lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3nc4ccccc4o3)[nH]c(=O)c2Cl)c1
InChIKey: OUVWKUKGERGVBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase K103N mutant
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.26, ALogP 5.27, HBA 5, HBD 1, PSA 91.91, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3ccccn3)[nH]c(=O)c2Cl)c1
InChIKey: GIBAAGPVYLSKSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase K103N mutant
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 386.24, ALogP 4.53, HBA 4, HBD 1, PSA 78.77, QED 0.7
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3cccnc3)[nH]c(=O)c2Cl)c1
InChIKey: AAMLKUANSMSCLF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase K103N mutant
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.24, ALogP 4.53, HBA 4, HBD 1, PSA 78.77, QED 0.7
Compound (SMILES): CCn1nccc1CNc1cnc2[nH]c(C(=O)OC)cc2c1
InChIKey: KENHMYXWDPBTAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 299.33, ALogP 2.18, HBA 6, HBD 2, PSA 84.83, QED 0.71
Compound (SMILES): COC(=O)c1cc2cc(NCc3ccc4[nH]ccc4c3)cnc2[nH]1
InChIKey: CSGDMICHMNNVRM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 320.35, ALogP 3.44, HBA 4, HBD 3, PSA 82.8, QED 0.5
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3ccncc3)[nH]c(=O)c2Cl)c1
InChIKey: RVCMMFMWSZSTMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase K103N mutant
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 386.24, ALogP 4.53, HBA 4, HBD 1, PSA 78.77, QED 0.7
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(CCc3cccc(Cl)c3)[nH]c(=O)c2Cl)c1
InChIKey: AIQIHWBTHPEFQU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of NNRTI-resistant HIV-1 LAI reverse transcriptase K103N mutant
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.7, ALogP 5.78, HBA 3, HBD 1, PSA 65.88, QED 0.57
Compound (SMILES): COC(=O)c1cc2cc(NCc3cc4nc[nH]c4cc3C)cnc2[nH]1
InChIKey: XKESCVSLVRLBPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 335.37, ALogP 3.15, HBA 5, HBD 3, PSA 95.69, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIKey: PCBCIXWBAPIVDV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis
Measurement: EC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 218.55, ALogP 1.86, HBA 5, HBD 1, PSA 106.51, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(Cl)c1O
InChIKey: NJOGBEJNDBBDIZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 253, ALogP 2.52, HBA 5, HBD 1, PSA 106.51, QED 0.64
Compound (SMILES): COc1cc(Nc2nc3n(n2)C(C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1
InChIKey: CJXDCAHFYNJPTI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase in HEK-APPswe cells assessed as amyloid beta42 production by electrochemiluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.51, ALogP 4.02, HBA 8, HBD 1, PSA 90.1, QED 0.48
Compound (SMILES): COC(=O)c1cc2cc(NCc3ccccc3Br)cnc2[nH]1
InChIKey: MOEQLLUONDJIIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 360.21, ALogP 3.72, HBA 4, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): COC(=O)c1cc2cc(NCc3ccccc3C)cnc2[nH]1
InChIKey: ONXVBFWIQSGWAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 295.34, ALogP 3.27, HBA 4, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): COC(=O)c1cc2cc(NCc3ccccc3C(F)(F)F)cnc2[nH]1
InChIKey: MFAPLYWBOUSVJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 349.31, ALogP 3.98, HBA 4, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): COC(=O)c1cc2cc(NCc3ccccc3OC)cnc2[nH]1
InChIKey: XHNJVFQIMAESOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 311.34, ALogP 2.97, HBA 5, HBD 2, PSA 76.24, QED 0.71
Compound (SMILES): COC(=O)c1cc2cc(NCc3c(Cl)cccc3Cl)cnc2[nH]1
InChIKey: DJCLBOJZORFUMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 350.21, ALogP 4.27, HBA 4, HBD 2, PSA 67.01, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc(C(=C(Cl)Cl)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: VZHWDFOBMSXVGL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.13, ALogP 3.93, HBA 10, HBD 2, PSA 213.02, QED 0.47
Compound (SMILES): CC(C)(c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: XGDRLUOCCGMFEF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole cell dynamic mass redistribution after 50 mins by resonant waveguide grating biosensor analysis
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 408.28, ALogP 3.06, HBA 10, HBD 2, PSA 213.02, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)B1O[C@@H]2[C@H]3CC[C@H](C3(C)C)[C@]2(C)O1
InChIKey: ZPCJETCKXFKNQU-GMRPQCPKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta5 subunit (unknown origin)
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 681.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)B(O)O
InChIKey: BJJCLDNVNAULGO-GNKBHMEESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta5 subunit (unknown origin)
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 547.47
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
InChIKey: PNQKGQJZPWPRDM-DZKIICNBSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of full length human NOX4 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.27, ALogP 4.94, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)ccc(Br)c12
InChIKey: LQZVTORZIAYQLZ-XEZPLFJOSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 399.17, ALogP 5.7, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1ccccc12
InChIKey: ZVZCYSQBQLWXCC-HRCADAONSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.38, ALogP 4.18, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
InChIKey: NVFMZIRQCMFQLH-DZKIICNBSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of full length human NOX4 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.29, ALogP 5.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3ccccc3[C@H](CC2(C)C)N1Cc1cccc(F)c1
InChIKey: JRZVZOJLFGFLMZ-RJGXRXQPSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of full length human NOX4 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.49, ALogP 6.23, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(-c4nn[nH]n4)c3)ccc12
InChIKey: UEWMYTIDOPPABK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1-catalyzed cofilin phosphorylation in human ZR-75-1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.39, ALogP 3.27, HBA 7, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(C(=O)NCCc4cccnc4)c3)ccc12
InChIKey: CWTWMAPTTBKMQQ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1-catalyzed cofilin phosphorylation in human ZR-75-1 cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 425.52, ALogP 4.46, HBA 6, HBD 2, PSA 93.79, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1N
InChIKey: AVCKKAMWFINFOA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC-1 (unknown origin) using (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 354.45, ALogP 3.77, HBA 4, HBD 4, PSA 110.24, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: PNRVAHOSWLWYPO-QJUVDKAYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of Heparanase-1 (unknown origin) by HTRF method
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 690.78, ALogP 5.23, HBA 11, HBD 7, PSA 220.51, QED 0.05
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccnc2ccccc12
InChIKey: KDFQIICGIIYXMB-GNKBHMEESA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.45, ALogP 7.4, HBA 2, HBD 0, PSA 16.13, QED 0.38
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1c[nH]c2ccccc12
InChIKey: FVPRTPRXRXZWDJ-LSQMVHIFSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.44, ALogP 7.34, HBA 1, HBD 1, PSA 19.03, QED 0.41
Compound (SMILES): CCNC(=O)Nc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIKey: XKNKSXHITXPWPU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1-catalyzed cofilin phosphorylation in human ZR-75-1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.45, ALogP 4.24, HBA 5, HBD 3, PSA 92.93, QED 0.51
Compound (SMILES): CCCCCCCCCCC[C@]1(CO)CCCC(=O)O[C@](CO)(CCCCCCCCCCC)CCCC(=O)O1
InChIKey: OTCVHAIYZWVNGN-KKLWWLSJSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human N-terminal His6-tagged SIRT-2 using ZMAL as substrate after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 568.88, ALogP 8.73, HBA 6, HBD 2, PSA 93.06, QED 0.1
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C2O)[C@@]1(C)CCC=C(C)C
InChIKey: XIKKSUTXFFVDEF-KKTLUXFMSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT-1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 670.93, ALogP 10.79, HBA 6, HBD 3, PSA 111.9, QED 0.06
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccc2c(c1)OCO2
InChIKey: HGDCMADSQGQRPQ-SKPFHBQLSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of full length human NOX4 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.41, ALogP 6.58, HBA 3, HBD 0, PSA 21.7, QED 0.49
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cc(C)on1
InChIKey: WKNXZUINXIXXGC-ZJOUEHCJSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of full length human NOX4 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.38, ALogP 6.15, HBA 3, HBD 0, PSA 29.27, QED 0.56
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cccc(F)c1
InChIKey: FTMDWWFQMQJEKJ-FUDKSRODSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of full length human NOX4 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.39, ALogP 6.99, HBA 1, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1CCCCC
InChIKey: OPJZVCVVRSRNPP-ZJOUEHCJSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.41, ALogP 6.84, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cccs1
InChIKey: GXTLCDIQINFHFF-ZJOUEHCJSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.43, ALogP 6.92, HBA 2, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(-c3ccc(Cl)c(Cl)c3)cccc12
InChIKey: VDDOYZHUPMVKNZ-ONTIZHBOSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of full length human NOX4 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.37, ALogP 7.15, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(-c4ccc(Cl)c(Cl)c4)cccc3[C@H](CC2(C)C)N1Cc1ccc2c(c1)OCO2
InChIKey: IJCLLFSQOMIXGM-JCGRVDTESA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.5, ALogP 8.79, HBA 3, HBD 0, PSA 21.7, QED 0.31
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(-c4ccc(Cl)c(Cl)c4)cccc3[C@H](CC2(C)C)N1CCCCC
InChIKey: FCRYRXHPYYDEHM-KLJDGLGGSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of full length human NOX4 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.5, ALogP 9.06, HBA 1, HBD 0, PSA 3.24, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: RGOFIFHQAOWKKW-HWFADAJJSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human full length GST-tagged MDMX expressed in Escherichia coli TG1 after 15 mins by ELISA
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1558.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: MWPPEGDTBLUYFE-RNXBIMIWSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin)
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1940.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: IAOFKRFVYOFYTI-KEQPWATNSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of p53 binding to MDMX (unknown origin) after 30 mins by SPR analysis
Measurement: Kd = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1427.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)O
InChIKey: SXLWWOLTZGYRCF-GGSWTDISSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (24 to 108) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1950.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MRQDWDIJTZRBOJ-DVDFEGPYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1384.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@H](Cc1cccc(Cl)c1Cl)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: JPEZCSDZKVWGNN-BBVCEQHHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human MDMX
Measurement: Kd = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1566.73
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1S(C)(=O)=O
InChIKey: CPSMRACROQFVFP-ZOBUZTSGSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of full length human NOX4 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.37, ALogP 4.61, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: GZMCRXQGKJRDGQ-ONTIZHBOSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.43, ALogP 6.18, HBA 2, HBD 0, PSA 37.38, QED 0.49
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3ccccc3C)cnc2[nH]1
InChIKey: NSRFIEYUXOOISZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.33, ALogP 2.91, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3ccccc3C(F)(F)F)cnc2[nH]1
InChIKey: SIUOVOCGMYQPIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.3, ALogP 3.62, HBA 4, HBD 2, PSA 84.08, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(N)=O)CC1
InChIKey: GXBCYNLXKSUPBH-RCWIFLETSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human MDMX expressed in Escherichia coli BL21 Rosetta (DE3) after 10 mins by isothermal titration calorimetry
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1175.31
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O
InChIKey: DFSDBFJUWANYES-RLUWCVMFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human recombinant full-length N-terminal His6-tagged MDMX expressed in Escherichia coli BL21(DE3) by fluorescence polarization assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2109.47
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: SZBSPSRPLBIUIJ-UVHRDVFNSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD-2 (unknown origin)
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 890.04, ALogP 3.08, HBA 12, HBD 8, PSA 286.97, QED 0.02
Compound (SMILES): O=C(Nc1cnc2[nH]c(Cc3ccc[nH]3)cc2c1)c1ccccc1Br
InChIKey: DZJWVPHWQSPJDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 395.26, ALogP 4.5, HBA 2, HBD 3, PSA 73.57, QED 0.48
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3c(F)cccc3OC)cnc2[nH]1
InChIKey: FCDMJPPRJSFFRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 343.31, ALogP 2.75, HBA 5, HBD 2, PSA 93.31, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2[C@H]3CC[C@H](C3(C)C)[C@]2(C)O1
InChIKey: PBBBHBNSQSQAOY-DILGIRFJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta5 subunit (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 665.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: WXSBJLWLFBBGKF-LSQMVHIFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta5 subunit (unknown origin)
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 531.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cnccn1)B1O[C@@H]2[C@H]3CC[C@H](C3(C)C)[C@]2(C)O1
InChIKey: UCRIGFMMGLHGLL-WXCTUJBXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta5 subunit (unknown origin)
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 715.7
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3ccccc3Br)cnc2[nH]1
InChIKey: OEYPDGZCSFPTBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 44.56 nM (pChEMBL 7.349999904632568)
Descriptors: MW 374.19, ALogP 3.36, HBA 4, HBD 2, PSA 84.08, QED 0.69
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2[nH]1
InChIKey: INHKTKGJEIKALZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 364.19, ALogP 3.91, HBA 4, HBD 2, PSA 84.08, QED 0.69
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3c(C)cccc3Cl)cnc2[nH]1
InChIKey: UVFLAWMNLLGDNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 343.77, ALogP 3.56, HBA 4, HBD 2, PSA 84.08, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cnccn1)B(O)O
InChIKey: RMFKLORSJSUOQK-YCVJPRETSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta5 subunit (unknown origin)
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 581.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2[C@H]3CC[C@H](C3(C)C)[C@]2(C)O1
InChIKey: RQIWQYUIRUJXFC-DILGIRFJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta5 subunit (unknown origin)
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 681.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: SQZHZWUWEIEQQF-LSQMVHIFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta5 subunit (unknown origin)
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 547.42
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC
InChIKey: RKKFQJXGAQWHBZ-YVLHZVERSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human recombinant MDMX (1 to 185) after 30 mins by fluorescence polarization assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 428.87, ALogP 4.1, HBA 6, HBD 0, PSA 77.43, QED 0.49
Compound (SMILES): CN(C)CCCNC(=O)c1cc2cc(NC(=O)c3ccccc3Br)cnc2[nH]1
InChIKey: CYOZJGAFKCEXBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.33, ALogP 3.26, HBA 4, HBD 3, PSA 90.12, QED 0.49
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(NC=O)c3)ccc12
InChIKey: GKSRMGJFURDBHH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 320.38, ALogP 3.66, HBA 5, HBD 2, PSA 80.9, QED 0.56
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(NC(=O)N4CCCC4)c3)ccc12
InChIKey: NXEVMWHFSSQBGY-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1-catalyzed cofilin phosphorylation in human ZR-75-1 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 389.48, ALogP 4.72, HBA 5, HBD 2, PSA 84.14, QED 0.52
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H]1CC(=O)O
InChIKey: HMHPAFJEDLYRGO-DZSWIPIPSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist activity at human mGluR1 receptor expressed in HEK cells
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 159.14, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]1CC(=O)O
InChIKey: HMHPAFJEDLYRGO-CVYQJGLWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-LY341495 from human mGluR2 receptor expressed in HEK cells
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 159.14, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): Cl.N[C@]1(C(=O)O)C[C@H]1Cc1nsnc1O
InChIKey: LMDKZMGPXHHZST-ASWTZPABSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Displacement of [3H]-Quisqualate from human mGluR1 receptor expressed in HEK cells
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 215.23, ALogP -0.41, HBA 6, HBD 3, PSA 109.33, QED 0.63
Compound (SMILES): N=C(N)NCC[C@H]1C[C@@]1(N)C(=O)O
InChIKey: SJCQOUKXTRRVOR-FFWSUHOLSA-N
Target: G-protein coupled receptor family C group 6 member A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4Z6
Assay: Agonist activity at mouse GPRC6A expressed in human tsA201 cells coexpressing GalphaqG66D after 30 mins by inositol phosphate turnover assay
Measurement: EC50 = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 186.22, ALogP -1.34, HBA 3, HBD 5, PSA 125.22, QED 0.27
Compound (SMILES): CN1CCN(C(=O)Nc2cccc(-c3ccc4c(c3)sc3c(N)ncnc34)c2)CC1
InChIKey: OYYKGCKVVURSQO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1-catalyzed cofilin phosphorylation in human ZR-75-1 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.53, ALogP 3.87, HBA 6, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIKey: IWAGHIAOERSNDT-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1-catalyzed cofilin phosphorylation in human ZR-75-1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.38, ALogP 3.19, HBA 5, HBD 2, PSA 94.89, QED 0.59
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(C(=O)NCC(=O)N4CCOCC4)c3)ccc12
InChIKey: WHUBHFOPVAPFDR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 447.52, ALogP 2.68, HBA 7, HBD 2, PSA 110.44, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccccc3)nn2)c1
InChIKey: XFBZAGGLERWKQC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC-3 (unknown origin) using (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.59, ALogP 5.43, HBA 6, HBD 3, PSA 114.93, QED 0.19
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: UXMAYVMTBZDBGV-MZBLVXSRSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Binding affinity against human pepsin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 662.85, ALogP 1.19, HBA 8, HBD 6, PSA 185.98, QED 0.15
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)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: MGPPGHOYFKVPCB-YIZWONDUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 < 0.01 nM (pChEMBL 11)
Descriptors: MW 983.14, ALogP -0.83, HBA 11, HBD 13, PSA 375.89, QED 0.04
Compound (SMILES): O=C(CC(=O)c1c[nH]c2ccccc12)c1nnn[nH]1
InChIKey: MDDSGQRWLCNBFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay in experiment 1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 255.24, ALogP 1.14, HBA 5, HBD 2, PSA 104.39, QED 0.54
Compound (SMILES): O=C(CC(=O)c1c[nH]c2ccc(F)cc12)c1nnn[nH]1
InChIKey: QJPDDNRHGYUZCQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 273.23, ALogP 1.28, HBA 5, HBD 2, PSA 104.39, QED 0.55
Compound (SMILES): O=C(O)c1ccc2[nH]cc(C(=O)CC(=O)c3nnn[nH]3)c2c1
InChIKey: DWIOZLFAULJRHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.25, ALogP 0.83, HBA 6, HBD 3, PSA 141.69, QED 0.47
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3CCOC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HEEIJMKNGCBREX-YLORGWFDSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 933.18, ALogP 5.31, HBA 12, HBD 3, PSA 194.8, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3CC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: LIZPNDYUGXUWGM-KFBZNEHSSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 903.16, ALogP 5.68, HBA 11, HBD 3, PSA 185.57, QED 0.26
Compound (SMILES): CC=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@@H]2SC1.O
InChIKey: ALYUMNAHLSSTOU-DAMPTMGFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.43, ALogP 0.71, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O
InChIKey: NUBQKPWHXMGDLP-VLLMTPSCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COc1c(N2C[C@@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl
InChIKey: IDIIJJHBXUESQI-RISSCEEYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.44, ALogP 2.37, HBA 6, HBD 2, PSA 83.8, QED 0.82
Compound (SMILES): CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-IMBTUZDBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: IIJDFXNUWZTHIM-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 4288 nM (pChEMBL 5.369999885559082)
Descriptors: MW 547.61, ALogP 7.07, HBA 5, HBD 2, PSA 114.47, QED 0.16
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@H]3CO)cc2)c1
InChIKey: NPUXORBZRBIOMQ-VWLOTQADSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.62, ALogP 4.5, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-HDICACEKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O
InChIKey: KJXSIXMJHKAJOD-LSDHHAIUSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 320.25, ALogP 0.89, HBA 8, HBD 6, PSA 147.68, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): CCC(C=C[C@@H]1OC(=O)C=C[C@H]1C)=C[C@H](C)CC=CC(C)=C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=CC(=O)O
InChIKey: YACHGFWEQXFSBS-GATJCGDRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 540.74, ALogP 6.78, HBA 5, HBD 2, PSA 100.9, QED 0.13
Compound (SMILES): CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-PXTKRBRSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): CC=C(C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCC)C[C@](C)(OC(C)=O)[C@@H]2[C@@H]1OC(=O)CCCCCCC
InChIKey: IXFPJGBNCFXKPI-AJGJHGKVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C
InChIKey: JGMOKGBVKVMRFX-NXMWLWCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.45, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): O=C([O-])[C@H]1C(=CCO)O[C@H]2CC(=O)N21.[Li+]
InChIKey: JMRXTGCDVQLAFM-UOERWJHTSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 199.16, ALogP -1.1, HBA 4, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H]1O[C@]2(CC[C@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: AZSNMRSAGSSBNP-KVWZWUNTSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 875.11, ALogP 5.6, HBA 14, HBD 3, PSA 170.06, QED 0.2
Compound (SMILES): CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIKey: CILBMBUYJCWATM-NRRBWQJZSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 778.95, ALogP 4.75, HBA 11, HBD 2, PSA 133.87, QED 0.2
Compound (SMILES): CCCC(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1cc(F)c(F)c(F)c1
InChIKey: DHQWYMSGHYBCIA-CTNLOHGGSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV-1 protease L40I mutant by fluorimetric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 777.95, ALogP 4.52, HBA 7, HBD 5, PSA 156.94, QED 0.18
Compound (SMILES): CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FSIRXIHZBIXHKT-ABAIWWIYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Chicken liver
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29