lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: UIUWSHIRBDIYGM-QLEUBDALSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 654.87, ALogP 3.47, HBA 6, HBD 4, PSA 150.54, QED 0.19
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LFIFGNCFEBAIHA-XSAWFYHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 884, ALogP 0.28, HBA 10, HBD 10, PSA 308.24, QED 0.05
Compound (SMILES): CCCCC[C@@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: PWUXIWBJRPNBHD-BNVVKXJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 0.709 nM (pChEMBL 9.149999618530273)
Descriptors: MW 460.54, ALogP 0.31, HBA 10, HBD 5, PSA 154.65, QED 0.26
Compound (SMILES): CCCCC[C@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: PWUXIWBJRPNBHD-CRFWSCARSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 0.542 nM (pChEMBL 9.270000457763672)
Descriptors: MW 460.54, ALogP 0.31, HBA 10, HBD 5, PSA 154.65, QED 0.26
Compound (SMILES): Oc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: YSVCQFYCUWODIY-RBBKRZOGSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of CYP2E1 in acetone-treated Sprague-Dawley rat liver microsomes assessed as hydroxylation of p-nitrophenol by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.96, ALogP 4.78, HBA 6, HBD 1, PSA 56.51, QED 0.52
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(C#CC(O)C4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: FQBRFEMDBUBWQS-WNQWXAGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 458.52, ALogP -0.08, HBA 10, HBD 5, PSA 154.65, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: JKEKHMHZOGHMCB-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 462.25, ALogP -0.38, HBA 9, HBD 4, PSA 134.42, QED 0.35
Compound (SMILES): CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)c3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: UZMVNVNNMNSBTP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 559.69, ALogP 6.95, HBA 5, HBD 0, PSA 91.13, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: PXJWGKDQRNBYKI-HUHPYHTRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 622.83, ALogP 3.45, HBA 7, HBD 4, PSA 159.77, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: NDQAQUAWHJQVGE-HZPWIFGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 656.85, ALogP 3.65, HBA 7, HBD 4, PSA 159.77, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: ZUSJEPYDXSSIAZ-NHVLHDLVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 694.89, ALogP 3.53, HBA 9, HBD 4, PSA 186.07, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: JWIOGOVPAFUFAB-OKNAZKIESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 708.92, ALogP 3.92, HBA 9, HBD 4, PSA 186.07, QED 0.15
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2n1
InChIKey: GZOVJNIKHQXVIU-FDJWOJMMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human whole blood
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 472.47, ALogP 4.81, HBA 7, HBD 1, PSA 97.74, QED 0.45
Compound (SMILES): O=c1cc(-c2ccoc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2o1
InChIKey: REHATZSDMAYYGC-LZYPDUGYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human whole blood
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 464.45, ALogP 4.49, HBA 7, HBD 1, PSA 91.27, QED 0.44
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LFIFGNCFEBAIHA-JCOUAQLOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor was determined
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 884, ALogP 0.28, HBA 10, HBD 10, PSA 308.24, QED 0.05
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1
InChIKey: AITZMTQUXXOZQF-QYEGGPJFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC3R expressed in HEK293 cell
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 620.21, ALogP 4.97, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LTNSZIYAGMZDDY-GUNATADUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 869.98, ALogP -0.06, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)c2ccc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1
InChIKey: CDYGFQRKMFZWKB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human whole blood
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 548.86, ALogP 7.72, HBA 4, HBD 1, PSA 50.44, QED 0.21
Compound (SMILES): O=c1cc(-c2ccoc2)c2ccc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1
InChIKey: PUNOGAHUBMXANZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LTB4 production in calcium ionophore A-23187-stimulated human whole blood
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 504.38, ALogP 6.66, HBA 5, HBD 1, PSA 63.58, QED 0.25
Compound (SMILES): C[C@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCCO)[C@H](O)C3)CCC[C@@]21C
InChIKey: MBXSPMOLIYZPJV-SKBXKLKZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Induction of vitamin D mediated transactivation in rat ROS17/2.8 cell luciferase assay
Measurement: ED50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 460.7, ALogP 5.46, HBA 4, HBD 4, PSA 80.92, QED 0.36
Compound (SMILES): C[C@@H](CCCC(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C(=CCCO)[C@H](O)C3)CCC[C@@]21C
InChIKey: MBXSPMOLIYZPJV-GPEBKTLMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Induction of vitamin D mediated transactivation in rat ROS17/2.8 cell luciferase assay
Measurement: ED50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 460.7, ALogP 5.46, HBA 4, HBD 4, PSA 80.92, QED 0.36
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCCC[C@@H]1C(N)=O
InChIKey: LXTAEWNPSMNHDX-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.91, ALogP 4.01, HBA 6, HBD 2, PSA 93.37, QED 0.6
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(Sc3cc(F)cc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2o1
InChIKey: QWUFMTBYPAMVOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-LO
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 514.42, ALogP 7.06, HBA 4, HBD 1, PSA 50.44, QED 0.23
Compound (SMILES): Oc1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1
InChIKey: SNBBROUTMGTRAU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 411.89, ALogP 4.4, HBA 6, HBD 2, PSA 66.85, QED 0.66
Compound (SMILES): Cn1c(=O)cc(NC2CCN(C/C=C/c3ccccc3)CC2)c2cc(Cl)ccc21
InChIKey: UGDQKRGYVYUTTP-VMPITWQZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.95, ALogP 4.78, HBA 4, HBD 1, PSA 37.27, QED 0.66
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1C(N)=O
InChIKey: MRMPJCJPMMLVBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.88, ALogP 2.86, HBA 7, HBD 2, PSA 102.6, QED 0.6
Compound (SMILES): COC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: LJNUYDJKKBIGJB-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.9, ALogP 3.11, HBA 7, HBD 2, PSA 102.6, QED 0.52
Compound (SMILES): CC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: MAFMSYWPKNBAHN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 563.7, ALogP 7.45, HBA 5, HBD 0, PSA 74.06, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)N(C)C
InChIKey: QANFVYUCQKENPQ-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.93, ALogP 4.08, HBA 6, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): COCOCCC=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@H](C)CCCC(C)(C)O)C[C@H]1O
InChIKey: IWGVBEGLKWWMLK-KUDHUPCOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Induction of vitamin D mediated transactivation in rat ROS17/2.8 cell luciferase assay
Measurement: ED50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 504.75, ALogP 6.09, HBA 5, HBD 3, PSA 79.15, QED 0.18
Compound (SMILES): [11CH3]Nc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-BJUDXGSMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta-amyloid plaques in Alzheimer's disease patient brain homogenate
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): COc1ccc([C@H](CN(C)C)[Si]2(O)CCCCC2)cc1
InChIKey: KIXBFSFRCBHKLN-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: IC50 = 3168 nM (pChEMBL 5.5)
Descriptors: MW 293.48
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIKey: WICQDDCNCVTFDX-VJGNERBWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 523.67, ALogP 5.06, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1N=[N+]=[N-]
InChIKey: SVWWALKTOHAUAD-MHMFGPJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant expressed in COS7 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 535.31, ALogP 1.73, HBA 9, HBD 3, PSA 162.95, QED 0.19
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc3ccccc3cn2)CC1
InChIKey: RBLCKVWSBGCRJN-KWRHIPAJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC3R expressed in HEK293 cell
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 616.18, ALogP 5.6, HBA 5, HBD 1, PSA 68.78, QED 0.24
Compound (SMILES): Cc1cccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIKey: HIHDGPOEEVGMGH-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.51, ALogP 3.89, HBA 4, HBD 2, PSA 91.22, QED 0.66
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: ITIXDWVDFFXNEG-JHOUSYSJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 869.66, ALogP 4.41, HBA 8, HBD 5, PSA 176.47, QED 0.17
Compound (SMILES): N[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)NO)C(=O)O
InChIKey: PWFBZASPUNGGAM-KVQBGUIXSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Vibrio campbellii
UniProt: Q9Z5X1
Assay: Inhibition of cobalt substituted Vibrio harveyi LuxS
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 268.29, ALogP -2.25, HBA 7, HBD 6, PSA 153.11, QED 0.16
Compound (SMILES): N[C@@H](CCSC[C@H](O)[C@@H](O)C(=O)NO)C(=O)O
InChIKey: PWFBZASPUNGGAM-HCWXCVPCSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Vibrio campbellii
UniProt: Q9Z5X1
Assay: Inhibition of cobalt substituted Vibrio harveyi LuxS
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 268.29, ALogP -2.25, HBA 7, HBD 6, PSA 153.11, QED 0.16
Compound (SMILES): COc1cc(OC)cc(-c2cccc(-c3ccc(O)cc3)c2)c1
InChIKey: MWVCWBDXUJZBEC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)c1
InChIKey: BHIIXYUVEXKWSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 404.89, ALogP 6.71, HBA 2, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): COc1ccc(-c2cccc(-c3cc(OC)cc(OC)c3)c2)cc1
InChIKey: MDKFFJFTEBNHAN-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): COc1cc(OC)cc(-c2ccccc2-c2ccc(O)cc2)c1
InChIKey: WBVVLROKTBXXTP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): COc1ccc(-c2ccccc2-c2cc(OC)cc(OC)c2)cc1
InChIKey: YTEAKYDIQLKHMB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(O)cc(O)c3)cc2)cc1
InChIKey: DADMQAUVBPTTDT-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): Oc1ccc(-c2cccc(-c3cc(O)cc(O)c3)c2)cc1
InChIKey: LJGAJDBWKXSBGO-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): COc1ccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: MBRJRDMYBURHPH-UNMCSNQZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.51, ALogP 3.59, HBA 5, HBD 2, PSA 100.45, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(OC(C)(C)C)cc1
InChIKey: JCLZMEGDTZWDMD-UPVQGACJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.59, ALogP 4.76, HBA 5, HBD 2, PSA 100.45, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: NDBRMEGBLLPQTH-XCZPVHLTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.61, ALogP 5.16, HBA 5, HBD 2, PSA 100.45, QED 0.36
Compound (SMILES): O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-HXSHIISNSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 1989.47 nM (pChEMBL 5.699999809265137)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1N
InChIKey: DPUNFIBGNOBPIM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.2, ALogP 2.04, HBA 4, HBD 2, PSA 95.14, QED 0.87
Compound (SMILES): CC(=O)N(c1ccc(S(C)(=O)=O)cc1)C(C)c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1
InChIKey: OLDNCOKMXZXSQN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 564.73, ALogP 5.7, HBA 6, HBD 0, PSA 101.48, QED 0.29
Compound (SMILES): COc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1
InChIKey: BLVUILRZDGFJPZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 (I3.4.2) cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.46, ALogP 2.92, HBA 7, HBD 1, PSA 90.24, QED 0.66
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: OFJRNBWSFXEHSA-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 528.47, ALogP 4.25, HBA 9, HBD 2, PSA 120.03, QED 0.32
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2cccc(-c3ccccc3)c2)s1
InChIKey: BCBYBNIDJGIOQL-UXMRNZNESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.63, ALogP 5.42, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2ccc(Cl)cc2)s1
InChIKey: MEGLXJYQFSBUAK-ZENAZSQFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Binding affinity to rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.97, ALogP 4.41, HBA 4, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1
InChIKey: JYZXGURJKNAFPT-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in CHO cells co-transfected with CRE-beta-lactamase reporter gene assessed as increase in intracellular cAMP measured after 3 hrs by TR FRET based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.52, ALogP 4.77, HBA 4, HBD 2, PSA 77.84, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(/C=C/C(=O)O)cc1
InChIKey: AKPCUYWXGDJENF-NYYWCZLTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactivation assay
Measurement: EC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 418.44, ALogP 5.85, HBA 4, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: GBMRHPFMWMDHIG-SVBPBHIXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 557.64, ALogP 5.67, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: BEIBKHNBLYXXAR-DQEYMECFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 480.53, ALogP 5.66, HBA 4, HBD 2, PSA 77.81, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1
InChIKey: QGRRJJFZKZREIR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha activity assessed by TPA-induced arachidonic acid release in human platelet
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.54, ALogP 5.89, HBA 4, HBD 1, PSA 68.53, QED 0.35
Compound (SMILES): O=c1[nH]c2ccccc2c(O)c1-c1nc2ccccc2[nH]1
InChIKey: YXCWBNCDJZEBKY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 277.28, ALogP 2.78, HBA 3, HBD 3, PSA 81.77, QED 0.5
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: SQUBJXXBYMPOFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 276.3, ALogP 2.65, HBA 3, HBD 3, PSA 87.56, QED 0.5
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: LHQWPYOYDRVMFI-QFIPXVFZSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of PKC gamma at 5 uM ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 394.48, ALogP 4.73, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): COc1cccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)c1
InChIKey: PGGCRGAETLNAJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor by radioligand binding assay
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): Cc1ccc2c(c1C)CN(C)CC2c1ccccc1
InChIKey: KJSYAMNHDJSTMY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 by ATPase assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 251.37, ALogP 3.88, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc(C(O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: JJZIJKXUHDFVGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE activity
Measurement: IC50 = 10730 nM (pChEMBL 4.96999979019165)
Descriptors: MW 355.39, ALogP 3.35, HBA 6, HBD 1, PSA 70.04, QED 0.73
Compound (SMILES): COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: QJTBIAMBPGGIGI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.37, ALogP 3.5, HBA 6, HBD 0, PSA 66.88, QED 0.63
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RPWHXFWFWHAXEI-KBPBESRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 327.35, ALogP 2.93, HBA 3, HBD 2, PSA 64.92, QED 0.76
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VPRPGHWVFIVNRD-KBPBESRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 406.25, ALogP 3.7, HBA 3, HBD 2, PSA 64.92, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIKey: QBAMPEZJGKYTHV-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 433.47, ALogP 4.61, HBA 4, HBD 2, PSA 74.15, QED 0.57
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: HDTFLVIWSNGBAC-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 428.46, ALogP 4.47, HBA 4, HBD 2, PSA 88.71, QED 0.61
Compound (SMILES): CSc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIKey: YEQBMHWVACZUNK-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 449.54, ALogP 5.32, HBA 4, HBD 2, PSA 64.92, QED 0.4
Compound (SMILES): COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O
InChIKey: LKPQNZRGGNOPPU-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.29, ALogP 4.21, HBA 4, HBD 0, PSA 52.58, QED 0.55
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VYFDSJLOCIGIKP-SFTDATJTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02765
Assay: Inhibition of rat spleen cathepsin S
Measurement: IC50 = 2441 nM (pChEMBL 5.610000133514404)
Descriptors: MW 481.54, ALogP 4, HBA 5, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): CC(C)C[C@H](NCC(F)(F)F)C(=O)NCC#N
InChIKey: MSRWDLHUZQLUCC-QMMMGPOBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 4123 nM (pChEMBL 5.380000114440918)
Descriptors: MW 251.25, ALogP 1.19, HBA 3, HBD 2, PSA 64.92, QED 0.7
Compound (SMILES): CCCC[C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F
InChIKey: VJBHFNIJBKVCJM-RYUDHWBXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 307.36, ALogP 2.75, HBA 3, HBD 2, PSA 64.92, QED 0.64
Compound (SMILES): Nc1c(-c2nc3ccc[nH]c-3n2)c(O)nc2cnccc12
InChIKey: SNYMIRFSGCNEHH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 278.28, ALogP 1.81, HBA 6, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: SVLOPEXSNUUHTH-PMACEKPBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 482.53, ALogP 3.25, HBA 5, HBD 3, PSA 125.08, QED 0.47
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: ATHIBBJHLIDXBN-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 481.54, ALogP 4, HBA 5, HBD 2, PSA 99.06, QED 0.53
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(Oc2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: WLPUAATZDJXQRR-PMACEKPBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 419.45, ALogP 4.73, HBA 4, HBD 2, PSA 74.15, QED 0.58
Compound (SMILES): OC[C@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: QPYJXFZUIJOGNX-HSUXUTPPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of phosphorylated form of rabbit muscle glycogen phosphorylase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 147.17, ALogP -2.08, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): Oc1nc2ncccc2c(O)c1-c1nc2ccccc2[nH]1
InChIKey: QRYNTGJRIPZSPM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.27, ALogP 2.58, HBA 5, HBD 3, PSA 94.92, QED 0.5
Compound (SMILES): C=CCOc1ccc2c(c1)C(=NO)c1cc(OCC=C)ccc1-2
InChIKey: ZHWDTAIBCPAVJB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 4.02, HBA 4, HBD 1, PSA 51.05, QED 0.42
Compound (SMILES): Cn1ncc2c(N)c(-c3nc4ccccc4[nH]3)c(O)nc21
InChIKey: QMMKNQNBDPGVTP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 280.29, ALogP 1.8, HBA 6, HBD 3, PSA 105.64, QED 0.49
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)c1
InChIKey: IRLOMICYHIARJL-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.39, ALogP 3.46, HBA 7, HBD 1, PSA 74.09, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIKey: RYYQCANRHNEFSA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alphavbeta3 expressed in jurkat J6 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Oc1nc2cnccc2c(O)c1-c1nc2ccccc2[nH]1
InChIKey: ARRAFPHWAWKGMF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 278.27, ALogP 2.58, HBA 5, HBD 3, PSA 94.92, QED 0.5
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
InChIKey: ZGRFZJIZQMHGFV-AWAHEQQVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Sinorhizobium meliloti
UniProt: Q59750
Assay: Inhibition of Agrobacterium sp. beta-galactosidase
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 495.64, ALogP 0.5, HBA 8, HBD 5, PSA 133.57, QED 0.28
Compound (SMILES): Nc1c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(=O)[nH]c2ccccc12
InChIKey: JZGWDENJLOXKLZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 361.41, ALogP 2.49, HBA 5, HBD 3, PSA 100.03, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1
InChIKey: BWLBVHWCNZAPOW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.45, ALogP 2.41, HBA 5, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): Nc1c(-c2nc3ccc(N4CCOCC4)[nH]c-3n2)c(O)nc2ccccc12
InChIKey: YUZDAIVFOGPJIS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 362.39, ALogP 2.25, HBA 7, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(O)nc5ccccc5c4N)nc3n2)CC1
InChIKey: ARXCFPVKEORMCL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.44, ALogP 2.21, HBA 7, HBD 3, PSA 107.19, QED 0.49
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)c(O)nc2sccc12
InChIKey: QFTKAOIMHAWUBL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 282.33, ALogP 3.13, HBA 5, HBD 3, PSA 87.82, QED 0.5
Compound (SMILES): Nc1c2ncnc-2[nH]c(O)c1-c1nc2ccccc2[nH]1
InChIKey: FFQQVSHJKNRETB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 266.26, ALogP 1.74, HBA 5, HBD 4, PSA 116.5, QED 0.42
Compound (SMILES): Nc1c2cnnc-2[nH]c(O)c1-c1nc2ccccc2[nH]1
InChIKey: DOTKFWRQMGDIDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 266.26, ALogP 1.74, HBA 5, HBD 4, PSA 116.5, QED 0.42
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC
InChIKey: KGPAYJZAMGEDIQ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.45, ALogP 3.49, HBA 5, HBD 0, PSA 40.16, QED 0.79
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc(F)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: CIUWURDWXWNZCC-PMACEKPBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 421.44, ALogP 4.74, HBA 3, HBD 2, PSA 64.92, QED 0.48
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: NFCWEXBTWZUZMD-PMACEKPBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 421.44, ALogP 4.74, HBA 3, HBD 2, PSA 64.92, QED 0.48
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: QKEJYPYBQSRFEX-PMACEKPBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 439.43, ALogP 4.88, HBA 3, HBD 2, PSA 64.92, QED 0.46
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: OANFHMRTEKMMQQ-PMACEKPBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 403.45, ALogP 4.6, HBA 3, HBD 2, PSA 64.92, QED 0.63
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccccc2F)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: HCERRVOHXYKRJP-PMACEKPBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 421.44, ALogP 4.74, HBA 3, HBD 2, PSA 64.92, QED 0.48
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cc(F)cc(F)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: JCNSDZKPNRHBPD-PMACEKPBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.43, ALogP 4.88, HBA 3, HBD 2, PSA 64.92, QED 0.46
Compound (SMILES): Cc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIKey: HSRNAGMZGLYZKO-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit Cathepsin K
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 417.48, ALogP 4.91, HBA 3, HBD 2, PSA 64.92, QED 0.6
Compound (SMILES): COc1cc(C=O)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: YTIZDTKSGSSUMG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.72, ALogP 2.47, HBA 6, HBD 2, PSA 117, QED 0.83
Compound (SMILES): COc1cc(CN2CCCCC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: MJMWZFLAXXUPEE-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.87, ALogP 3.64, HBA 6, HBD 2, PSA 103.17, QED 0.79
Compound (SMILES): CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O
InChIKey: DFBIRQPKNDILPW-CIVMWXNOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.41, ALogP 1.1, HBA 6, HBD 1, PSA 84.12, QED 0.56
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ccccc34)sc21
InChIKey: UHNVWCCKBJDIGZ-MRXNPFEDSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to MCT1 by SPA
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 480.59, ALogP 2.7, HBA 7, HBD 2, PSA 100.33, QED 0.46
Compound (SMILES): Nc1c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(O)nc2ccncc12
InChIKey: QXCNZYXAYYZRIY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 362.39, ALogP 2.3, HBA 7, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(O)nc5cccnc5c4N)nc3c2)CC1
InChIKey: KCJHQDVGQZJZAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 375.44, ALogP 2.21, HBA 7, HBD 3, PSA 107.19, QED 0.49
Compound (SMILES): Nc1c(-c2nc3ccc[nH]c-3n2)c(O)nc2ccccc12
InChIKey: HZJFSGCBXSPJTM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 277.29, ALogP 2.41, HBA 5, HBD 3, PSA 100.71, QED 0.5
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1
InChIKey: VFNWTXUFNNOQHD-QFIPXVFZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 436.56, ALogP 4.82, HBA 6, HBD 3, PSA 88.42, QED 0.4
Compound (SMILES): Nc1c(-c2nc3ccccc3[nH]2)c(O)nc2cnccc12
InChIKey: DDSTUHINLNZIIZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 277.29, ALogP 2.46, HBA 5, HBD 3, PSA 100.71, QED 0.5
Compound (SMILES): Nc1c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(O)nc2cnccc12
InChIKey: UYTRUCYRZKTLND-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.39, ALogP 2.3, HBA 7, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4c(O)nc5cnccc5c4N)nc3c2)CC1
InChIKey: CSGDFNSJHVTVHD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.44, ALogP 2.21, HBA 7, HBD 3, PSA 107.19, QED 0.49
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1cc(F)ccc1F
InChIKey: HEZXZGJJNMPIJM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 557.47, ALogP 5.03, HBA 7, HBD 2, PSA 101.83, QED 0.2
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3cccc4ccccc34)sc21
InChIKey: SJZYZYMKFRJDEE-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Binding affinity to human MCT1 assessed as inhibition constant
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 468.64, ALogP 4.64, HBA 7, HBD 1, PSA 64.23, QED 0.3
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: BJGRIFQHDVCHMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2 at 0.031 uM
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 443.84, ALogP 5.22, HBA 7, HBD 1, PSA 85.96, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: ZYWSQVXTWKKPQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2 at 0.058 uM
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.39, ALogP 5.07, HBA 6, HBD 1, PSA 76.73, QED 0.48
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccnc4ccccc34)sc21
InChIKey: JOFQERPJMGKMMX-QGZVFWFLSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from MCT1 in human Jurkat cell membranes
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 492.6, ALogP 2.76, HBA 8, HBD 1, PSA 97.43, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIKey: AMSFCNUCSFWCJW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 633.69, ALogP 3.14, HBA 8, HBD 1, PSA 108.21, QED 0.43
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12
InChIKey: VDAVMXLEMHVXOG-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.59, ALogP 4.61, HBA 6, HBD 1, PSA 60.05, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1
InChIKey: BXWMSEULKYSGMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2 at 0.043 uM
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.5, ALogP 5.35, HBA 6, HBD 1, PSA 76.73, QED 0.47
Compound (SMILES): CC(=O)N(Cc1ccccc1OC(C)C)c1ccc(Cl)cc1Oc1ccccc1
InChIKey: CGUBOFYHGYNUDL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 409.91, ALogP 6.47, HBA 3, HBD 0, PSA 38.77, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc(-c3ccc(-c4cc(=O)c5ccccc5o4)cc3)cc2)oc2ccccc12
InChIKey: HTPYEYLGDZAIRX-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cloned cPLA2 expressed in HEK293 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 442.47, ALogP 6.9, HBA 4, HBD 0, PSA 60.42, QED 0.3