lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CCSc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: SYLPZJXUJQCIPH-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 512.07, ALogP 8.27, HBA 3, HBD 1, PSA 42.23, QED 0.21
Compound (SMILES): Cc1c(CCOc2cc(C(=O)O)on2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: RHQROKKYSBRSGA-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.96, ALogP 6.55, HBA 5, HBD 1, PSA 77.49, QED 0.27
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccc(Cl)c(C(F)(F)F)c1)CC2
InChIKey: YMDVHRSBNZMYOM-REWPJTCUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 491.99, ALogP 5.81, HBA 3, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2c1
InChIKey: MQAYMGGTPIYIHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE from bovine erythrocytes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.09, ALogP 6.59, HBA 4, HBD 3, PSA 79.04, QED 0.2
Compound (SMILES): COc1ccc2cnn(C[C@H](C)N)c2c1
InChIKey: WSEWULCWBQDNEH-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [125I]DOI binding to 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 205.26, ALogP 1.39, HBA 4, HBD 1, PSA 53.07, QED 0.82
Compound (SMILES): Cc1c(O)ccc2cnn(C[C@H](C)N)c12
InChIKey: UFWMKRXWOOOKPI-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [125I]DOI binding to 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 205.26, ALogP 1.4, HBA 4, HBD 2, PSA 64.07, QED 0.78
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(F)c21
InChIKey: TZBBLWXEAUOTGZ-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [125I]DOI binding to 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 209.22, ALogP 1.23, HBA 4, HBD 2, PSA 64.07, QED 0.78
Compound (SMILES): COc1cc(Nc2cncc(-c3cccc(NC(C)=O)c3)n2)cc(OC)c1OC
InChIKey: XHHWYSOCWRJUGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 394.43, ALogP 3.87, HBA 7, HBD 2, PSA 94.6, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccccc3)n2)c1
InChIKey: MKRMZWIJCMWBDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.35, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCNc3c4c(nc5cccc(Cl)c35)CCCC4)c2c1
InChIKey: LSGATBLIVMZRBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE from bovine erythrocytes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 519.09, ALogP 6.59, HBA 4, HBD 3, PSA 79.04, QED 0.2
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc4c(c3)OCCCO4)n2)c1
InChIKey: SNZNFJNCSRVWJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.42, ALogP 4.01, HBA 6, HBD 2, PSA 85.37, QED 0.72
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2c1
InChIKey: WLHRDALLBOSVLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combination with beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 309.37, ALogP 4.85, HBA 3, HBD 0, PSA 41.09, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)c2c1
InChIKey: HSPZASVVTPKCGM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE from bovine erythrocytes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 567.56, ALogP 7.63, HBA 4, HBD 3, PSA 79.04, QED 0.15
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc(-c3ccco3)[nH]n2)CC1
InChIKey: LPYJYJNIIRKQSC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 423.52, ALogP 3.01, HBA 6, HBD 2, PSA 86.63, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)n2)c1
InChIKey: NFTWEOSEEWLMRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 434.35, ALogP 4.8, HBA 6, HBD 2, PSA 85.37, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc4c(c3)OC(F)(F)O4)n2)c1
InChIKey: RZVOBOMCZOXHTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 384.34, ALogP 4.17, HBA 6, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): CC(C)COc1ccc(C(=O)c2ccc(OCC(C)C)c(CCC(=O)O)c2)cc1
InChIKey: IXOKIWZMTKUQKC-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (unknown origin) expressed in TPA-stimulated mouse NIH3T3 cells by luciferase reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.5, ALogP 5, HBA 4, HBD 1, PSA 72.83, QED 0.54
Compound (SMILES): NCCn1ncc2ccc(O)cc21
InChIKey: RVQKKYXTHSVLLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [125I]DOI binding to 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 177.21, ALogP 0.7, HBA 4, HBD 2, PSA 64.07, QED 0.71
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)cc21
InChIKey: WBYHTZYHAFNBKW-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [125I]DOI binding to 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 191.23, ALogP 1.09, HBA 4, HBD 2, PSA 64.07, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3cccc4c3OC(F)(F)C(F)(F)O4)n2)c1
InChIKey: LDSWLRCAVNUBMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.35, ALogP 4.8, HBA 6, HBD 2, PSA 85.37, QED 0.57
Compound (SMILES): COc1ccc(OCCNc2cncc(-c3cccc(NC(C)=O)c3)n2)cc1
InChIKey: GRJCMBQOXBJUJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 378.43, ALogP 3.6, HBA 6, HBD 2, PSA 85.37, QED 0.58
Compound (SMILES): O=C(O)[C@H]1CC[C@H]2CN[C@H](C(=O)O)[C@H]21
InChIKey: LXFIOZSRMYVFHN-YTLHQDLWSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Activity against human EAAT2 transfected in HEK293 cells
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 199.21, ALogP -0.23, HBA 3, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): COc1ccccc1CC1(C)SC(O)=C(C)C1=O
InChIKey: NXWQXQMALARPAW-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.35, ALogP 3.1, HBA 4, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1cc(CNc2cncc(-c3cccc(NC(C)=O)c3)n2)cc(OC)c1OC
InChIKey: LLXKKDSZHADWJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.46, ALogP 3.74, HBA 7, HBD 2, PSA 94.6, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCc3cccc(F)c3)n2)c1
InChIKey: JHOWTFRMOUVWQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.37, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): c1ccc(Cn2c(-c3ccccn3)nc3ccccc32)cc1
InChIKey: XBAHLDPYUIFKLE-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 992 nM (pChEMBL 6)
Descriptors: MW 285.35, ALogP 4.15, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): Cc1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: JFZWYCKQERNEBJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 7157 nM (pChEMBL 5.139999866485596)
Descriptors: MW 215.28, ALogP 2.99, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCc3ccoc3)n2)c1
InChIKey: NWZWUOACKDKPFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 308.34, ALogP 3.31, HBA 5, HBD 2, PSA 80.05, QED 0.76
Compound (SMILES): Cc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: WCJGWNYPOLQBKZ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 496.01, ALogP 7.56, HBA 3, HBD 1, PSA 51.46, QED 0.24
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NN(C)c3ccccc3)n2)c1
InChIKey: DHWSDQAWLZEOQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.4, ALogP 3.57, HBA 5, HBD 2, PSA 70.15, QED 0.7
Compound (SMILES): Oc1cccnc1-c1nc2ccccc2[nH]1
InChIKey: SRYNFTOUOFLELK-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 211.22, ALogP 2.33, HBA 3, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): c1ccc2[nH]c(-c3cnccn3)nc2c1
InChIKey: RUDHSKFULPGCLM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 4591 nM (pChEMBL 5.340000152587891)
Descriptors: MW 196.21, ALogP 2.02, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): Cn1c(-c2cscn2)nc2ccccc21
InChIKey: CSAHSZPPHOXJAP-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 215.28, ALogP 2.7, HBA 4, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): c1ccc(Cn2c(-c3cscn3)nc3ccccc32)cc1
InChIKey: RWZYJIHLVDIUBB-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 291.38, ALogP 4.21, HBA 4, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-c5ncccn5)c4)CC3)c2c1
InChIKey: BPMOXLBZGFFVMW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 486.58, ALogP 3.63, HBA 8, HBD 1, PSA 96.62, QED 0.36
Compound (SMILES): O=C(O)c1ccc(OCCc2cn(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: DLYDJPUMXHFHLR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.98, ALogP 7.25, HBA 3, HBD 1, PSA 51.46, QED 0.25
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCBr)cc1OC2(C)C
InChIKey: RJPGJHLVEUSRRA-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 421.42, ALogP 6.85, HBA 2, HBD 1, PSA 29.46, QED 0.32
Compound (SMILES): COC(=O)c1ccc(OCCc2c(C(C)(C)C)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIKey: NZKZYVXYDPGVAP-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 552.11, ALogP 8.64, HBA 4, HBD 0, PSA 40.46, QED 0.18
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc4c(c3)C(=O)OC4)n2)c1
InChIKey: BOJDCYLXQYKJPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 360.37, ALogP 3.52, HBA 6, HBD 2, PSA 93.21, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3cc(Cl)nc(Cl)c3)n2)c1
InChIKey: HBZLYXODYAMSLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 374.23, ALogP 4.55, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): CC(C)NCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIKey: JPPCGDGMQGJGQK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: EC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.33, ALogP 2.86, HBA 8, HBD 2, PSA 100.11, QED 0.29
Compound (SMILES): Cc1c(CCOc2ccc(C(=O)O)c(F)c2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: SFKYNISBCJFHBK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 514, ALogP 7.7, HBA 3, HBD 1, PSA 51.46, QED 0.23
Compound (SMILES): Oc1ccc(-c2nc3ccccc3s2)cc1O
InChIKey: JJFUOTLAXRJGLS-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase assessed as p-nitrophenol formation after 30 mins by spectrophotometric method
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 243.29, ALogP 3.37, HBA 4, HBD 2, PSA 53.35, QED 0.64
Compound (SMILES): c1ccc2sc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: KFRUKJKGQSVNAD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 255.3, ALogP 3.69, HBA 4, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: QNRYHDKBHDCJAD-ZTYOUPSCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 775.13, ALogP 10.65, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JPMMQQWPKSNQLI-LKCKTBJASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibitory concentration against human Adenosine A3 receptor mediated inhibition of cyclic AMP in transfected CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 344.78, ALogP -0.86, HBA 9, HBD 4, PSA 139.18, QED 0.52
Compound (SMILES): Cc1c(C(=O)C(=O)Nc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: CGEZENKSRRPLKV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 522.99, ALogP 6.76, HBA 4, HBD 2, PSA 88.4, QED 0.18
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3nc(C(C)(C)C)cs3)n2)c1
InChIKey: JVRVIJGVFCOEMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.48, ALogP 4.6, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): Cc1c(CCOc2ccc(C(=O)O)cn2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: HYFKXXJRSSSOGP-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 496.99, ALogP 6.96, HBA 4, HBD 1, PSA 64.35, QED 0.25
Compound (SMILES): COc1ccc2c(c1)CCC1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ncccc5c4)CC3)CCN21
InChIKey: MOCJUYFHWOGASB-JZGZJDTKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD 128907 from rat ventral striatal membrane dopamine D3-like receptor
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 498.67, ALogP 5.06, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: KQEDWUPJFFHILG-QMWPFBOUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibitory concentration against human Adenosine A3 receptor mediated inhibition of cyclic AMP in transfected CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 358.81, ALogP -0.4, HBA 9, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCc3ccc(F)c(Cl)c3)n2)c1
InChIKey: DXCYGLXVGWPKEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 370.81, ALogP 4.51, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4cccnc4)c3)cnc2c1
InChIKey: TZAVGKNCJLWMIC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 285.35, ALogP 4.37, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCC1CN(CC[C@H]3CC[C@H](NC(=O)c4cccc5cccnc45)CC3)CCN21
InChIKey: PIHZDDZVIOMFHO-HDVKRFLQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]PD 128907 from rat ventral striatal membrane dopamine D3-like receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 498.67, ALogP 5.06, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: GFQMHVYMEKXHDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combination with beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: SABYITLYKSVAAD-CNEMSGBDSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.43, ALogP -1.58, HBA 13, HBD 5, PSA 212.01, QED 0.28
Compound (SMILES): CCCCCCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: XYCUPWIQTMBVDZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against FAAH in Wistar rat brain homogenate at pH 9.0
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 350.46, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): c1csc(-c2nc3ccccc3[nH]2)c1
InChIKey: XXCGVPNWMZKOER-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 200.27, ALogP 3.29, HBA 2, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): c1coc(-c2nc3ccccc3[nH]2)c1
InChIKey: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.2, ALogP 2.82, HBA 2, HBD 1, PSA 41.82, QED 0.63
Compound (SMILES): Oc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: XWXMGTIHBYFTIE-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP 2.94, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): N/C(S)=N/c1nc2ccccc2[nH]1
InChIKey: SLMDQOMBRAMXSN-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 8956 nM (pChEMBL 5.050000190734863)
Descriptors: MW 192.25, ALogP 1.44, HBA 2, HBD 3, PSA 67.06, QED 0.36
Compound (SMILES): O=C(O)c1ccc(OCC(O)Cc2cn(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)cc1
InChIKey: GIRRXIJFICRZIJ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 512.01, ALogP 6.61, HBA 4, HBD 2, PSA 71.69, QED 0.23
Compound (SMILES): O=C(O)c1cccc(CC(O)Cc2cn(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)c1
InChIKey: NYZSJFUJUXWHFH-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 496.01, ALogP 6.78, HBA 3, HBD 2, PSA 62.46, QED 0.25
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNC(=O)CCC
InChIKey: FRXFHGCFWRSQGQ-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): Cc1c(CC[S+]([O-])c2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: PFZDVGZJUMSHRH-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 528.07, ALogP 7.29, HBA 3, HBD 1, PSA 65.29, QED 0.22
Compound (SMILES): C[C@@H](N)Cn1ncc2ccc(O)cc21
InChIKey: WBYHTZYHAFNBKW-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [125I]DOI binding to 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 191.23, ALogP 1.09, HBA 4, HBD 2, PSA 64.07, QED 0.75
Compound (SMILES): Cc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: GPXHECQVTSMOJN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 544.07, ALogP 6.96, HBA 4, HBD 1, PSA 76.37, QED 0.23
Compound (SMILES): C[N+](C)(CC#CCN1CCCC1=O)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: PRKPEGFLSAHXKC-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine heart muscarinic receptor M2
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 496.7, ALogP 3.01, HBA 3, HBD 0, PSA 57.69, QED 0.18
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4cc5ccccc5oc4=O)CC3)c2c1
InChIKey: HNQJFNMZAOAKHB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 476.53, ALogP 3.28, HBA 8, HBD 1, PSA 101.05, QED 0.31
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc5nccnc45)CC3)oc12
InChIKey: DTQBVMPAFWTCFE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 459.55, ALogP 3.72, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): COc1ccc2ccnc(N3CCN(CCCCNC(=O)c4cc5cccc(OC)c5o4)CC3)c2c1
InChIKey: IKWFRNZOZWEGCD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 488.59, ALogP 4.33, HBA 7, HBD 1, PSA 80.07, QED 0.35
Compound (SMILES): Cc1c(CCNc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: DZNOQUGZSMUSRF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 495.02, ALogP 7.59, HBA 3, HBD 2, PSA 54.26, QED 0.23
Compound (SMILES): CCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CCCOC(CO)CO
InChIKey: WWBKAQQXNUZJLA-GTIIYDKQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor
Measurement: EC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.65, ALogP 6.53, HBA 3, HBD 2, PSA 49.69, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCc3ccccn3)n2)c1
InChIKey: KBTGWRVIMPDTFG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.37, ALogP 3.11, HBA 5, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCc3ccccc3)n2)c1
InChIKey: APNYMHFAZCCZRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 318.38, ALogP 3.71, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nonc5c4)CC3)c2c1
InChIKey: CWNXARPODKGZCQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 450.5, ALogP 2.7, HBA 9, HBD 1, PSA 109.76, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cccc(OC)c3o2)CC1
InChIKey: RZJRKBKBJHIRPW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 437.54, ALogP 3.78, HBA 6, HBD 1, PSA 67.18, QED 0.51
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-c5noc(C)n5)c4)CC3)c2c1
InChIKey: ZPVPYUKSPMCCQN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 490.56, ALogP 3.53, HBA 9, HBD 1, PSA 109.76, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNC(=O)CC
InChIKey: CCBPBZSPLSJBNV-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 345.57, ALogP 6.66, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCCc3ccccc3)n2)c1
InChIKey: KPUDQOJMEHYWFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 332.41, ALogP 3.76, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCCCc3ccccc3)n2)c1
InChIKey: NBTVCGJHKNPKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.43, ALogP 4.15, HBA 4, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): CCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO
InChIKey: KLWBHADJSFOWAR-FARPMTRTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.68, ALogP 6.92, HBA 3, HBD 2, PSA 49.69, QED 0.17
Compound (SMILES): CCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIKey: TZUOUKOUMVGQRG-FARPMTRTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor
Measurement: EC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.66, ALogP 6.44, HBA 4, HBD 2, PSA 66.76, QED 0.14
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(N5CCOCC5)c4)CC3)c2c1
InChIKey: DNZUVQAJHJARBX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 493.61, ALogP 3.01, HBA 8, HBD 1, PSA 83.31, QED 0.46
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-n5ccnc5)c4)CC3)c2c1
InChIKey: YSIFTTPUSXNYII-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 5539 nM (pChEMBL 5.260000228881836)
Descriptors: MW 474.57, ALogP 3.35, HBA 8, HBD 1, PSA 88.66, QED 0.37
Compound (SMILES): C[C@@](N)(CCc1ccc(OCCCCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1)COP(=O)(O)O
InChIKey: KPWIKEPVWRXDHZ-MUUNZHRXSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding potency at human S1P3 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 607.65, ALogP 5.89, HBA 10, HBD 4, PSA 196.1, QED 0.05
Compound (SMILES): CCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)CO
InChIKey: ZFZHZEMVBQJUNT-GTIIYDKQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor
Measurement: EC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.63, ALogP 6.05, HBA 4, HBD 2, PSA 66.76, QED 0.16
Compound (SMILES): CCCCCCCCCCC(C)C1(C)SC(O)=C(C)C1=O
InChIKey: QJVVGKLFUOHZDC-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibitory activity against FabH from Escherichia coli ANSI
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 312.52, ALogP 6.02, HBA 3, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4cc(-c5ccco5)[nH]n4)CC3)c2c1
InChIKey: MQCABDUKZLMPQP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 464.53, ALogP 3.15, HBA 8, HBD 2, PSA 112.66, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nonc3c2)CC1
InChIKey: XRZGFBAAWMVHMU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 409.49, ALogP 2.56, HBA 7, HBD 1, PSA 83.73, QED 0.57
Compound (SMILES): N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1ccccc1
InChIKey: JMYXUNDVJSFZGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.4, ALogP 4.23, HBA 5, HBD 1, PSA 86.49, QED 0.78
Compound (SMILES): Cc1c(CCCCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: VGTHAPHFJJDORC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 524.06, ALogP 8.34, HBA 3, HBD 1, PSA 51.46, QED 0.19
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIKey: TXTKXFOMRHZRLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 362.39, ALogP 3.62, HBA 6, HBD 2, PSA 85.37, QED 0.74
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(Cl)cc2)SC1=O
InChIKey: GUDJJBDXCKAYMW-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.76, ALogP 3.75, HBA 3, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CC1=C(O)C(C)(Cc2ccc(F)cc2)SC1=O
InChIKey: RUJYFWILENXZAO-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.31, ALogP 3.23, HBA 3, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nccnc5c4)CC3)c2c1
InChIKey: XACDTORTLZTQDA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.54, ALogP 3.11, HBA 8, HBD 1, PSA 96.62, QED 0.4
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: DDFVILDYNDAEIK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 452.51, ALogP 2.9, HBA 8, HBD 1, PSA 89.3, QED 0.52
Compound (SMILES): Cc1c(CC[S+]([O-])CCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: MRGHYHGJTPVEMT-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 556.13, ALogP 7.47, HBA 3, HBD 1, PSA 65.29, QED 0.18
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(N5CCOCC5)cc4)CC3)c2c1
InChIKey: DTUIKCYPLPUCPC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 493.61, ALogP 3.01, HBA 8, HBD 1, PSA 83.31, QED 0.46
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(-n5ccnc5)cc4)CC3)c2c1
InChIKey: VAEZCFWPDODBFF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 474.57, ALogP 3.35, HBA 8, HBD 1, PSA 88.66, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nccnc3c2)CC1
InChIKey: WQWLYKDRIFAQER-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 419.53, ALogP 2.97, HBA 6, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): Cc1c(CCS(=O)(=O)CCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: YKEFGFHRBSXKTI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 572.13, ALogP 7.14, HBA 4, HBD 1, PSA 76.37, QED 0.19
Compound (SMILES): CCCCCCCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S
InChIKey: ACGQTBAFQLDLFS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against FAAH in Wistar rat brain homogenate at pH 9.0
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 408.61, ALogP 5.79, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S
InChIKey: PYMIGJNOWTVJSS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against FAAH in Wistar rat brain homogenate at pH 9.0
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 464.72, ALogP 7.35, HBA 2, HBD 1, PSA 32.34, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: UBPODDPFCZVNDC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 411.5, ALogP 2.76, HBA 6, HBD 1, PSA 63.27, QED 0.67
Compound (SMILES): Cc1c(CCC(=O)NCc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: GZGOCQSUOUYMTB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 537.06, ALogP 7.19, HBA 3, HBD 2, PSA 71.33, QED 0.21
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(Cl)c21
InChIKey: VCXUEWRCJZWCJB-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [125I]DOI binding to 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 225.68, ALogP 1.74, HBA 4, HBD 2, PSA 64.07, QED 0.82
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(I)c21
InChIKey: NTWCUBZMEYKYQE-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [125I]DOI binding to 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 317.13, ALogP 1.69, HBA 4, HBD 2, PSA 64.07, QED 0.83
Compound (SMILES): c1ccc2[nH]c(Nc3nccs3)nc2c1
InChIKey: DDMZUSPZBMCBRS-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 216.27, ALogP 2.76, HBA 4, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCN3CCN(c4[nH]nc5ccccc45)CC3)oc12
InChIKey: RZKVFRDPHKJKDU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from cloned human dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 447.54, ALogP 3.65, HBA 6, HBD 2, PSA 86.63, QED 0.4
Compound (SMILES): C[N+](C)(CCCCCC[N+]1(CC#CCN2CCCC2=O)CCCC1)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: FUGSLISTXUVXCK-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine heart muscarinic receptor M2
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 522.73, ALogP 3.55, HBA 3, HBD 0, PSA 57.69, QED 0.17
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCc3ccc4c(c3)OCCO4)n2)c1
InChIKey: RICRNXHHSBGKSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 376.42, ALogP 3.49, HBA 6, HBD 2, PSA 85.37, QED 0.71
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCc3ccc4c(c3)OCO4)n2)c1
InChIKey: GPHPIMUYAQUIEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 362.39, ALogP 3.44, HBA 6, HBD 2, PSA 85.37, QED 0.72
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)CC
InChIKey: HOXOFQRJSLAPOO-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.54, ALogP 6.27, HBA 1, HBD 1, PSA 29.1, QED 0.28
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)CCC
InChIKey: TVEVVHHVLQUIBI-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.57, ALogP 6.66, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): C[C@@](N)(CCc1ccc(OCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1)COP(=O)(O)O
InChIKey: GQKMKQZYHICVOC-RUZDIDTESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding potency at human S1P1 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 565.56, ALogP 4.72, HBA 10, HBD 4, PSA 196.1, QED 0.07
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCc3cc(C)on3)n2)c1
InChIKey: UJOLEAOYRSZYCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 323.36, ALogP 3.01, HBA 6, HBD 2, PSA 92.94, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(NCc3cc(C)[nH]n3)n2)c1
InChIKey: GIHLYUUIMBKART-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibitory activity against human B-RAF
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.37, ALogP 2.75, HBA 5, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)CCO
InChIKey: SWYZOYVKGHWNNX-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.54, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CCNCC(=O)N1CCC[C@H]1C#N)CC2
InChIKey: XDQQWXJAAYYRMM-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.48, ALogP 1.08, HBA 6, HBD 1, PSA 94.9, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCc2cc(F)ccc2C1
InChIKey: IZKAXKCVSYQXDY-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 358.42, ALogP 1.2, HBA 4, HBD 1, PSA 76.44, QED 0.8
Compound (SMILES): Cc1nc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
InChIKey: ZOPLPSKLHFWWGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 519.37, ALogP 3.46, HBA 7, HBD 2, PSA 152.24, QED 0.45
Compound (SMILES): Cc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2cccc(Cl)c2n1C(c1ccccc1)c1ccccc1
InChIKey: UUNXYWXFXDZTLF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 544.07, ALogP 6.96, HBA 4, HBD 1, PSA 76.37, QED 0.23
Compound (SMILES): c1ccc(-c2nc3ncc[nH]c-3n2)nc1
InChIKey: SEABXDNEUDFMBH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 197.2, ALogP 1.37, HBA 4, HBD 1, PSA 67.35, QED 0.64