lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)c1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: ZSWDNCJKCGDTKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 365.44, ALogP 4.58, HBA 5, HBD 0, PSA 46.32, QED 0.47
Compound (SMILES): COc1ccc2c(c1)NCCN(CC(=O)NO)S2(=O)=O
InChIKey: KDIMQQWECGDHDT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 301.32, ALogP -0.38, HBA 6, HBD 3, PSA 107.97, QED 0.52
Compound (SMILES): CSc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: VAKQWULGGDTKGR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.52, ALogP 4.96, HBA 4, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): Clc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: IUABIMIVYIMTEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: USPFJPDEADLGIG-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human Cytochrome P450 3A4 by macrocycles
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.49, ALogP 3.96, HBA 6, HBD 1, PSA 83.18, QED 0.45
Compound (SMILES): Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)nc1
InChIKey: IVVHFTRDYKTGCC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)n1
InChIKey: VXVLSQVFRWSMKF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Clc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: GXLMDLJKUOQUDD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCN(CC1=O)Cc1cncn1C2
InChIKey: NLKNPWNNYCYNKB-UHFFFAOYSA-N
Target: Ras-related protein Rap-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62834
Assay: Inhibition of Rap1a
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 3.91, HBA 6, HBD 0, PSA 74.39, QED 0.42
Compound (SMILES): CC(Oc1nn2c(-c3ccccc3)nnc2c2ccccc12)c1ccccn1
InChIKey: IUQSZUWRMNDZII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.41, ALogP 4.48, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)cc(OCC)c1
InChIKey: WJPORLWHPJGLSC-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 507.61, ALogP 3.01, HBA 8, HBD 3, PSA 126.43, QED 0.33
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21
InChIKey: SPMRKSIEUHZTAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: CHMFFBQMSYJXTP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1ccnc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: IBPJOIOGTFGBRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(-c3ccccc3C(F)(F)F)ccc2S1(=O)=O
InChIKey: AWUFNEOCKCVYDD-LLVKDONJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 2128 nM (pChEMBL 5.670000076293945)
Descriptors: MW 429.42, ALogP 2.68, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)c1
InChIKey: AVYWYSFUVCHTCM-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 993 nM (pChEMBL 6)
Descriptors: MW 432.5, ALogP 1.87, HBA 6, HBD 4, PSA 127.84, QED 0.43
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O
InChIKey: KFIXLPNCOAUSPO-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 391.45, ALogP 1.58, HBA 6, HBD 3, PSA 107.97, QED 0.53
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(-c3ccccc3)ccc2S1(=O)=O
InChIKey: BNTJDVFEUJBXMT-GFCCVEGCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.42, ALogP 1.66, HBA 5, HBD 3, PSA 98.74, QED 0.57
Compound (SMILES): COc1cc(CNc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: MAPLEBZZVBOXKC-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 492.6, ALogP 2.65, HBA 8, HBD 4, PSA 129.23, QED 0.31
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccccc3)ccc2S1(=O)=O
InChIKey: DXGJDBTUJCUBRD-GFCCVEGCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.42, ALogP 1.79, HBA 6, HBD 3, PSA 107.97, QED 0.55
Compound (SMILES): Oc1[nH]c(Nc2ccc(F)c(F)c2)nc2ncnc1-2
InChIKey: BUWKCTNPZMZBFW-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 263.21, ALogP 2.03, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(-c4ccccc4)cc3)ccc2S1(=O)=O
InChIKey: ZZFYPMWQKLOJIR-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki < 2.1 nM (pChEMBL 8.678000450134277)
Descriptors: MW 453.52, ALogP 3.46, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc1
InChIKey: PFUFYTLQYUUPMX-GFCCVEGCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki < 2.1 nM (pChEMBL 8.678000450134277)
Descriptors: MW 407.45, ALogP 1.8, HBA 7, HBD 3, PSA 117.2, QED 0.51
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2S1(=O)=O
InChIKey: MGPQYGIRNDXSAA-LLVKDONJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.42, ALogP 2.81, HBA 6, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: KZZUIFPIPUBRFP-OAHLLOKOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 479.56, ALogP 2.37, HBA 8, HBD 3, PSA 126.43, QED 0.37
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: QAOIAICAGBDCEV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 308.21, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Cc1cccc(COc2nn3c(C4CC4)nnc3c3ccccc23)n1
InChIKey: OBPPXGLDCMXNDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 331.38, ALogP 3.44, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): c1ccc(COc2nn3c(C4CC4)nnc3c3ccccc23)nc1
InChIKey: DZPQKPSHACGLKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 317.35, ALogP 3.13, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): COc1ccc2c(c1)C(N(C)C)CC2c1ccc(Cl)c(Cl)c1
InChIKey: WJBOEJSDTQYWJJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.26, ALogP 5.14, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: APCYYZKHCZUJGB-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 451.5, ALogP 1.59, HBA 8, HBD 3, PSA 126.43, QED 0.43
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCC4)cc1
InChIKey: ZPSBXQBYCQOCEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 357.42, ALogP 3.64, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): Cc1cccc2c1c(OCc1ccccn1)nn1c(-c3ccccc3)nnc21
InChIKey: YBDWNOIXXLVZJU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCCCC(c3ccccc3)c3ccccc3)c21
InChIKey: BLNORRZQXAGKJT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 422.57, ALogP 6.63, HBA 3, HBD 2, PSA 45.15, QED 0.33
Compound (SMILES): CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21
InChIKey: LJBBMCNHIUJBDU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from NET in Sprague-Dawley rat brain prefrontal cortex incubated for 180 mins by radioligand binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 295.43, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccco4)nn23)cc1
InChIKey: YXMJFMIXRKCUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 342.36, ALogP 4.12, HBA 6, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccs4)nn23)cc1
InChIKey: IKQBVJXRVSTRPN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 358.43, ALogP 4.59, HBA 6, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): C[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(Cl)cc(Cl)c3)ccc2S1(=O)=O
InChIKey: WIOHNTSOYPKJIX-LLVKDONJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 1209 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.34, ALogP 2.88, HBA 6, HBD 3, PSA 107.97, QED 0.47
Compound (SMILES): COc1ccc2c(c1)NCCN([C@@H](C(=O)NO)C(C)C)S2(=O)=O
InChIKey: OQWWHTLOLOTDPO-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.41, ALogP 0.64, HBA 6, HBD 3, PSA 107.97, QED 0.55
Compound (SMILES): O=C(CN1CCNc2ccccc2S1(=O)=O)NO
InChIKey: WSGAVYSGAQDOGU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 271.3, ALogP -0.39, HBA 5, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)c(OCc1ccccn1)nn1c(-c3ccccc3)nnc21
InChIKey: VJMXGRAYTDRKAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: VZYMGVKXGSEFDE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.8, ALogP 3.06, HBA 4, HBD 0, PSA 80.52, QED 0.57
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCC(=O)OC)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: HTAGYDAMQNRLDD-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 551.62, ALogP 2.31, HBA 10, HBD 3, PSA 152.73, QED 0.2
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: QZDWWRKBDPYMIP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): COC(=O)CCC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1(=O)=O
InChIKey: FEFNNGHDRQMMNY-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 537.59, ALogP 1.92, HBA 10, HBD 3, PSA 152.73, QED 0.22
Compound (SMILES): COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: CEEIIGPEJDLELP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 276.3, ALogP 2.95, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COC(=O)CC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1(=O)=O
InChIKey: YGLAUESDHXXPSW-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 523.56, ALogP 1.53, HBA 10, HBD 3, PSA 152.73, QED 0.24
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)C1CCC2O1
InChIKey: DHZBEENLJMYSHQ-OBDNUKKESA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 271.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)CSC1(C)C
InChIKey: SNSQMJFLZPJQFY-KHKYQDNNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 NL4-3 protease
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 645.82, ALogP 3.82, HBA 7, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): Cc1nc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)sc1C
InChIKey: RNWFVTPNHGOAMY-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against broad spectrum matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 2128 nM (pChEMBL 5.670000076293945)
Descriptors: MW 454.57, ALogP 2.29, HBA 8, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity for mutant rat GABA-A receptor alpha-1-(arg)-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: KFHMLBXBRCITHF-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.19, ALogP 3.57, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2C2CCCCC2)cc(Br)c2ccccc12
InChIKey: JVVXYJOBIBKLSD-QGZVFWFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma-1 receptor measured on guinea pig brain membranes using [3H](+)-pentazocine as radioligand.
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.4, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CN(C)Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: QUZHRQSFJYFDCO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.38, ALogP 2.31, HBA 7, HBD 0, PSA 68.44, QED 0.56
Compound (SMILES): c1ccc(COc2nn3c(C4CCC4)nnc3c3ccccc23)nc1
InChIKey: IDTSXEWVFBEMPN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 331.38, ALogP 3.52, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: ATCGGRVKBBGEQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): Clc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: YCQFFXDKKZNVEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: UBVYCNOXGQYSRQ-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in bovine striatal membranes
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 439.35, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): c1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: IFBAGWIMPPBASO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 352.4, ALogP 4.52, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): CNc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: KFBKCZIAECRELC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 329.2, ALogP 4.18, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCCc4ccccn4)nn23)cc1
InChIKey: RTHSDLLYNWWMSZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 367.41, ALogP 3.96, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccncn4)nn23)cc1
InChIKey: HOQUSTXYXSUJDG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(=O)n(Cc4ccccc4)n23)cc1
InChIKey: ABIRJSXDDHUMAD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 3.77, HBA 6, HBD 0, PSA 61.42, QED 0.47
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccncc4)nn23)cc1
InChIKey: RGDHMJMNRYQXCW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): C=Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: VXDPUKHUSNJVCJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 303.32, ALogP 2.89, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CC(C)(C)c1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: CFYASTOPBBPUEO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.39, ALogP 3.55, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): CC(C)c1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: DSTVUBPAEXKNMB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 319.37, ALogP 3.37, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CN(C)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: SPLFGEFBTYQRPO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to the alpha-1 adrenergic receptor using a radioligand [3H]prazosin binding assay in rat brain membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.78, ALogP 4.48, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): N#Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: RMFRINBLHMRFLI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.41, ALogP 4.4, HBA 6, HBD 0, PSA 76.1, QED 0.46
Compound (SMILES): Oc1[nH]c(Nc2ccc(F)c(Cl)c2)nc2ncnc1-2
InChIKey: QCVDQVZWWDKIKH-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.66, ALogP 2.55, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): COc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: AAZYXOJZFFSUBA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): COc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: FWZBUGMDRBQDHJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): Oc1[nH]c(Nc2cccc(Cl)c2)nc2ncnc1-2
InChIKey: GZSSIAWYAPMXAK-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 261.67, ALogP 2.41, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCC4CCNCC4)nn23)cc1
InChIKey: BPPPQWRMTWGDJW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.43, ALogP 3.32, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): CCCc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: ZLMXJIGMRPRGMM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 319.37, ALogP 3.2, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(OCc4ccccc4)nn23)cc1
InChIKey: KRDSLYOCDNHTQW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): Cn1ccnc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: UWXAQZGCSSYTJL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 356.39, ALogP 3.26, HBA 7, HBD 0, PSA 70.13, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cnccn4)nn23)cc1
InChIKey: OLKUNPKISSHQBO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): O=C(O)CP(=O)(O)O
InChIKey: XUYJLQHKOGNDPB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 140.03, ALogP -0.75, HBA 2, HBD 3, PSA 94.83, QED 0.44
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCCC4CC2)cc1
InChIKey: XXVQXGKSBMSCHX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 397.48, ALogP 4.91, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCCC4)cc1
InChIKey: FWKHOJIWABTESL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 371.44, ALogP 4.03, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XGISVNPAZQTTIQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human aurora B expressed in baculovirus infected Sf9 insect cells using MBP as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 2.63, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)c(OC)c1
InChIKey: AVMATARNDBSZRC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): CC(C)=CCOc1ccc2ccc(=O)oc2c1
InChIKey: SMHJTSOVVRGDEO-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 230.26, ALogP 3.14, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc2ccccc2o1
InChIKey: LFAWHRYUVJKCAJ-XMSQKQJNSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.53, ALogP 4.19, HBA 5, HBD 2, PSA 99.85, QED 0.27
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(O)cc1
InChIKey: QXTFDCFNCIKKMU-YLJYHZDGSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.51, ALogP 3.15, HBA 5, HBD 3, PSA 106.94, QED 0.25
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(O)cc1)C(C)(C)C
InChIKey: GUFNCNYRHRLJQO-CRAIPNDOSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.47, ALogP 2.76, HBA 5, HBD 3, PSA 106.94, QED 0.25
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCCc4ccccc43)c2)C[C@H]1C
InChIKey: UEFMACCUGPTCBK-ULPIOCOXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 495.67, ALogP 5.66, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2ccccc2[N+](=O)[O-])n1
InChIKey: YGRBOMGWPQPKEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 319.39, ALogP 3.57, HBA 6, HBD 1, PSA 89.15, QED 0.38
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1
InChIKey: AMGPHHBMTKEMRD-IDNKWEKWSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 4
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 931.02, ALogP 0.89, HBA 12, HBD 8, PSA 298.74, QED 0.02
Compound (SMILES): CC(=O)NC1C(NC(=N)N)C=C(C(=O)O)OC1C(O)[C@H](O)CO
InChIKey: ARAIBEBZBOPLMB-WJVAOAHRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: inhibition of Influenza A Sialidase
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 332.31, ALogP -3.58, HBA 7, HBD 8, PSA 198.22, QED 0.18
Compound (SMILES): O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2ccccn2)CC1
InChIKey: XJCLLYNUVSXDGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 388.54, ALogP 2.99, HBA 6, HBD 0, PSA 56.75, QED 0.7
Compound (SMILES): Clc1ccc(C(OCCC2CC3CCC(C2)N3Cc2ccccc2)c2ccccc2)cc1
InChIKey: DSXUYALCKWYNBT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 446.03, ALogP 7.28, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1cc2ccccc2o1)C(C)(C)C
InChIKey: KUVBYZUUYDILIE-OXQOHEQNSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.49, ALogP 3.8, HBA 5, HBD 2, PSA 99.85, QED 0.27
Compound (SMILES): C=CCc1cccc(CC=C)c1OC(C)C1=NCCN1
InChIKey: YAYASQTZIRSRFB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 270.38, ALogP 2.91, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): CCc1ccccc1OC(C)C1=NCCN1
InChIKey: RUFDXBQFEDFKDE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 218.3, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): N#CC(C#N)=C1N(CCNCc2ccc(CN3CCCCC3)o2)CCN1c1ccccc1
InChIKey: ZIOCHZDNVNHMBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase (AChE) from rat brain was determined
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.56, ALogP 3.44, HBA 7, HBD 1, PSA 82.47, QED 0.51
Compound (SMILES): Cc1cccc(N2CCN(CCNCc3ccc(CN4CCCCC4)o3)C2=C(C#N)C#N)c1
InChIKey: CBSOWPKVYMMOGX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase (AChE) from rat brain was determined
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.58, ALogP 3.74, HBA 7, HBD 1, PSA 82.47, QED 0.49
Compound (SMILES): O=C(O)c1cc2c(c(CCn3cnc4c3NC=NCC4O)c1)CCCC2
InChIKey: QYLCLEVVCQXKFN-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.41, ALogP 2.19, HBA 6, HBD 3, PSA 99.74, QED 0.78
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2c1O
InChIKey: QGRLTELZHPGGLW-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase (unknown origin) by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.18, ALogP 4.52, HBA 4, HBD 2, PSA 79.65, QED 0.71
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccccc3)ccc2c1O
InChIKey: ABQKYBVDVAXVNO-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 295.29, ALogP 3.22, HBA 4, HBD 2, PSA 79.65, QED 0.77
Compound (SMILES): Oc1ccc(CN2C3CCC2CC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIKey: KSUJISICQSCQHS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.57, ALogP 6.61, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): Oc1cccc(CN2C3CCC2CC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)C3)c1
InChIKey: RRAMNCJLMKFMAB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.57, ALogP 6.61, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): Cc1cccc(C)c1OC(C)C1=NCCN1
InChIKey: JWAAXMLRAVOKBQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in CHO cells
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 218.3, ALogP 2.07, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): O=C(O)c1cnc2cc(OCCOc3ccc(Oc4ccccc4)cc3)ccc2c1O
InChIKey: QLOIRGPDHJSJPO-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 417.42, ALogP 4.89, HBA 6, HBD 2, PSA 98.11, QED 0.39
Compound (SMILES): O=C(O)c1cnc2cc(OCCOc3ccc4ccccc4c3)ccc2c1O
InChIKey: ASCGFMFCUMXIEK-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.38, ALogP 4.25, HBA 5, HBD 2, PSA 88.88, QED 0.49
Compound (SMILES): O=C(O)c1cnc2cc(OCc3cccc4ccccc34)ccc2c1O
InChIKey: BRKXEERDYJTXIZ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 345.35, ALogP 4.37, HBA 4, HBD 2, PSA 79.65, QED 0.57
Compound (SMILES): C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Cl)c21
InChIKey: AYUGQAIEBQUVSS-MFOYZWKCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 305.77, ALogP 2.92, HBA 4, HBD 1, PSA 55.62, QED 0.88
Compound (SMILES): C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)cc21
InChIKey: VNIUREJLUZLBEI-VBKFSLOCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 271.32, ALogP 2.26, HBA 4, HBD 1, PSA 55.62, QED 0.86
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2ccc(Cl)cc2)n1
InChIKey: AAYVXRRCQLYOFU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 308.83, ALogP 4.32, HBA 4, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): CC(C)CC(NC(=O)CCc1ccccc1)SCC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: OKBAITUXSBCPEF-DVVBUKOBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 6.0
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 805.1, ALogP 6.24, HBA 8, HBD 6, PSA 174.54, QED 0.07
Compound (SMILES): C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Br)c21
InChIKey: UMXGLDXVWDZRAT-MFOYZWKCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition of monoamine oxidase-A (MAO-A).
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 350.22, ALogP 3.02, HBA 4, HBD 1, PSA 55.62, QED 0.86
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)c1c(n2C)/C(=N\CCc2ccccc2)CC1
InChIKey: WTKJGTXNTSXOEQ-CLCOLTQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.45, ALogP 3.87, HBA 4, HBD 1, PSA 55.62, QED 0.77
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2cc(N(C)S(C)(=O)=O)ccc23)cc1
InChIKey: BUEBWCGIXCYPOZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.6, ALogP 4.57, HBA 8, HBD 1, PSA 128.28, QED 0.29
Compound (SMILES): CCCCSc1nc(O)c(C)c(Cc2c(Cl)cccc2Cl)n1
InChIKey: VYLWKZRBJKKHHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 357.31, ALogP 5.28, HBA 4, HBD 1, PSA 46.01, QED 0.43
Compound (SMILES): O=C(O)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: JQMUXXNJOLCBJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): COC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: YMLFDDSDTZENHS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 252.27, ALogP 3.02, HBA 3, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): Clc1ccc(C(OCCC2CC3CCC(C2)N3CCCc2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: HIAVHJJCYNVEFU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 508.53, ALogP 8.37, HBA 2, HBD 0, PSA 12.47, QED 0.27