lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(O)cc3)c(O)nc12
InChIKey: AIRPNQJNJIBMOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [35S]GTP-gamma-S binding to human CB2 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.5, ALogP 4.2, HBA 6, HBD 3, PSA 100.91, QED 0.42
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(N)cc3)c(O)nc12
InChIKey: FEVVPVBYXNYVJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [35S]GTP-gamma-S binding to human CB2 receptor expressed in CHO cells
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 423.51, ALogP 4.07, HBA 6, HBD 3, PSA 106.7, QED 0.34
Compound (SMILES): CCCCNc1nc(N)c2nc(O)n(Cc3ccc(OC)nc3)c2n1
InChIKey: CZLMIMMJWDOSAG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 343.39, ALogP 1.78, HBA 9, HBD 3, PSA 124, QED 0.55
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCCc3ccccc3)c(=O)[nH]c12
InChIKey: KWGCCNJTWRSFKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [35S]GTP-gamma-S binding to human CB2 receptor expressed in CHO cells
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 422.53, ALogP 4.47, HBA 4, HBD 2, PSA 80.42, QED 0.45
Compound (SMILES): NCCCOc1c(Br)cc(C/C(=N/O)C(=O)NCCc2c[nH]c(N)n2)cc1Br
InChIKey: VZDKEGKTDBWXJY-QFEZKATASA-N
Target: Cytoplasmic dynein 1 heavy chain 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P38650
Assay: Inhibition of MT-stimulated ATPase activity of rat cytoplasmic dynein heavy chain motor domain
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 518.21, ALogP 1.98, HBA 7, HBD 5, PSA 151.64, QED 0.14
Compound (SMILES): CCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIKey: RPGDZCXCKFEJQK-YFVFXCHESA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Inhibition of D-glucose uptake mediated by PfHT expressed in Xenopus oocytes
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 320.43, ALogP 0.94, HBA 6, HBD 4, PSA 99.38, QED 0.42
Compound (SMILES): O=C(O)c1nc(C2CCCCC2)nc(O)c1O
InChIKey: SKQSAVBVNPPLAZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.24, ALogP 1.63, HBA 5, HBD 3, PSA 103.54, QED 0.72
Compound (SMILES): CCCCc1nc(O)c(O)c(C(=O)O)n1
InChIKey: YBRFAVRQCNIGPJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 212.21, ALogP 0.93, HBA 5, HBD 3, PSA 103.54, QED 0.69
Compound (SMILES): COc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: IIJJBBDVJOWKDH-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.53, ALogP 3.12, HBA 10, HBD 3, PSA 105.69, QED 0.43
Compound (SMILES): Oc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1O
InChIKey: SVEJYYUKKJRQCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 354.41, ALogP 5.24, HBA 2, HBD 4, PSA 72.04, QED 0.33
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C(N)=O)c1C
InChIKey: NPGOXGWCRIGMLD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.41, ALogP 2.69, HBA 7, HBD 2, PSA 128.7, QED 0.5
Compound (SMILES): CCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIKey: MLGMKKRBJHNJTO-DNLWUEFJSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Inhibition of D-glucose uptake mediated by PfHT expressed in Xenopus oocytes
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 334.45, ALogP 1.33, HBA 6, HBD 4, PSA 99.38, QED 0.4
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(-n4cccc4)nc3)cc1n2C1CC1
InChIKey: CELTZQLWQUANHI-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 418.45, ALogP 4.23, HBA 6, HBD 1, PSA 72.68, QED 0.48
Compound (SMILES): O=C(O)c1nc(Cc2ccccc2)nc(O)c1O
InChIKey: KKFDSUVIQPBLJU-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 246.22, ALogP 1.18, HBA 5, HBD 3, PSA 103.54, QED 0.75
Compound (SMILES): O=C(O)c1nc(-c2ccco2)nc(O)c1O
InChIKey: PAQPHTZYNPKGGZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 222.16, ALogP 0.85, HBA 6, HBD 3, PSA 116.68, QED 0.69
Compound (SMILES): O=C(O)c1nc(-c2nccs2)nc(O)c1O
InChIKey: NEMMZANCTYVVNM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 239.21, ALogP 0.71, HBA 7, HBD 3, PSA 116.43, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(-c3nc4cc(/C=C5\SC(=S)NC5=O)ccc4[nH]3)c2O)cc1
InChIKey: YLCVWLCPRAQOLM-HMAPJEAMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity as induced proliferation in Ba/F3-hTpoR murine lymphocyte expressing human TPOR
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.63, ALogP 6.39, HBA 5, HBD 3, PSA 78.01, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-GIVPXCGWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N(C(=O)Nc4ccc(Cl)cn4)C(=O)Nc4ccc(Cl)cn4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LJGLCROUFKPYMM-RQXXJAGISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 617.41, ALogP 1.95, HBA 12, HBD 5, PSA 209.61, QED 0.21
Compound (SMILES): COc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)ccc1OCC(=O)O
InChIKey: JYCRIMXWSSQQKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.47, ALogP 5.3, HBA 3, HBD 3, PSA 87.34, QED 0.33
Compound (SMILES): NCCCCCCNC(=O)c1c(O)oc2ccccc2c1=O
InChIKey: VPDUBFFUZQNEQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.35, ALogP 1.75, HBA 5, HBD 3, PSA 105.56, QED 0.68
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cncc(C4CCCCN4)c3)cc1n2C1CC1
InChIKey: JWMUMIGYFFWLMX-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.51, ALogP 4.26, HBA 6, HBD 2, PSA 79.78, QED 0.5
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cncc(C4CCCN4)c3)cc1n2C1CC1
InChIKey: PKNYPDGLXFTOPX-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.49, ALogP 3.87, HBA 6, HBD 2, PSA 79.78, QED 0.53
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: ZILGGGDRKNJYPR-XQUALCHDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 19.75 nM (pChEMBL 7.699999809265137)
Descriptors: MW 636.71, ALogP -1.59, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: AKCBRQLOMNHFCW-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 496.31, ALogP 1.53, HBA 9, HBD 5, PSA 163.52, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-NRSPTQNISA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat cathepsin K
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): Fc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(F)cc3)n2)cc1
InChIKey: XARHVILHYGKXGM-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.46, ALogP 3.38, HBA 8, HBD 3, PSA 87.23, QED 0.5
Compound (SMILES): Fc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(F)c(F)c3)n2)cc1F
InChIKey: YCKLWZMFVZCYMM-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 463.44, ALogP 3.66, HBA 8, HBD 3, PSA 87.23, QED 0.44
Compound (SMILES): Cc1cc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)ccn1
InChIKey: QGJKIWOORSAWIP-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 367.41, ALogP 3.75, HBA 5, HBD 1, PSA 67.75, QED 0.59
Compound (SMILES): COCCCNS(=O)(=O)c1ccc(Oc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1
InChIKey: GGDDMALZGZOATQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 483.5, ALogP 2.98, HBA 8, HBD 3, PSA 139.23, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(C#CCCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SDALNHRMLOKYJO-YRIIQKNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 599.65, ALogP 2.61, HBA 10, HBD 5, PSA 172.75, QED 0.14
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: IOFQQTJQYQEUFO-KEOOTSPTSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 863.95, ALogP -2.91, HBA 13, HBD 12, PSA 381.63, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: MCKCVIDASJTQSU-TYPHKJRUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat cathepsin K
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)CC1
InChIKey: ZJFOKCJSDQHKEQ-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 397.43, ALogP 3.39, HBA 7, HBD 2, PSA 69.21, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(-c3nc4cc(/C=C5\SC(=S)NC5=O)ccc4[nH]3)c2)cc1
InChIKey: ZDLZBIIOVKVDFC-UCQKPKSFSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity as induced proliferation in Ba/F3-hTpoR murine lymphocyte expressing human TPOR
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 469.64, ALogP 6.68, HBA 4, HBD 2, PSA 57.78, QED 0.26
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCO)cc1OC
InChIKey: KLRPNKULBJOGEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.43, ALogP 2.66, HBA 6, HBD 2, PSA 96.3, QED 0.67
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1ccc2c(c1)c(=O)c(/C(O)=C/C(=O)C(=O)OCC)cn2Cc1ccc(F)cc1
InChIKey: FEQKTDZLVBIVIV-YFBGDSSHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of MgCl2 by plate-based electrochemiluminescent assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 537.5, ALogP 3.25, HBA 10, HBD 2, PSA 149.2, QED 0.17
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc2c(c1)c(=O)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: YZJHFZGURSEKJH-LVTUVZGMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of MgCl2 by plate-based electrochemiluminescent assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.39, ALogP 2.29, HBA 8, HBD 4, PSA 171.2, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-GIVPXCGWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibition of rabbit cathepsin K
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CCCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIKey: HGLUMQANJFGJJO-VQVIJEGRSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Inhibition of D-glucose uptake mediated by PfHT expressed in Xenopus oocytes
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 348.48, ALogP 1.72, HBA 6, HBD 4, PSA 99.38, QED 0.38
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: JNVMCWLQXGNYMA-JCOPYZAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 465.58, ALogP 6.3, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1cccs1
InChIKey: UPMXZKWLZAWDRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.5, ALogP 3.34, HBA 6, HBD 1, PSA 60.85, QED 0.75
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccnc(CO)c3)cc1n2C1CC1
InChIKey: XWEKHFOAUICQEU-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 383.4, ALogP 2.93, HBA 6, HBD 2, PSA 87.98, QED 0.57
Compound (SMILES): Cc1cc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc(C)n1
InChIKey: CPWIIFYGKOXEBI-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 381.43, ALogP 4.06, HBA 5, HBD 1, PSA 67.75, QED 0.57
Compound (SMILES): O=C1NC(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C1=O
InChIKey: MUHRCQVERAKWFB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 339.26, ALogP 1.3, HBA 6, HBD 2, PSA 135.48, QED 0.37
Compound (SMILES): C[C@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)C(=O)O
InChIKey: WOORERZMTSEMTL-GNAFDRTKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 463.61, ALogP 7.37, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): Cc1ccc(-c2cccc(-c3nc4cc(/C=C5\SC(=S)NC5=O)ccc4[nH]3)n2)cc1C
InChIKey: QXHZPBCBOBBHAN-MTJSOVHGSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity as induced proliferation in Ba/F3-hTpoR murine lymphocyte expressing human TPOR
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.57, ALogP 5.4, HBA 5, HBD 2, PSA 70.67, QED 0.33
Compound (SMILES): COc1ncc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c(OC)n1
InChIKey: JWJQLQKELHKOTI-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 414.42, ALogP 2.85, HBA 8, HBD 1, PSA 99.1, QED 0.55
Compound (SMILES): C[C@@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.O=C(O)C(=O)O
InChIKey: WOORERZMTSEMTL-BQAIUKQQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 463.61, ALogP 7.37, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2[nH]c(-c3cccc(-c4ccc(Cl)c(Cl)c4)n3)nc2c1
InChIKey: NAZMFMNJGANGHD-OCKHKDLRSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity as induced proliferation in Ba/F3-hTpoR murine lymphocyte expressing human TPOR
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.41, ALogP 6.09, HBA 5, HBD 2, PSA 70.67, QED 0.27
Compound (SMILES): Nc1c(C(=O)c2ccc(CCCN3CCOCC3)cc2)cnn1-c1ccc(F)cc1
InChIKey: IPBMAILATSMSGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.48, ALogP 3.09, HBA 6, HBD 1, PSA 73.38, QED 0.61
Compound (SMILES): C=CCN1CCn2cc(C(=O)OC(C)C(C)(C)C)c(C)c2C1=O
InChIKey: DJWWZIMSVRVAGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.42, ALogP 3.03, HBA 4, HBD 0, PSA 51.54, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-JBACZVJFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat cathepsin K
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CCCN1CCn2cc(C(=O)OC(C)C(C)(C)C)c(C)c2C1=O
InChIKey: GKRIBFAJDAFJCM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.43, ALogP 3.25, HBA 4, HBD 0, PSA 51.54, QED 0.8
Compound (SMILES): Cc1c(C(=O)OC(C)C(C)(C)C)cn2c1C(=O)N(Cc1ccccc1)CC2
InChIKey: JQDCGBZGFDCDFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.48, ALogP 4.04, HBA 4, HBD 0, PSA 51.54, QED 0.77
Compound (SMILES): COC(=O)c1cc(C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O)cc([N+](=O)[O-])c1
InChIKey: FUZZVEDEBANLPL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 397.3, ALogP 1.09, HBA 8, HBD 2, PSA 161.78, QED 0.25
Compound (SMILES): Cc1c(C(=O)OC(C)C(C)(C)C)cn2c1C(=O)N(CC(F)F)CC2
InChIKey: ZKWKQGDAQGGHMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 342.39, ALogP 3.11, HBA 4, HBD 0, PSA 51.54, QED 0.79
Compound (SMILES): Cc1ccc(N(c2ccccc2)c2ccccc2CN(C)C)c(N)c1
InChIKey: NBVSCHGTCFRUCS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against SERT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 331.46, ALogP 5.11, HBA 3, HBD 1, PSA 32.5, QED 0.66
Compound (SMILES): Nc1c(C(=O)c2ccccc2)cnn1-c1ccccc1F
InChIKey: TZZOGRXWJWQZMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 281.29, ALogP 2.82, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): O=C(Nc1cccc2c1C(=O)C(=O)NC2=O)OCc1ccccc1
InChIKey: YTPPVXLJEJWIHN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 324.29, ALogP 1.89, HBA 5, HBD 2, PSA 101.57, QED 0.66
Compound (SMILES): CC(=O)OC(C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1
InChIKey: NKBDSMREMMRFSI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.33, ALogP 1.38, HBA 6, HBD 2, PSA 118.64, QED 0.48
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CC3=Cc4ccccc4CC3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: GEBDYHRDARRAJZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 473.61, ALogP 7.2, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): COc1ccc(-n2ncc(C(=O)c3ccccc3)c2N)cc1
InChIKey: VUJADEWYMKRZLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 293.33, ALogP 2.69, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): COc1ccccc1-n1ncc(C(=O)c2ccccc2)c1N
InChIKey: WIYLORBEKWAYGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 293.33, ALogP 2.69, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc2c1C(=O)C(=O)NC2=O
InChIKey: HTPSMKIDMSJMJQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 353.29, ALogP 1.23, HBA 6, HBD 2, PSA 135.48, QED 0.37
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: KGRXCESVCIYMSX-IMMIMJPRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 461.6, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: BKDUJUHYNZMWOZ-ZUIKHJCVSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 979.08, ALogP -3.61, HBA 14, HBD 13, PSA 433.79, QED 0.04
Compound (SMILES): Nc1c(C(=O)c2cccc(OCCN3CCOCC3)c2)cnn1-c1ccc(F)cc1
InChIKey: AZPXSGWGNRAGOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.45, ALogP 2.54, HBA 7, HBD 1, PSA 82.61, QED 0.6
Compound (SMILES): Nc1c(C(=O)c2cccc(CCCN3CCOCC3)c2)cnn1-c1ccc(F)cc1
InChIKey: UGLOHEBRMNZKKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 408.48, ALogP 3.09, HBA 6, HBD 1, PSA 73.38, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC2C3CC4CC(C3)CC2C4)c2ccccc12)C(=O)O
InChIKey: VEGZKBKISJJLJC-FCVZMFCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1212.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LHFDBKUCTFELLO-WMRIFXDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1034.14
Compound (SMILES): O=P(O)(O)OCC[C@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: UYDQUDLNEPVDDF-JAJWTYFOSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonistic potency at rat IP3 type 1 receptor expressed in chicken DT40 cells
Measurement: EC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 448.15, ALogP -2.44, HBA 9, HBD 8, PSA 249.97, QED 0.17
Compound (SMILES): O=P(O)(O)OCCC[C@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: IWTHYJFNJFRJKQ-SYHAXYEDSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonistic potency at rat IP3 type 1 receptor expressed in chicken DT40 cells
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 462.17, ALogP -2.05, HBA 9, HBD 8, PSA 249.97, QED 0.13
Compound (SMILES): CCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIKey: VWANJXMZSUDWPT-LSGALXMHSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Inhibition of D-glucose uptake mediated by PfHT expressed in Xenopus oocytes
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.37, ALogP 0.16, HBA 6, HBD 4, PSA 99.38, QED 0.45
Compound (SMILES): Cc1c(C(=O)OC(C)C(C)(C)C)cn2c1C(=O)N(CCCN1C(=O)c3ccccc3C1=O)CC2
InChIKey: ROMSHOSVARFTHC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.55, ALogP 3.53, HBA 6, HBD 0, PSA 88.92, QED 0.48
Compound (SMILES): COCCN1CCn2cc(C(=O)OC(C)C(C)(C)C)c(C)c2C1=O
InChIKey: PTOXHVBQNRVWOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.43, ALogP 2.49, HBA 5, HBD 0, PSA 60.77, QED 0.78
Compound (SMILES): O=C1NC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2C1=O
InChIKey: LSDAZQSCMLSVKU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 312.26, ALogP 1.53, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): COc1cccc2cc(-c3csc(Nc4cccc(O)c4)n3)c(=O)oc12
InChIKey: AVDMMGYBRLCTFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.4, ALogP 4.37, HBA 7, HBD 2, PSA 84.59, QED 0.52
Compound (SMILES): NCc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cn1
InChIKey: XTYLBWGLTSGVFN-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.42, ALogP 2.9, HBA 6, HBD 2, PSA 93.77, QED 0.57
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: ORSHMSRLUFJYGO-ZIUUJSQJSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 963.08, ALogP -2.62, HBA 14, HBD 13, PSA 410.73, QED 0.06
Compound (SMILES): NCCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIKey: PGYCOFUREUQZPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 324.36, ALogP 2.33, HBA 5, HBD 2, PSA 86.93, QED 0.71
Compound (SMILES): Clc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: MBHZGLCJWURYFK-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.37, ALogP 4.41, HBA 8, HBD 3, PSA 87.23, QED 0.46
Compound (SMILES): Clc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccccc3)n2)cc1
InChIKey: TYTFAOQPMRDEDD-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 425.92, ALogP 3.76, HBA 8, HBD 3, PSA 87.23, QED 0.5
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc([S+]([O-])Cc4cncn4CCC)cc2)CCN3CC(C)C)cc1
InChIKey: RRVNVNTZDUESSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from CCR5 expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 682.93, ALogP 8.35, HBA 7, HBD 1, PSA 91.68, QED 0.09
Compound (SMILES): NCCCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13
InChIKey: QEWPVAOWLNMLRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 411.46, ALogP 1, HBA 9, HBD 6, PSA 145.66, QED 0.18
Compound (SMILES): CCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIKey: MXTIKRRLSKYJTR-ARJVPZMDSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Inhibition of D-glucose uptake mediated by PfHT expressed in Xenopus oocytes
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 306.4, ALogP 0.55, HBA 6, HBD 4, PSA 99.38, QED 0.44
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: HTUOZMPJQLQORT-IRGGMKSGSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 935.03, ALogP -3.4, HBA 14, HBD 13, PSA 410.73, QED 0.06
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(NC(=O)Cc3ccc4c(c3)OCO4)c(O)nc12
InChIKey: SFZJMRPQOQJFGI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [35S]GTP-gamma-S binding to human CB2 receptor expressed in CHO cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.48, ALogP 4.43, HBA 7, HBD 2, PSA 99.14, QED 0.48
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3c[nH]c4ccccc34)c(O)nc12
InChIKey: BJPGFJGFWVSBRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [35S]GTP-gamma-S binding to human CB2 receptor expressed in CHO cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.54, ALogP 4.97, HBA 5, HBD 3, PSA 96.47, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: QAYABLFYSHKUBR-QKFZZCAYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 690.68, ALogP -0.79, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: QAYABLFYSHKUBR-ULBBTDGDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 7237.9 nM (pChEMBL 5.139999866485596)
Descriptors: MW 690.68, ALogP -0.79, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@]1(Cc1ccccc1)C(F)(F)F
InChIKey: IKBMFRHCMUKOBA-ZAUAPEEVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor
Measurement: IC50 = 704.4 nM (pChEMBL 6.150000095367432)
Descriptors: MW 704.71, ALogP -0.66, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: TUOOEJAUOYDGGA-BWBQVKFQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 909.06, ALogP -0.2, HBA 9, HBD 11, PSA 340.97, QED 0.04
Compound (SMILES): N[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIKey: XQOCAAJLFFVLEP-QDSLRZTOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.6, ALogP 5.74, HBA 3, HBD 1, PSA 38.49, QED 0.42
Compound (SMILES): COc1cc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C3(CCCCC3)NC2=O)ccc1O
InChIKey: KHKKTONKFOYPAS-SLQVUNOOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 964.11, ALogP -2.1, HBA 13, HBD 11, PSA 379.7, QED 0.1
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: CXBBLGYLOAZXJT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 395.37, ALogP 1.51, HBA 6, HBD 3, PSA 130.67, QED 0.5
Compound (SMILES): O=C(CCCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: PETLWZBTOJWCLE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 294.69, ALogP 1.1, HBA 4, HBD 2, PSA 92.34, QED 0.49
Compound (SMILES): O=C(CCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: XNELIBGPKZNEOG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 280.67, ALogP 0.71, HBA 4, HBD 2, PSA 92.34, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)cc1
InChIKey: TWKJLDKKQAATOP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.37, ALogP 1.51, HBA 6, HBD 3, PSA 130.67, QED 0.5
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: JWVUTJWCWBNVDW-CXJNCMCBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 868.01, ALogP -0.65, HBA 9, HBD 11, PSA 326.56, QED 0.04
Compound (SMILES): O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: YJZSUCFGHXQWDM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 5147 nM (pChEMBL 5.289999961853027)
Descriptors: MW 393.48, ALogP 4.84, HBA 5, HBD 3, PSA 78.79, QED 0.5
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: UHCXNXMBPAFWDS-VRHOQGROSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 937.12, ALogP -0.41, HBA 9, HBD 12, PSA 362.28, QED 0.04
Compound (SMILES): COc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1
InChIKey: OTSSFDPOZPHLHY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 395.37, ALogP 1.51, HBA 6, HBD 3, PSA 130.67, QED 0.5
Compound (SMILES): O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)Nc1ccc(F)cc1
InChIKey: JPTRMYRZRUNJML-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 383.33, ALogP 1.64, HBA 5, HBD 3, PSA 121.44, QED 0.54
Compound (SMILES): CCOC(=O)C(=O)/C=C(\O)c1ccc2ncc(/C(O)=C/C(=O)C(=O)OCC)c(O)c2c1
InChIKey: PJIJFXCCWXUGMR-SRKDFGFSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of MgCl2 by plate-based electrochemiluminescent assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 429.38, ALogP 2, HBA 10, HBD 3, PSA 160.32, QED 0.24
Compound (SMILES): Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1
InChIKey: IJDQETGUEUJVTB-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 371.37, ALogP 1.56, HBA 7, HBD 3, PSA 110.6, QED 0.54
Compound (SMILES): CCOc1cccc(NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O)c1
InChIKey: DWNPHMGUKDVJTL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 409.4, ALogP 1.9, HBA 6, HBD 3, PSA 130.67, QED 0.47
Compound (SMILES): Nc1c(C(=O)c2cccc(C(O)(CO)CO)c2)cnn1-c1ccc(F)cc1
InChIKey: KQHTUTITZRQSRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 371.37, ALogP 1, HBA 7, HBD 4, PSA 121.6, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIKey: IYNMVGGOTRCWGJ-CHAGIDMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1134.25
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O
InChIKey: RBNPCZIQGBMFDV-FPWNPRTMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1076.17
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](C[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
InChIKey: AHBGPGQCHBLGKD-SHRKUEKSSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonistic potency at rat IP3 type 1 receptor expressed in chicken DT40 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 667.35, ALogP -3.14, HBA 16, HBD 10, PSA 349.05, QED 0.11
Compound (SMILES): COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
InChIKey: JUZYLCPPVHEVSV-LJQANCHMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 447.89, ALogP 4.28, HBA 5, HBD 2, PSA 88.76, QED 0.56
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc[nH]3)cc1n2C1CC1
InChIKey: FKWGLPTZAGIYTG-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.37, HBA 4, HBD 2, PSA 70.65, QED 0.59
Compound (SMILES): Nc1c(C(=O)c2cccc(OC[C@H](O)CO)c2)cnn1-c1ccc(F)cc1
InChIKey: IJDQETGUEUJVTB-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.37, ALogP 1.56, HBA 7, HBD 3, PSA 110.6, QED 0.54
Compound (SMILES): O=S(=O)(NCc1ccco1)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCc3ccco3)ccc1-2
InChIKey: HWWHZSNJWALPOF-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 484.56, ALogP 3.4, HBA 6, HBD 2, PSA 118.62, QED 0.35
Compound (SMILES): Oc1ccc2ccccc2c1O
InChIKey: NXPPAOGUKPJVDI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) using DiFMUP substrate incubated for 2 hrs
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 160.17, ALogP 2.25, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): Oc1cc(O)c2ccccc2c1
InChIKey: XOOMNEFVDUTJPP-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 160.17, ALogP 2.25, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): Cc1ccc(C(O)c2ccccc2CN(C)C)c(N)c1
InChIKey: ZXSCHWNAHIGTOP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against SERT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 270.38, ALogP 2.72, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: STHTUYXXUBUJIE-NMIKHESWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 830, ALogP 0.04, HBA 8, HBD 10, PSA 297.88, QED 0.06