOc2ccc(Cc3cnc(N)nc3N)cc2)cc1
InChIKey: BXUKXQCTXHHKOD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.56, ALogP 2.68, HBA 7, HBD 3, PSA 133.22, QED 0.41
Compound (SMILES): COc1cc(COc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIKey: BCSQOKKPMXNMHQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.45, ALogP 3.24, HBA 7, HBD 2, PSA 105.51, QED 0.55
Compound (SMILES): CNC1=NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QNQZREPZGYVFSK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 497.39, ALogP 4.28, HBA 6, HBD 3, PSA 98.72, QED 0.47
Compound (SMILES): O=C(N[C@H]1c2ccccc2CC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-WKDCXCOVSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C gamma
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): CC(=N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XKNLDUVCXUEIJO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 470.36, ALogP 5.32, HBA 4, HBD 3, PSA 98.18, QED 0.34
Compound (SMILES): Nc1ncc(OCc2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
InChIKey: MNVXWWRJCBELHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 419.44, ALogP 2.29, HBA 8, HBD 2, PSA 133.66, QED 0.42
Compound (SMILES): COc1ccc(COc2cnc(N)nc2N)cc1
InChIKey: UBPUPPMUXQKNQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 246.27, ALogP 1.23, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): Cc1nc(N)nc(N)c1Cc1ccccc1
InChIKey: XUVFLMZAMCGKSH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 214.27, ALogP 1.54, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): Nc1ncc(OCc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
InChIKey: FQBOXGPZSPTXDC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 433.47, ALogP 2.68, HBA 8, HBD 2, PSA 133.66, QED 0.39
Compound (SMILES): Nc1ncc(OCc2ccc(OCc3ccccc3)cc2)c(N)n1
InChIKey: ZASVHVWYIHBJJR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 322.37, ALogP 2.8, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): C=CCO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: VFYYMZZPLBYLND-YNMRTIPJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human cathepsin D
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 552.62, ALogP 0.4, HBA 8, HBD 6, PSA 157.58, QED 0.2
Compound (SMILES): CC(=O)c1ccc(/C=C/CO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c2ccc(C(C)=O)cc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: WZXYHEYYJRGWNR-VVKCFMERSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 788.89, ALogP 3.86, HBA 10, HBD 6, PSA 191.72, QED 0.09
Compound (SMILES): Nc1ncc(Cc2ccc3ccccc3c2)c(N)n1
InChIKey: CLEQGRGCGNZHCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 250.31, ALogP 2.39, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): Nc1ncc(OCc2ccccc2)c(N)n1
InChIKey: QTGZSAGXWPWQQX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 216.24, ALogP 1.22, HBA 5, HBD 2, PSA 87.05, QED 0.81
Compound (SMILES): Nc1ncc(OCc2ccccc2Cl)c(N)n1
InChIKey: PRRBRFOWNHPLBG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 250.69, ALogP 1.87, HBA 5, HBD 2, PSA 87.05, QED 0.87
Compound (SMILES): Cc1nc(N)nc(N)c1CCc1ccccc1
InChIKey: DEKOYQQFSHJGJR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 228.3, ALogP 1.73, HBA 4, HBD 2, PSA 77.82, QED 0.84
Compound (SMILES): Cc1nc(N)nc(N)c1CCCc1ccccc1
InChIKey: ZOLRHOYGCWXBKL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 242.33, ALogP 2.12, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): Nc1ncc(NCc2cccc3ccccc23)c(N)n1
InChIKey: WYFMWZHKVDIVCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): Nc1ncc(NCc2ccc3ccccc3c2)c(N)n1
InChIKey: HRLYBHOTSOETTC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): CC(=N)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LNUXTUUNLGAHRU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 456.33, ALogP 4.98, HBA 4, HBD 4, PSA 106.97, QED 0.31
Compound (SMILES): Nc1ncc(CCc2ccccc2)c(N)n1
InChIKey: BEESSKJNILHXMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 214.27, ALogP 1.43, HBA 4, HBD 2, PSA 77.82, QED 0.81
Compound (SMILES): Nc1ncc(Cc2cccc3ccccc23)c(N)n1
InChIKey: HKCKBLDMOOFVQE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 250.31, ALogP 2.39, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): CC(=N)N1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: BIWNYYVXMJLICH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 525.44, ALogP 5.01, HBA 5, HBD 3, PSA 101.42, QED 0.31
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CC3CCC2C3)nc1C(=O)O
InChIKey: BALHDHSGMQLEOZ-URYGNDJSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 548.69, ALogP 4.21, HBA 5, HBD 5, PSA 141.14, QED 0.26
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LXRDFDDOMVFUNV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.31, ALogP 2.21, HBA 3, HBD 1, PSA 71.44, QED 0.93
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UOHMQWQGAJAUGT-JQFCFGFHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 652.74, ALogP 2.43, HBA 8, HBD 6, PSA 157.58, QED 0.13
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(Cl)cc1
InChIKey: UEBYNWAHMKBMAT-HSZRJFAPSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human sst4 receptor expressed in CHO cells
Measurement: Ki = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 439.95, ALogP 6.11, HBA 2, HBD 4, PSA 80.35, QED 0.19
Compound (SMILES): Cc1nc(N)nc(N)c1OCc1ccc(Cl)c(Cl)c1
InChIKey: NFAHRODTAPLKGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 299.16, ALogP 2.84, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): CN1CCN(C2=Cn3c(CO)ccc3Sc3ccccc32)CC1
InChIKey: GACYTTWULSRQOC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes using [3H]7-OH-DPAT as radioligand
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 327.45, ALogP 2.65, HBA 5, HBD 1, PSA 31.64, QED 0.92
Compound (SMILES): CC(C)OCc1ccc2n1C=C(N1CCN(C)CC1)c1ccccc1S2
InChIKey: ABCRKPVZDDXKEX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes using [3H]7-OH-DPAT as radioligand
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 369.53, ALogP 4.08, HBA 5, HBD 0, PSA 20.64, QED 0.81
Compound (SMILES): CNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: JCDNVUUQGUIZBU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 429.31, ALogP 4.61, HBA 4, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): N=C(N)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LYOKSLMCVXCMIB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 457.32, ALogP 3.88, HBA 4, HBD 5, PSA 132.99, QED 0.28