lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 1/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): CN1CN(Cc2ccccc2)C(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: YKAOMUQLWWJOBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.53, ALogP 3.55, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)O)ccc2n1Cc1ccccc1
InChIKey: UKWIMPGIJCPSCG-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 442.52, ALogP 4.56, HBA 4, HBD 2, PSA 94.55, QED 0.4
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: IWCNTMKQIVAYOJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 394.47, ALogP 3.52, HBA 4, HBD 2, PSA 94.55, QED 0.51
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCCCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: FMBBESBFVOSQSS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.44, ALogP 3.27, HBA 4, HBD 2, PSA 94.55, QED 0.56
Compound (SMILES): Cc1c(CC(=O)NN)c2cc(C(=O)O)ccc2n1Cc1cccc(Cl)c1
InChIKey: SJGSEDMYDLCWTF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 371.82, ALogP 2.88, HBA 4, HBD 3, PSA 97.35, QED 0.36
Compound (SMILES): C#CC(C)(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: QDNWGABRTYKOGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 222.27, ALogP 0.51, HBA 4, HBD 1, PSA 50.63, QED 0.27
Compound (SMILES): CCCCCCCCCCn1c(C)c(CC(=O)NN)c2cc(OC)ccc21
InChIKey: JQYPYWZNDOXEGU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 373.54, ALogP 4.63, HBA 4, HBD 2, PSA 69.28, QED 0.25
Compound (SMILES): O=C(CC[S+]([O-])Cc1ccco1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: HYKFEQPXQAUXPX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Compound was tested for antagonism of Prostaglandin E2 receptor activity in guinea pig ileum assay based on the dose ratio at 3 uM
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473.94, ALogP 4.13, HBA 5, HBD 2, PSA 106.87, QED 0.43
Compound (SMILES): O=C(CCCN1CCC2(CC1)NCNC2=O)c1ccc(F)cc1
InChIKey: UFSMXFRTFHFHRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 319.38, ALogP 1.3, HBA 4, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CCN1CNC(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: YEQJFVRVXBZCEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 347.43, ALogP 2.03, HBA 4, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): CCCCN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: VQOFRAUEWAFOEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 389.52, ALogP 3.15, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): CCC(C)CNC(=O)N1CCCCC1C(=O)OCCCc1cccnc1
InChIKey: RATDZOGGTIZXPX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.49, ALogP 3.17, HBA 4, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): C#CC(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: SHPYNJLRHRZXBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 208.24, ALogP 0.12, HBA 4, HBD 1, PSA 50.63, QED 0.25
Compound (SMILES): O=C(OCCCc1cccnc1)C1CCCN1C(=S)NC1C2CC3CC(C2)CC1C3
InChIKey: MKZMRCHVXDSLET-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 427.61, ALogP 3.72, HBA 4, HBD 1, PSA 54.46, QED 0.42
Compound (SMILES): O=C(OCCCc1cccnc1)C1CCCN1C(=S)NC1CCCCC1
InChIKey: SZBXUAFITADSQQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 375.54, ALogP 3.23, HBA 4, HBD 1, PSA 54.46, QED 0.47
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: HZUCRWWOEVMAPC-RACKDBBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for binding affinity against HIV-1 protease.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 506.65, ALogP 5.07, HBA 3, HBD 2, PSA 64.01, QED 0.35
Compound (SMILES): N=C(N)SCCF
InChIKey: OOOBJDSBUDMEPW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: The compound was evaluated for the inhibitory potencies using human Inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 122.17, ALogP 0.58, HBA 2, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(C3CCCCC3)CC1)=Nc1cccnc1N2
InChIKey: LUXHGZRXBPTYEH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 375.52, ALogP 4.48, HBA 5, HBD 1, PSA 43.76, QED 0.8
Compound (SMILES): CN1CCC(NC2=Nc3cccnc3Nc3ccc(Cl)cc32)CC1
InChIKey: YYFLIYHRHHWXBK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 341.85, ALogP 3.55, HBA 5, HBD 2, PSA 52.55, QED 0.83
Compound (SMILES): C[C@]12CC[C@H](O)[C@H]3O[C@]31CC=C1CCC12
InChIKey: GSBYPWALXRFSIV-ONQCXXIWSA-N
Target: Delta(7)-sterol 5(6)-desaturase (SINGLE PROTEIN), Candida albicans
UniProt: O93875
Assay: Inhibition of 5-Desaturase involved in ergosterol biosynthesis
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 206.28, ALogP 2.03, HBA 2, HBD 1, PSA 32.76, QED 0.49
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C=C1CCC12
InChIKey: GHZZPVABYMZCKF-AAGQIVHDSA-N
Target: Delta(7)-sterol 5(6)-desaturase (SINGLE PROTEIN), Candida albicans
UniProt: O93875
Assay: Inhibition of 5-Desaturase involved in ergosterol biosynthesis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 208.3, ALogP 1.86, HBA 2, HBD 2, PSA 40.46, QED 0.6
Compound (SMILES): CC(C)N1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: KKTPGSBDSZRGAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.49, ALogP 2.76, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCCN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: QLEPGKIQCRBVIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.49, ALogP 2.76, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CC(N)Cc1c2ccoc2c(Br)c2ccoc12
InChIKey: GIKPTWKWYXCBEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding activity against cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI as the radioligand.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 294.15, ALogP 3.83, HBA 3, HBD 1, PSA 52.3, QED 0.78
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCc2ccc(O)cc2)c1
InChIKey: WNRLBOITNAUWOQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.5, ALogP 5.49, HBA 2, HBD 3, PSA 48.05, QED 0.39
Compound (SMILES): Cn1ccc2cc(-c3[nH]c4ccccc4c3CCNCCCCc3ccc(O)cc3)ccc21
InChIKey: KSYRUMYWGRQMJO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.59, ALogP 6.19, HBA 3, HBD 3, PSA 52.98, QED 0.24
Compound (SMILES): Oc1ccc(CCCCNCCc2c(-c3cc4ccccc4s3)[nH]c3ccccc23)cc1
InChIKey: FBIPSCAMNBDWPR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.61, ALogP 6.91, HBA 3, HBD 3, PSA 48.05, QED 0.22
Compound (SMILES): Oc1ccc(CCCCNCCc2c(-c3csc4ccccc34)[nH]c3ccccc23)cc1
InChIKey: XQSIXLZVPINYDD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.61, ALogP 6.91, HBA 3, HBD 3, PSA 48.05, QED 0.22
Compound (SMILES): O=C(OCCCc1cccnc1)C1CCCN1C(=O)NC1CCCCC1
InChIKey: STPGWHMKNRKRTJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 1482 nM (pChEMBL 5.829999923706055)
Descriptors: MW 359.47, ALogP 3.06, HBA 4, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): CCC(C)(C)NC(=O)N1CCCC1C(=O)OCCCc1cccnc1
InChIKey: IZZNKAHHWWUOJV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 347.46, ALogP 2.92, HBA 4, HBD 1, PSA 71.53, QED 0.61
Compound (SMILES): Clc1ccc2c(c1)C(N1CCN(c3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: PYXKZKAPKMJWPF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 389.89, ALogP 4.69, HBA 5, HBD 1, PSA 43.76, QED 0.66
Compound (SMILES): Clc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: OGHDWFXSMLKLNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 417.94, ALogP 4.73, HBA 5, HBD 1, PSA 43.76, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: WKWJTZUNNKUWGG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 509.34, ALogP 7.73, HBA 3, HBD 2, PSA 58.2, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(F)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: RAADHZPXZGIAJF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.33, ALogP 6.85, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)NC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)CC1
InChIKey: ISWDMNVHBNKXAZ-GUHGBLDKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.58, ALogP 3.09, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2c1)c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: BAJKEZKTPVSDCJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 383.67, ALogP 3.79, HBA 6, HBD 2, PSA 93.95, QED 0.67
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)c1ccc(O)c(Cl)c1
InChIKey: LWUKXKXYDSKBPU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards cloned human glucagon receptor in BHK cells.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 318.79, ALogP 3.9, HBA 4, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)c1ccc(O)cc1
InChIKey: XQQFFTIURCUJEU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards cloned human glucagon receptor in BHK cells.
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 284.34, ALogP 3.24, HBA 4, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)c1ccc(O)c(O)c1
InChIKey: NVYSVDRYESXWBD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Compound was evaluated for its binding affinity towards cloned human Glucagon receptor in BHK cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.34, ALogP 2.95, HBA 5, HBD 3, PSA 86.21, QED 0.39
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1-c1ccccc1.[Na+]
InChIKey: ZLOQRTZPOORWMZ-UHFFFAOYSA-M
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.49, ALogP 4.16, HBA 4, HBD 2, PSA 94.55, QED 0.44
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1.[Na+]
InChIKey: ITVIJDOVKVYSRO-UHFFFAOYSA-M
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 352.39, ALogP 2.49, HBA 4, HBD 2, PSA 94.55, QED 0.68
Compound (SMILES): CCOC(=O)CCCOc1ccc2c(c1)c(CC(N)=O)c(CC)n2Cc1ccccc1
InChIKey: HEYJAXJJAKTSOP-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.53, ALogP 4, HBA 5, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2cccc(c2)C[C@H]1CS
InChIKey: YSERSWXWBJFHEC-GJZGRUSLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration required to inhibit neutral endopeptidase (NEP)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: UGENJRVKAPCWQB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 475.78, ALogP 7.37, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccccn2)c1
InChIKey: MDWOVSWDZAPVSD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.91, ALogP 5.76, HBA 4, HBD 2, PSA 71.09, QED 0.44
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 1/Nuclear receptor corepressor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC1/NCOR2 using Boc-L-Lys(epsilon-acetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: UEBHJYBPNYHDCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 347.43, ALogP 1.98, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc4ccccc4c3)cnc2n1
InChIKey: BSINWDTXPDSTCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): Nc1nc(N)c2cc(CNc3cc(Cl)c(Cl)c(Cl)c3)cnc2n1
InChIKey: YBAHCADCDYNXKD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.64, ALogP 3.76, HBA 6, HBD 3, PSA 102.74, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: QULOUYMPQMKBPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.42, ALogP 3.76, HBA 6, HBD 1, PSA 80.12, QED 0.56
Compound (SMILES): Clc1ccc(CN2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl
InChIKey: WTGWAXARHGKSDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 430.38, ALogP 4.58, HBA 5, HBD 1, PSA 45.98, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCCC(CNCc2cccc(-n3cccn3)n2)C1
InChIKey: HEKIEZYPSOEEPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 444.37, ALogP 4.22, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(Cl)c(Cl)c1
InChIKey: BVOBMRMQGLHNQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(C)c2=O)cc1C
InChIKey: WBSJUJMKLGJNOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory activity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.54, ALogP 3.66, HBA 6, HBD 1, PSA 86.35, QED 0.55
Compound (SMILES): Cc1ccc(C)c(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: PQCULIUFXOHFMB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.58, ALogP 6.31, HBA 2, HBD 3, PSA 48.05, QED 0.28
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OCCCc2c[nH]c3ccccc23)cc(OC)c1OC
InChIKey: CPCXGKRCCAXEIW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 508.57, ALogP 3.93, HBA 7, HBD 1, PSA 107.16, QED 0.19
Compound (SMILES): C#CCCOC[n+]1ccc(/C=N/O)cc1.[Cl-]
InChIKey: OBNNFQUTTOFCRL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration of compound that reversibly inhibits acetylcholinesterase (AChE) by 50 %
Measurement: IC50 = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 205.24, ALogP 0.78, HBA 3, HBD 1, PSA 45.7, QED 0.19
Compound (SMILES): C#CCCCC[n+]1cn(C)c(/C=N/O)n1.[Cl-]
InChIKey: BBJPLEQUPVYPAE-YGCVIUNWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration of compound that reversibly inhibits acetylcholinesterase (AChE) by 50 %
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 207.26, ALogP 0.32, HBA 4, HBD 1, PSA 54.29, QED 0.19
Compound (SMILES): COc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: NWSGIROGLYHFFP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.59, ALogP 3.85, HBA 8, HBD 0, PSA 100.6, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CZGUSIXMZVURDU-AEOSSDABSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]CGP42112A from human recombinant AT2 receptor expressed in HEK293 cells
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1046.2
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2cccnc2)c1
InChIKey: NYMKWKCXQGIOMK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.91, ALogP 5.76, HBA 4, HBD 2, PSA 71.09, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(N)cc2)c1
InChIKey: GBTKPSKAWCAELO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 435.94, ALogP 5.95, HBA 4, HBD 3, PSA 84.22, QED 0.35
Compound (SMILES): CC(C)N1CNC(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: YCKVVNHIAYNYHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.46, ALogP 2.42, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CCCN(CCC)Cc1cccc(-n2cccn2)n1
InChIKey: DCAJWVRCIXNRPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 258.37, ALogP 2.89, HBA 4, HBD 0, PSA 33.95, QED 0.77
Compound (SMILES): NC(=O)Cc1c(C2CC2)n(Cc2ccccc2)c2ccc(OCCCP(=O)(O)O)cc12
InChIKey: MAYQVXCEHNKYHR-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 442.45, ALogP 3.54, HBA 4, HBD 3, PSA 114.78, QED 0.33
Compound (SMILES): NC(=O)Cc1cn(Cc2ccccc2)c2ccc(O)cc12
InChIKey: ZLVBWIQLVRRVET-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 280.33, ALogP 2.42, HBA 3, HBD 2, PSA 68.25, QED 0.77
Compound (SMILES): Cc1cccc(C)c1-c1[nH]c2ccccc2c1CCNCCCCc1ccc(O)cc1
InChIKey: FSJHGVBKCWGICV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.58, ALogP 6.31, HBA 2, HBD 3, PSA 48.05, QED 0.28
Compound (SMILES): COc1cc(OC)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: AFNNWBJCAKKHEC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 444.58, ALogP 5.71, HBA 4, HBD 3, PSA 66.51, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c(CC(=N)S)c(C)n2Cc1ccccc1
InChIKey: ZDAMHMNVHXVMGP-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 324.45, ALogP 4.46, HBA 3, HBD 2, PSA 38.01, QED 0.41
Compound (SMILES): COc1cccc2c1c(CC(N)=O)c(C)n2Cc1cccc(Cl)c1
InChIKey: YVSDRWOATASBPX-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 342.83, ALogP 3.69, HBA 3, HBD 1, PSA 57.25, QED 0.77
Compound (SMILES): CCc1c(C(O)C(N)=O)c2c(OC)cccc2n1Cc1ccccc1
InChIKey: RSDXJLBYCMWCNR-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 338.41, ALogP 2.78, HBA 4, HBD 2, PSA 77.48, QED 0.73
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OCc2cccc(Oc3ccccc3)c2)cc(OC)c1OC
InChIKey: SHFDRUNMTYYHLY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 533.58, ALogP 4.81, HBA 8, HBD 0, PSA 100.6, QED 0.21
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1cccc(Cl)c1
InChIKey: YXGLACIZPWRZPI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 342.83, ALogP 3.69, HBA 3, HBD 1, PSA 57.25, QED 0.77
Compound (SMILES): CCC(C(=O)NN)c1c(C)n(Cc2ccccc2)c2ccc(OC)cc12
InChIKey: NLIPULSKNMOCPN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 351.45, ALogP 3.49, HBA 4, HBD 2, PSA 69.28, QED 0.41
Compound (SMILES): CCc1c(CC(N)=O)c2c(OC)cccc2n1Cc1ccccc1
InChIKey: OMFRCKACGOXRFA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 322.41, ALogP 3.29, HBA 3, HBD 1, PSA 57.25, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(CN)cc2)c1
InChIKey: SMBZSTGDWUXHFN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 449.96, ALogP 5.83, HBA 4, HBD 3, PSA 84.22, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: XNINRHLRFMJSJE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 488.92, ALogP 7.39, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): CN1CNC(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: GRADLHIYNHRBCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 333.41, ALogP 1.64, HBA 4, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccccc1
InChIKey: TVDRYAAIACCHQM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from pneumocystis carinii.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 280.33, ALogP 1.83, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): CCCCN(CCC)C1CCc2cccc(O)c2C1
InChIKey: MTEMJNZNFHSFDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1AR expressed in HEK293 cells assessed as increase in calcium flux by fluorimetric method
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 261.41, ALogP 3.76, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)OC1CCCC(OC(=O)/C=C\c2ccc(O)c(O)c2)C1
InChIKey: HALOOJXOGWGVKR-SQXCDDPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 440.45, ALogP 3.63, HBA 8, HBD 4, PSA 133.52, QED 0.3
Compound (SMILES): Cc1c(CC(N)=O)c2c(O)cccc2n1Cc1ccccc1
InChIKey: ZTYYSJCGMURZQJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 294.35, ALogP 2.73, HBA 3, HBD 2, PSA 68.25, QED 0.78
Compound (SMILES): Cc1c(CC(N)=O)c2ccc(OCCCCC(=O)O)cc2n1Cc1ccccc1
InChIKey: KEUNUQNROWFWRY-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.47, ALogP 3.66, HBA 4, HBD 2, PSA 94.55, QED 0.51
Compound (SMILES): CCCc1c(CC(N)=O)c2cc(OC)ccc2n1Cc1ccccc1
InChIKey: UNIVELNNDYIUPP-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 336.44, ALogP 3.68, HBA 3, HBD 1, PSA 57.25, QED 0.72
Compound (SMILES): Cc1c(CC(N)=O)c2ccc(OCCCC(=O)O)cc2n1Cc1ccccc1
InChIKey: FIGPERMICBAOQV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 12210 nM (pChEMBL 4.909999847412109)
Descriptors: MW 380.44, ALogP 3.27, HBA 4, HBD 2, PSA 94.55, QED 0.56
Compound (SMILES): C#CCCCC[n+]1ccn(C(C)(C)C)c1/C=N/O.[Cl-]
InChIKey: CSUOHDBEMQFMQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 248.35, ALogP 2.14, HBA 3, HBD 1, PSA 41.4, QED 0.21
Compound (SMILES): COc1ccc2c(c1)c(C(C)C(=O)NN)c(C)n2Cc1ccccc1
InChIKey: YODQGLJKUIQGJB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 32640 nM (pChEMBL 4.489999771118164)
Descriptors: MW 337.42, ALogP 3.1, HBA 4, HBD 2, PSA 69.28, QED 0.43
Compound (SMILES): CCN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: WJBBMYMKZHOFID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 361.46, ALogP 2.37, HBA 4, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): CSc1cccc(C(=O)NC[C@H]2CCCN2CCc2ccccc2)c1
InChIKey: LABFIALYPYPGFW-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat striata 5-hydroxytryptamine 1A receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.52, ALogP 3.85, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CSc1cccc(C(=O)NC[C@@H]2CCCN2CCc2ccccc2)c1
InChIKey: LABFIALYPYPGFW-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat striata 5-hydroxytryptamine 1A receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 354.52, ALogP 3.85, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Clc1cccc2c1CNCC2
InChIKey: HQSAGIBNZOOQQL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Dissociation constant(Ki) of compound was determined to measure PNMT-inhibitory potency
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 167.64, ALogP 1.99, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCc3cccc(C(=O)O)c3)ccc2n1Cc1ccccc1
InChIKey: NTMBMSPLOFNAOC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.49, ALogP 4.3, HBA 4, HBD 2, PSA 94.55, QED 0.44
Compound (SMILES): CC(C)N(C(=O)CN(C(=O)[C@@H](CCC(=O)O)NC(=O)Nc1ccccc1)c1ccccc1)c1ccccc1
InChIKey: UYHYPASNCCHSSE-RUZDIDTESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Tested for the 50% displacement of [125I]CCK-8 from membrane preparation isolated from CHO-K1 cells stably transfected with the cDNA of human Cholecystokinin type A receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 516.6, ALogP 4.52, HBA 4, HBD 3, PSA 119.05, QED 0.35
Compound (SMILES): CC(C)N(C(=O)CN(C(=O)CNC(=O)Nc1ccccc1)c1ccccc1)c1ccccc1
InChIKey: HONVEEQHGVXUMK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Tested for the 50% displacement of [125I]CCK-8 from membrane preparation isolated from CHO-K1 cells stably transfected with the cDNA of human Cholecystokinin type A receptor
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 444.54, ALogP 4.28, HBA 3, HBD 2, PSA 81.75, QED 0.54
Compound (SMILES): O=C(C(=O)N1CCCCC1C(=O)OCCCC1CCCCC1)C1CCCCC1
InChIKey: UKRQXJTZXSEWIU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.55, ALogP 4.42, HBA 4, HBD 0, PSA 63.68, QED 0.37
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2C1CCCCC1)c1ccc(F)cc1
InChIKey: DUQWSBIOJDFXKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor in NIH3T3 cells.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 401.53, ALogP 3.35, HBA 4, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): CCCCCCn1c(CCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2cccc(OC)c2)c1=O
InChIKey: MBBHBQQBNLSENT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Cotransfection activity against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 495.62, ALogP 4.71, HBA 7, HBD 1, PSA 95.58, QED 0.33
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(C(=O)O)cc21
InChIKey: PBQQBKGLQWKLKQ-QPEQYQDCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 340.34, ALogP 2.53, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): COc1cc2c(CC(N)=O)c(Br)n(Cc3ccccc3)c2cc1Cl
InChIKey: MQOBUYHKNMPMEF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.7, ALogP 4.14, HBA 3, HBD 1, PSA 57.25, QED 0.69
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human group1B phospholipase A2 fluorimetric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): CCC(OC)(c1cccc(COc2ccc3c(-c4ccccc4)c4c(cc3c2)C(=O)OC4)c1)c1nccs1
InChIKey: NWLWUOCHJFHUIU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro potency against human 5-Lipoxygenase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.64, ALogP 7.51, HBA 6, HBD 0, PSA 57.65, QED 0.2
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XBHDLYFGHVKBTL-FBHFSLSBSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 457.44, ALogP -1.25, HBA 7, HBD 8, PSA 216.35, QED 0.12
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC(C(=O)O)[C@H]1C(=O)O
InChIKey: HUWSZNZAROKDRZ-RRLWZMAJSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 0.873 nM (pChEMBL 9.0600004196167)
Descriptors: MW 483.57, ALogP -1.19, HBA 8, HBD 6, PSA 204.4, QED 0.15
Compound (SMILES): c1ccc(CC(c2ccccc2)c2ccncc2)cc1
InChIKey: HUOXUHKHSINJFL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Affinity to displace binding of [3H]WIN-35428 to dopamine transporter
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 259.35, ALogP 4.46, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): Cc1c(CC(N)=O)c2cc([N+](=O)[O-])ccc2n1Cc1ccccc1
InChIKey: HUGWWHHXJSCRIU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 323.35, ALogP 2.93, HBA 4, HBD 1, PSA 91.16, QED 0.58
Compound (SMILES): NC(=O)Cc1cn(Cc2ccccc2)c2ccc(OCCCP(=O)(O)O)cc12
InChIKey: QJKYFHMCVRIEKU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 402.39, ALogP 2.66, HBA 4, HBD 3, PSA 114.78, QED 0.38
Compound (SMILES): Cc1c(CC(N)=O)c2cc(O)ccc2n1Cc1ccccc1
InChIKey: GDDVEHDUMMPABM-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 294.35, ALogP 2.73, HBA 3, HBD 2, PSA 68.25, QED 0.78
Compound (SMILES): CCCc1c(CC(N)=O)c2cc(O)ccc2n1Cc1ccccc1
InChIKey: ZFDHLPIQZJACGD-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 322.41, ALogP 3.38, HBA 3, HBD 2, PSA 68.25, QED 0.73
Compound (SMILES): CSc1c(CC(N)=O)c2cc(O)ccc2n1Cc1ccccc1
InChIKey: YDNLVXRKKNIQGV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 326.42, ALogP 3.14, HBA 4, HBD 2, PSA 68.25, QED 0.71
Compound (SMILES): C#CC1(OC[n+]2ccn(C)c2/C=N/O)CCCC1.[Cl-]
InChIKey: LIWNMTVGDLAPHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 248.31, ALogP 1.04, HBA 4, HBD 1, PSA 50.63, QED 0.28
Compound (SMILES): C#CC1CCCCC1OC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: AVBQHNFOLXHJBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 262.33, ALogP 1.29, HBA 4, HBD 1, PSA 50.63, QED 0.29
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: WPXLGLWNXHFMTE-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 433.51, ALogP -0.79, HBA 6, HBD 5, PSA 163.5, QED 0.19
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N=C(N)N)C=C(C(O)O)O[C@H]1C(=O)N(C)C
InChIKey: AHQOZKODCKQHIM-NBEYISGCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 315.33, ALogP -3.19, HBA 6, HBD 5, PSA 163.5, QED 0.21
Compound (SMILES): COC1(c2cccc(OCc3ccc4c(-c5ccccc5)c5c(cc4c3)C(=O)OC5)c2)CCOCC1
InChIKey: ISLKUKGGPNPNKA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro potency against human 5-Lipoxygenase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.56, ALogP 6.41, HBA 5, HBD 0, PSA 53.99, QED 0.3
Compound (SMILES): CCCCc1ccc(S(N)(=O)=O)cc1
InChIKey: IWEMSJAOIKQBBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 213.3, ALogP 1.68, HBA 2, HBD 1, PSA 60.16, QED 0.83
Compound (SMILES): CCc1ccc(S(N)(=O)=O)cc1
InChIKey: MLTGAVXHWSDGIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 185.25, ALogP 0.9, HBA 2, HBD 1, PSA 60.16, QED 0.74
Compound (SMILES): COC(=O)c1ccccc1S(N)(=O)=O
InChIKey: VSOOBQALJVLTBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 215.23, ALogP 0.12, HBA 4, HBD 1, PSA 86.46, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)cc3)nc3sc(Cl)c(Cl)n23)cc1
InChIKey: AOXNXAQQOUPNLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.79, ALogP 6.09, HBA 5, HBD 0, PSA 51.44, QED 0.37