lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1
InChIKey: GBTCAHLJDYHAKJ-HXWWAPRJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 1403 nM (pChEMBL 5.849999904632568)
Descriptors: MW 632.81, ALogP 4.03, HBA 5, HBD 5, PSA 132.57, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1
InChIKey: AIBOPTDBFGOAQA-VHBSPPJTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 1793 nM (pChEMBL 5.75)
Descriptors: MW 584.76, ALogP 3.46, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: MNJTTYMJKZNPFK-WXIAYYLYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 1572 nM (pChEMBL 5.800000190734863)
Descriptors: MW 587.73, ALogP 1.31, HBA 6, HBD 5, PSA 192.15, QED 0.11
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O
InChIKey: KXPKJVIQPPHENQ-IHZBLBIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 710.84, ALogP 0.35, HBA 7, HBD 8, PSA 238.58, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCN=C(N)N
InChIKey: FRLGHEFWPNKBDQ-VWPRMMSESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 681.8, ALogP 0.91, HBA 7, HBD 6, PSA 209.92, QED 0.06
Compound (SMILES): NC(N)=NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: DNDWQJKQEQLRTQ-GOGZTAQTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 639.76, ALogP 0.74, HBA 7, HBD 6, PSA 206.84, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCN=C(N)N
InChIKey: VZGJDZXPTNTGFA-AOJHZZQJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 2047 nM (pChEMBL 5.690000057220459)
Descriptors: MW 707.83, ALogP 1.9, HBA 7, HBD 6, PSA 201.47, QED 0.06
Compound (SMILES): N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: XJNKMZCGJSOFTK-KMKAFXEASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 661.81, ALogP 2.37, HBA 6, HBD 6, PSA 161.67, QED 0.08
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)NC(C(=O)Nc3cccn(CC(N)=O)c3=O)C(C)C)cc2c1)C(C)C)C(C)C
InChIKey: ZHIXFGDQBWKSNP-ZZUWNNGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease D30N mutant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 906.09, ALogP 3.57, HBA 12, HBD 6, PSA 255.35, QED 0.05
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: CUIDQTVRAWOMCM-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.42, ALogP 1.27, HBA 7, HBD 2, PSA 135.17, QED 0.78
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: SGYDRBBPYPDBRO-WNIOSIORSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst5 receptor expressed in CHOK1 cells by autoradiography
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1032.26
Compound (SMILES): CCOc1nc(C(=O)NCc2ccccc2S(N)(=O)=O)cc(N)c1C#N
InChIKey: FTIAKTLRFKSDFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK10
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 375.41, ALogP 0.51, HBA 7, HBD 3, PSA 161.19, QED 0.66
Compound (SMILES): CCOc1nc(C(=O)NCc2cccnc2)cc(N)c1C#N
InChIKey: SZBUKBINUVLFEL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.32, ALogP 1.26, HBA 6, HBD 2, PSA 113.92, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: WIUGVXOSBXINHH-UPRLRBBYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 515.66, ALogP 3.13, HBA 4, HBD 3, PSA 123.04, QED 0.21
Compound (SMILES): NC(N)=NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: ZPOQUKYSTRZAFA-JIMJEQGWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 473.62, ALogP 2.95, HBA 4, HBD 3, PSA 119.96, QED 0.24
Compound (SMILES): N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1
InChIKey: LKXMYEXGCGGDSC-GOGZTAQTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 613.76, ALogP 1.79, HBA 6, HBD 6, PSA 161.67, QED 0.1
Compound (SMILES): N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCNCC1
InChIKey: NISOYWYHGOQPMJ-IDZRBWSNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 613.76, ALogP 1.65, HBA 6, HBD 6, PSA 161.67, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCN=C(N)N
InChIKey: ZQUWNPZLQBVXOY-GOGZTAQTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 672.79, ALogP 0.21, HBA 7, HBD 6, PSA 224.33, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: NSMUITYTUDRYSP-ISSPZXTRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: OJPUSZQXDWHXOL-GIFUDOJISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: HTSRDLNRKNCSLJ-XFBWMNOSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 643.79, ALogP 1.88, HBA 6, HBD 5, PSA 195.23, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: GBTCAHLJDYHAKJ-OQIMXIDESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 632.81, ALogP 4.03, HBA 5, HBD 5, PSA 132.57, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1
InChIKey: AIBOPTDBFGOAQA-XFBWMNOSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 584.76, ALogP 3.46, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1
InChIKey: ZTBIYCCYYNUCCA-RRGQHJHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 570.74, ALogP 3.07, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: JMAZWXVWUNQOOV-IHUVGRGJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 662.84, ALogP 3.85, HBA 5, HBD 4, PSA 152.14, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)CCc1ccccc1
InChIKey: AEBQLEXRXNCRKU-LBFZIJHGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 605.78, ALogP 4.95, HBA 4, HBD 4, PSA 120.54, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: OJPUSZQXDWHXOL-RQJNEPOFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 1687 nM (pChEMBL 5.769999980926514)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1Cl
InChIKey: ZVDDPXIWKBBCQE-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 383.86, ALogP 2.05, HBA 6, HBD 2, PSA 111.38, QED 0.79
Compound (SMILES): CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIKey: UIFFUZWRFRDZJC-SBOOETFBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, ERK2 enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 2116 nM (pChEMBL 5.670000076293945)
Descriptors: MW 548.63, ALogP 3.48, HBA 9, HBD 3, PSA 157.33, QED 0.12
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIKey: NIBYCXOKANETJM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 2a NS5B RNA dependent RNA polymerase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 638.14, ALogP 9.07, HBA 5, HBD 1, PSA 84.66, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: NSMUITYTUDRYSP-NXVJRICRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1
InChIKey: GBTCAHLJDYHAKJ-JFQBCVLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 632.81, ALogP 4.03, HBA 5, HBD 5, PSA 132.57, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1
InChIKey: AIBOPTDBFGOAQA-AZEUVNARSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 584.76, ALogP 3.46, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: MNJTTYMJKZNPFK-ZZXHUEHTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 587.73, ALogP 1.31, HBA 6, HBD 5, PSA 192.15, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: OJPUSZQXDWHXOL-BIOLIVNTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): N[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-ZCFIWIBFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: HNEDFPGSHTUVKZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.55, ALogP 2.29, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1
InChIKey: LWFCUEQJXZSHMP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccncc3)CC2)cc1
InChIKey: SFHMNFHDIRPFKM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 471.54, ALogP 1.69, HBA 7, HBD 2, PSA 125.9, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: KRGBAILWDVNOCW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: CEVLUPQNDFOYSI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 472.59, ALogP 1.19, HBA 7, HBD 2, PSA 130.08, QED 0.33
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccccc1
InChIKey: GHXPCAXQBVCFNU-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  79500 nM (pChEMBL 4.099999904632568)
Descriptors: MW 217.25, ALogP 2.46, HBA 5, HBD 2, PSA 68.94, QED 0.81
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(C)=O)CC2)cc1
InChIKey: NPWNPFHGYNOBOO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 408.48, ALogP 1, HBA 6, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]
InChIKey: OSZNNLWOYWAHSS-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccccc1C(F)(F)F
InChIKey: RVAGAHLIJPXBEV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 285.25, ALogP 3.48, HBA 5, HBD 2, PSA 68.94, QED 0.89
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccc(Cl)cc1
InChIKey: FTFJWXKUFGYKLO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 251.7, ALogP 3.12, HBA 5, HBD 2, PSA 68.94, QED 0.86
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CN3CCOCC3)CC2)cc1
InChIKey: BNKOGVVBAYMLMZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 493.58, ALogP 0.31, HBA 8, HBD 2, PSA 125.48, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCCN(C)C)CC2)cc1
InChIKey: KSOLTKWEALJMDR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 479.6, ALogP 1.32, HBA 7, HBD 2, PSA 116.25, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)(CO)CO)CC2)cc1
InChIKey: NILIMKWDWHKQOZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 482.56, ALogP -0.03, HBA 8, HBD 4, PSA 153.47, QED 0.22
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: WRBLMUFLYRGRPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 461.39, ALogP 5.3, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): Fc1ccc(Cn2ccnc2)cc1
InChIKey: LOHJXVMUYVDWOW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 86580 nM (pChEMBL 4.059999942779541)
Descriptors: MW 176.19, ALogP 2.07, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Clc1ccc(Cn2ccnc2)cc1
InChIKey: RPLWYOLCHGTNSX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 192.65, ALogP 2.58, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Brc1ccc(Cn2ccnc2)cc1
InChIKey: MZJSYLIOMLCYIS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17,20-lyase component of P450-17alpha
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 237.1, ALogP 2.69, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): c1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: UYWWLYCGNNCLKE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: PYRWEZBEXFMUHH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): c1cn(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)cn1
InChIKey: AQFXVMZZFFFSCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 21141 nM (pChEMBL 4.670000076293945)
Descriptors: MW 318.41, ALogP 3.95, HBA 4, HBD 1, PSA 46.5, QED 0.55
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)CC1
InChIKey: OLLCPXMBOYVHAF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.49, ALogP 3.46, HBA 4, HBD 1, PSA 35.16, QED 0.61
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIKey: SHOGGUIWMZFVFY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 268.4, ALogP 3.48, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl)s2)n1
InChIKey: HHOVRZGUSBMKKU-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.37, ALogP 3.85, HBA 6, HBD 3, PSA 92.93, QED 0.52
Compound (SMILES): c1cc(-c2ccc(CN3CCCCC3)cc2)ccc1CN1CCCCC1
InChIKey: KPTFXOABKWRVBF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 348.53, ALogP 5.33, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2[nH]ccc2c1
InChIKey: OQKKLDHMNWLVNH-CYXNTTPDSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 412.53, ALogP 4.61, HBA 3, HBD 3, PSA 57.28, QED 0.43
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)nc2c1=O
InChIKey: MQFLPQUECNRXNT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 439.5, ALogP 1.97, HBA 6, HBD 3, PSA 129.71, QED 0.41
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: CFCFEXCFOQWYQK-UPVQGACJSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 373.5, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1
InChIKey: LGWFAAILRNJWJB-AWEZNQCLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Inhibition of alpha-1-beta-1-gamma-delta nAChR expressed in TE671cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: CTNVRGOKCPAVEY-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity to aPC
Measurement: Ki = 48710 nM (pChEMBL 4.309999942779541)
Descriptors: MW 502.58, ALogP 4.71, HBA 8, HBD 0, PSA 88.97, QED 0.33
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1
InChIKey: IPKZCLGGYKRDES-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nAChR in Sprague-Dawley rat brain homogenates
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 271.32, ALogP 1.65, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCc4c(Br)cccc43)C(F)(F)F)cc12
InChIKey: GIVISDRWZOTJRD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 525.32, ALogP 5, HBA 5, HBD 2, PSA 92.43, QED 0.5
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1
InChIKey: AFLJKKMTBWNZFE-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nAChR in Sprague-Dawley rat brain homogenates
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 286.4, ALogP 2.73, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1
InChIKey: CXDMUUBLDHSHNL-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of alpha-3-beta-4 nAChR expressed in SHSY5Y cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): C1CNCCN1
InChIKey: GLUUGHFHXGJENI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 86.14, ALogP -0.82, HBA 2, HBD 2, PSA 24.06, QED 0.4
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: YJVFQVDWQUJXRE-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity to f9a
Measurement: Ki > 41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 520.59, ALogP 3.94, HBA 8, HBD 1, PSA 108.27, QED 0.35
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4F)c(=O)c32)cc1
InChIKey: YNAITOPHNFDVOT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 538.58, ALogP 4.08, HBA 8, HBD 1, PSA 108.27, QED 0.33
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: BMVXBVREUULMTM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.45, ALogP 4.41, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): CCC[C@H](CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O
InChIKey: FWXXCSISWQQOGS-LLVKDONJSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human ECE1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: BJCKKLXERBMNHP-MOSHPQCFSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): Cc1cc(C2CCCCC2)n(O)c(=O)c1
InChIKey: SCKYRAXSEDYPSA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.27, ALogP 2.44, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): CN1CCN(C2=Nc3ccc(Cl)cc3Oc3ccccc32)CC1
InChIKey: FSRSEANZUZHDHK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells at 10 nM
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)cc21
InChIKey: ONXIXHMYSNAGEX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 516.55, ALogP 2.33, HBA 7, HBD 2, PSA 129.02, QED 0.51
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3c(Br)cccc23)[nH]c2ccccc12
InChIKey: HYMACPDEJIEMST-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): OB1OCc2ccccc21
InChIKey: XOQABDOICLHPIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 133.94
Compound (SMILES): OB1OCc2cc(F)ccc21
InChIKey: LFQDNHWZDQTITF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 151.93
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)NC(C(=O)Nc3cccn(CC(N)=O)c3=O)C(C)C)cc2c1)C(C)C)C(C)C
InChIKey: ZHIXFGDQBWKSNP-ZZUWNNGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease dimerization
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 906.09, ALogP 3.57, HBA 12, HBD 6, PSA 255.35, QED 0.05
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: CUIDQTVRAWOMCM-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.42, ALogP 1.27, HBA 7, HBD 2, PSA 135.17, QED 0.78
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: SGYDRBBPYPDBRO-WNIOSIORSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst2 receptor expressed in chinese hamster CCL39 cells by autoradiography
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1032.26
Compound (SMILES): CCOc1nc(C(=O)NCc2ccccc2S(N)(=O)=O)cc(N)c1C#N
InChIKey: FTIAKTLRFKSDFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP3K10
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 375.41, ALogP 0.51, HBA 7, HBD 3, PSA 161.19, QED 0.66
Compound (SMILES): CCOc1nc(C(=O)NCc2cccnc2)cc(N)c1C#N
InChIKey: SZBUKBINUVLFEL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.32, ALogP 1.26, HBA 6, HBD 2, PSA 113.92, QED 0.86
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1Cl
InChIKey: ZVDDPXIWKBBCQE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 383.86, ALogP 2.05, HBA 6, HBD 2, PSA 111.38, QED 0.79
Compound (SMILES): CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIKey: UIFFUZWRFRDZJC-SBOOETFBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 548.63, ALogP 3.48, HBA 9, HBD 3, PSA 157.33, QED 0.12
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIKey: NIBYCXOKANETJM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA dependent RNA polymerase
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 638.14, ALogP 9.07, HBA 5, HBD 1, PSA 84.66, QED 0.18
Compound (SMILES): N[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-ZCFIWIBFSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: HNEDFPGSHTUVKZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 470.55, ALogP 2.29, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccncc3)CC2)cc1
InChIKey: SFHMNFHDIRPFKM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 471.54, ALogP 1.69, HBA 7, HBD 2, PSA 125.9, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: CEVLUPQNDFOYSI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE expressed in CHO cells by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.59, ALogP 1.19, HBA 7, HBD 2, PSA 130.08, QED 0.33
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccccc1
InChIKey: GHXPCAXQBVCFNU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 217.25, ALogP 2.46, HBA 5, HBD 2, PSA 68.94, QED 0.81
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(C)=O)CC2)cc1
InChIKey: NPWNPFHGYNOBOO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.48, ALogP 1, HBA 6, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]
InChIKey: OSZNNLWOYWAHSS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase (unknown origin) using acetylthiocholine as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccccc1C(F)(F)F
InChIKey: RVAGAHLIJPXBEV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.25, ALogP 3.48, HBA 5, HBD 2, PSA 68.94, QED 0.89
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccc(Cl)cc1
InChIKey: FTFJWXKUFGYKLO-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  79860 nM (pChEMBL 4.0980000495910645)
Descriptors: MW 251.7, ALogP 3.12, HBA 5, HBD 2, PSA 68.94, QED 0.86
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: WRBLMUFLYRGRPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 461.39, ALogP 5.3, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): Fc1ccc(Cn2ccnc2)cc1
InChIKey: LOHJXVMUYVDWOW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testis 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 96460 nM (pChEMBL 4.019999980926514)
Descriptors: MW 176.19, ALogP 2.07, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Clc1ccc(Cn2ccnc2)cc1
InChIKey: RPLWYOLCHGTNSX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 192.65, ALogP 2.58, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Brc1ccc(Cn2ccnc2)cc1
InChIKey: MZJSYLIOMLCYIS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 237.1, ALogP 2.69, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): c1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: UYWWLYCGNNCLKE-UHFFFAOYSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: PYRWEZBEXFMUHH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): c1cn(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)cn1
InChIKey: AQFXVMZZFFFSCG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.41, ALogP 3.95, HBA 4, HBD 1, PSA 46.5, QED 0.55
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)CC1
InChIKey: OLLCPXMBOYVHAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.49, ALogP 3.46, HBA 4, HBD 1, PSA 35.16, QED 0.61
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O
InChIKey: KZKYYGSZDVZKNJ-XDSPWSPCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%.
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 603.89
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl)s2)n1
InChIKey: HHOVRZGUSBMKKU-ZDUSSCGKSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.37, ALogP 3.85, HBA 6, HBD 3, PSA 92.93, QED 0.52
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1
InChIKey: LGWFAAILRNJWJB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nAChR in Sprague-Dawley rat brain homogenates
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: CTNVRGOKCPAVEY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 502.58, ALogP 4.71, HBA 8, HBD 0, PSA 88.97, QED 0.33
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1
InChIKey: CXDMUUBLDHSHNL-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]MLA from alpha-7 nAChR in Sprague-Dawley rat brain homogenates
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): C1CNCCN1
InChIKey: GLUUGHFHXGJENI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 86.14, ALogP -0.82, HBA 2, HBD 2, PSA 24.06, QED 0.4
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: YJVFQVDWQUJXRE-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity to aPC
Measurement: Ki > 76000 nM (pChEMBL 4.11899995803833)
Descriptors: MW 520.59, ALogP 3.94, HBA 8, HBD 1, PSA 108.27, QED 0.35