lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1cc(N)c(Br)cc1-2
InChIKey: DHEAPMKIXZVNIP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 307.15, ALogP 1.87, HBA 5, HBD 3, PSA 98.05, QED 0.65
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCC2
InChIKey: KWRRGOAPOBYBJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 362.52, ALogP 4.92, HBA 3, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1cc(C/N=C(\S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
InChIKey: GRZABEOCWCINDM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 549.76, ALogP 4.51, HBA 6, HBD 3, PSA 106.09, QED 0.16
Compound (SMILES): Cc1ccc(CC(COC(=O)C(C)(C)C)CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: MPSDSTPGUUFZSG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]RTX displacement.
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 553.72, ALogP 4.74, HBA 6, HBD 3, PSA 108.3, QED 0.13
Compound (SMILES): Cc1ccc(CC(COC(=O)C(C)(C)C)CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIKey: BJVPJHIGBXMZDK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]RTX displacement.
Measurement: Ki = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 535.73, ALogP 4.6, HBA 6, HBD 3, PSA 108.3, QED 0.13
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2F)CC1)c1ccc2c(c1)NCCCC2
InChIKey: DJYSGFMAGPVHMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 394.53, ALogP 5.45, HBA 3, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): COc1ccc(CN2CCC(CCC(=O)c3ccc4c(c3)NCCCC4)CC2)cc1
InChIKey: UHNUXPAANQWTDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 406.57, ALogP 5.32, HBA 4, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): Cc1c(Cc2ccncc2)nnc(Nc2ccc(Cl)cc2)c1C
InChIKey: ISZLWQNNDFZBEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 324.82, ALogP 4.48, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(Br)cc2)n1
InChIKey: MDMGROFXZGIDQC-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 405.68, ALogP 4.89, HBA 5, HBD 2, PSA 73.06, QED 0.65
Compound (SMILES): COc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1OC
InChIKey: MBPCWAWSQVINQF-AATRIKPKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 316.42, ALogP 4.6, HBA 4, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): NC(=O)C1(NC(=O)CCCSc2ccc(Cl)cc2Cl)Cc2ccccc2C1
InChIKey: RONMFZBBELKLKZ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P34948
Assay: Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.37, ALogP 4, HBA 3, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@@H](CC(=O)O)N2
InChIKey: PVNQAXDNDZYXIW-GOSISDBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 421.46, ALogP 2.06, HBA 5, HBD 3, PSA 118.63, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIKey: VCKKJKQZHHPPDR-LLVKDONJSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 337.34, ALogP 3.14, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)N3CCC[C@H]3C(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: SMZXYXKZTNLAKY-ITDIGPHOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity for human leukocyte elastase (HLE); Kreact/Kinact
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 416.41, ALogP -1.51, HBA 8, HBD 1, PSA 147.59, QED 0.42
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: QDDPMLXGLZRFTH-SMDDNHRTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.37, ALogP -2.04, HBA 8, HBD 1, PSA 147.59, QED 0.4
Compound (SMILES): COc1cccc(CN2CCC(CCC(=O)c3ccc4c(c3)NCCCC4)CC2)c1
InChIKey: HPJURFKSTPRCQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 406.57, ALogP 5.32, HBA 4, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)N(C)Cc3ccc(C(=O)O)cc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: VQDLJFJOUDBOID-QFBILLFUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.47, ALogP -0.23, HBA 8, HBD 1, PSA 147.59, QED 0.42
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)cc(-c2ccccc2)n1
InChIKey: NBMVJRWLSOWOPA-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.76, ALogP 4.12, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): CC1(C)C2CC[C@]1(C)CN(CC1CCCCC1)C2
InChIKey: OZWVJQQHNHWAKC-OMOCHNIRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma opioid receptor type 1
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 249.44, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CC1(C)C2CC[C@@]1(C)CN(CC1CCCCC1)C2
InChIKey: OZWVJQQHNHWAKC-LWKPJOBUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma opioid receptor type 1
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 249.44, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CC1(C)C2CC[C@]1(C)CN(CCC1CCCCC1)C2
InChIKey: UJFYUKXOMXZHHF-UHUGOGIASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma opioid receptor type 1
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 263.47, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): O=C(OCOCCN1CCCC1)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: GUMXVOWULZDTHA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 400.35, ALogP 4.81, HBA 4, HBD 0, PSA 38.77, QED 0.37
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)ncnc21
InChIKey: IZDKLIPLXAIBNF-YRKGHMEHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.26, ALogP -1.47, HBA 9, HBD 4, PSA 133.75, QED 0.52
Compound (SMILES): Nc1nc(O)c2c(ccc3cc([N+](=O)[O-])c(Br)cc32)n1
InChIKey: VEZOHHXLYSKAIT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 335.12, ALogP 2.74, HBA 6, HBD 2, PSA 115.17, QED 0.4
Compound (SMILES): COc1ccccc1CN1CCC(CCC(=O)c2ccc3c(c2)NCCCC3)CC1
InChIKey: IHHYWELXELLDTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 406.57, ALogP 5.32, HBA 4, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(N)cc(Nc2ccc3c[nH]nc3c2)n1
InChIKey: NWDSUYQWSHAINV-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.81, ALogP 4.01, HBA 6, HBD 3, PSA 101.74, QED 0.5
Compound (SMILES): Cc1ccc(F)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
InChIKey: GIAOKJRHBRIFJO-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 328.78, ALogP 4.57, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2)c(OC)c1
InChIKey: ZRDCNUALRUCCPA-DHZHZOJOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCN(CC)CCOCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: OPZQMZXXMIXWON-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.36, ALogP 5.05, HBA 4, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): O=C(NCOCCN1CCOCC1)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: OPEGJTACJSVUFB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 415.36, ALogP 3.62, HBA 4, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(Br)c3)c2c1C
InChIKey: FCNOOCZWZIUGIT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.19, ALogP 4.08, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(O)c3)c2c1C
InChIKey: YVRPTYQSCAYFMF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 254.29, ALogP 3.02, HBA 4, HBD 3, PSA 73.83, QED 0.66
Compound (SMILES): Nc1nc(Cl)c2ncn(/C=C3\CC3CO)c2n1
InChIKey: KKBVYTNBEFLMBF-GORDUTHDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by triplicate assay at low (~0.1 pfu/cell) multiplicity of injection (moi)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.68, ALogP 0.91, HBA 6, HBD 2, PSA 89.85, QED 0.77
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(Br)cc32)n1
InChIKey: GTCLUWHIGIAUGO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 290.12, ALogP 2.83, HBA 4, HBD 2, PSA 72.03, QED 0.62
Compound (SMILES): Nc1nc(O)c2c3ccccc3c3ccccc3c2n1
InChIKey: VIYJWTSKSLYKMI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 261.28, ALogP 3.22, HBA 4, HBD 2, PSA 72.03, QED 0.48
Compound (SMILES): CC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: QOFRFCMQEIQJSI-YUTYNTIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.3, ALogP -1.2, HBA 9, HBD 4, PSA 139.54, QED 0.55
Compound (SMILES): CO[C@]1(C)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: QLYXKKZKBILPJO-YUTYNTIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.3, ALogP -0.94, HBA 9, HBD 3, PSA 128.54, QED 0.66
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(OC)c1OC
InChIKey: LHNLHJJGLDWGFS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: drug resistance (vincristine) in AML-2/D100 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.65
Compound (SMILES): O=c1c(Cl)c(-c2ccccc2)oc2ccccc12
InChIKey: FHXDSQYFCFWKAW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 256.69, ALogP 4.11, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): COc1ccc2oc(C#Cc3ccccc3)c(O)c(=O)c2c1
InChIKey: ZRCYLWWPMYXQSY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 292.29, ALogP 2.91, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): CCCCCCCCCCCCNC(=N)N
InChIKey: HILAYQUKKYWPJW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.4, ALogP 3.39, HBA 1, HBD 3, PSA 61.9, QED 0.29
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1ccccc1)CCCC2
InChIKey: PRULHOMNCDTENF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 466.67, ALogP 6.9, HBA 3, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): CCCN1CCCCc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc21
InChIKey: YTVLWARKUSTOKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 418.63, ALogP 6.11, HBA 3, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CCN1CCCCc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc21
InChIKey: NYVKEUVLHDSEJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 404.6, ALogP 5.72, HBA 3, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): CN1CCCCc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc21
InChIKey: KFRWOMAUCWZWOD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.57, ALogP 5.33, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2/C=C1\CC1CO
InChIKey: BOCARSGZHMZWCE-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by triplicate assay at low (~0.1 pfu/cell) multiplicity of injection (moi)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.23, ALogP 0.26, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1cc(Br)ccc1-2
InChIKey: NRQYRGFHKMDBDL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of purified human thymidylate synthase isolated from an Escherichia coli harboring thy A gene cloned from SV40 transformed human fibroblast cells
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.14, ALogP 2.29, HBA 4, HBD 2, PSA 72.03, QED 0.78
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1cc(Cl)ccc1-2
InChIKey: GLHIZBRESSNYGC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 247.69, ALogP 2.18, HBA 4, HBD 2, PSA 72.03, QED 0.75
Compound (SMILES): O=P(O)(O)OCCCc1c[nH]c2ccccc12
InChIKey: NKEZSFZOUIIZFL-UHFFFAOYSA-N
Target: Tryptophan synthase alpha /beta chains (PROTEIN COMPLEX), Escherichia coli K-12
UniProt: P0A877
Assay: Binding affinity to tryptophan synthase alpha2/beta2 complex in Escherichia coli K-12 by equlibrium dialysis method
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 255.21, ALogP 2.21, HBA 2, HBD 3, PSA 82.55, QED 0.56
Compound (SMILES): CC(C)CC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(=O)O
InChIKey: ALIXZKUBHDEEGT-AEDUHMMZSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 507.63, ALogP 2.44, HBA 6, HBD 5, PSA 154.06, QED 0.26
Compound (SMILES): CC(C)CC(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(=O)O
InChIKey: ALIXZKUBHDEEGT-ZYFYDLNSSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 507.63, ALogP 2.44, HBA 6, HBD 5, PSA 154.06, QED 0.26
Compound (SMILES): CCCCC(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(=O)O
InChIKey: QSTGMGZXIKRTIF-ZYFYDLNSSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 507.63, ALogP 2.59, HBA 6, HBD 5, PSA 154.06, QED 0.24
Compound (SMILES): CN(CC(=O)O)C(=O)[C@@H]1N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1(C)C
InChIKey: BPMCOALHZUTAJK-MHYGZLNHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested in vitro for its inhibitory effect against Elastase using Suc-Ala--Ala-Pro-Ala-pNA as substrate
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.35, ALogP -1.68, HBA 6, HBD 2, PSA 141.16, QED 0.52
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: NVKAMPJSWMHVDK-GITKWUPZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 297.27, ALogP -2.3, HBA 9, HBD 5, PSA 159.51, QED 0.41
Compound (SMILES): Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)c2n1
InChIKey: UXUZARPLRQRNNX-DXTOWSMRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.24, ALogP -1.3, HBA 9, HBD 4, PSA 139.54, QED 0.53
Compound (SMILES): O=C1C=CC(=O)N1c1ccccc1
InChIKey: HIDBROSJWZYGSZ-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 173.17, ALogP 1.12, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): Nc1nc(Cl)c2c(ncn2/C=C2/CC2CO)n1
InChIKey: JEHZGLCGANTAPF-DJWKRKHSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by triplicate assay at low (~0.1 pfu/cell) multiplicity of injection (moi)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.68, ALogP 0.92, HBA 6, HBD 2, PSA 89.85, QED 0.77
Compound (SMILES): CCc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: ATPLLJHVRJWGIN-KHPPLWFESA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 298.38, ALogP 4.45, HBA 3, HBD 0, PSA 27.69, QED 0.74
Compound (SMILES): COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C(C)(C)C
InChIKey: BLEJDTRDMNNODF-WYMLVPIESA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 324.42, ALogP 5.25, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OCc3ccc(C(=O)O)cc3)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: COYUDYBWYOQQPF-DOTOQJQBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.43, ALogP -0.14, HBA 9, HBD 1, PSA 153.58, QED 0.44
Compound (SMILES): CCOc1ccc(-c2oc3cc(OCC)cc(O)c3c(=O)c2OCC)c(OCC)c1
InChIKey: VLJDEZHQCGNMQN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 414.45, ALogP 4.76, HBA 7, HBD 1, PSA 87.36, QED 0.54
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c(O)c1/C=C/C(C)C
InChIKey: KRGDFVQWQJIMEK-RMKNXTFCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 436.5, ALogP 5.76, HBA 6, HBD 3, PSA 100.13, QED 0.42
Compound (SMILES): COC(=O)C1(NC(=O)CCCOc2ccc(Cl)cc2Cl)Cc2ccccc2C1
InChIKey: LMXJCXPPVTVYHM-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P34948
Assay: Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 422.31, ALogP 3.98, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): O=C(CCCSc1ccc(Cl)c(Cl)c1)NC1(C(=O)NO)Cc2ccccc2C1
InChIKey: LMNYCZICCBTEFX-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Compound was tested for percentage inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 439.36, ALogP 4.02, HBA 4, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): NC(=O)C1(NC(=O)CCCOc2ccc(Cl)cc2Cl)Cc2ccccc2C1
InChIKey: NZINMNXQLRKZKD-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Compound was tested for percentage inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI).
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.3, ALogP 3.29, HBA 3, HBD 2, PSA 81.42, QED 0.69
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCCC4C(=O)NCC(=O)O)CC3)ccc21
InChIKey: VSAPBALCKYTRRE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 530.59, ALogP 1.03, HBA 7, HBD 4, PSA 171.47, QED 0.25
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c1.O=C(O)C(F)(F)F
InChIKey: JJOVANSIJDTOOW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa (fXa) was determined
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.51, ALogP 2.89, HBA 5, HBD 6, PSA 154, QED 0.19
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(C(=N)N)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JFQDECWZZRKOOL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa (fXa) was determined
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 439.52, ALogP 2.77, HBA 5, HBD 6, PSA 159.79, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NC(c1ccc(O)cc1)C(O)CC(=O)O)C(C)C
InChIKey: COTONBZMPNFRBG-LWXYIGGYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was measured for the apparent inhibition constant at pepsin
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 543.62, ALogP 2.48, HBA 7, HBD 6, PSA 174.29, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(c1ccc(O)cc1)C(O)CC(=O)O
InChIKey: COTONBZMPNFRBG-ZAZRXKFBSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was measured for the apparent inhibition constant at pepsin
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 543.62, ALogP 2.48, HBA 7, HBD 6, PSA 174.29, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(c1ccccc1)C(O)CC(=O)O
InChIKey: ZCQYSIOBSMLSDT-ZAZRXKFBSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Compound was measured for the apparent inhibition constant at pepsin
Measurement: Ki = 0.346 nM (pChEMBL 9.460000038146973)
Descriptors: MW 527.62, ALogP 2.77, HBA 6, HBD 5, PSA 154.06, QED 0.27
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2OC)c(OC)c1
InChIKey: KPJGABLCRGWDRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 displacement.
Measurement: Ki = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc3c[nH]nc3c2)n1
InChIKey: NHIUGIZOQBBOGQ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.81, ALogP 4.01, HBA 6, HBD 3, PSA 101.74, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(N)cc(Nc2ccc(Br)cc2)n1
InChIKey: PUSBQVLXBYVHHQ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.68, ALogP 4.89, HBA 5, HBD 2, PSA 73.06, QED 0.65
Compound (SMILES): Brc1ccccc1Nc1ncc[nH]1
InChIKey: KHNAVCNEASQADL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 238.09, ALogP 2.92, HBA 2, HBD 2, PSA 40.71, QED 0.84
Compound (SMILES): O=C1c2cc(Cl)ccc2-n2c1nc1ccccc1c2=O
InChIKey: WUCIHZUJKXUKMW-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 282.69, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2
InChIKey: DSZRZFCUYHAAAE-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.27, ALogP 2.24, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): Cn1cc[n+](CC(=O)c2ccc(Cl)cc2)c1.[Br-]
InChIKey: KXIKUNMXRCNYGK-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 235.69, ALogP 1.85, HBA 2, HBD 0, PSA 25.88, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(Nc2ccc(Br)cc2)nc(N)n1
InChIKey: BCMCLJBSGAKTRO-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.68, ALogP 4.89, HBA 5, HBD 2, PSA 73.06, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(N)cc(Nc2ccc(Cl)cc2)n1
InChIKey: WLAHVWKLBJSKHV-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 361.23, ALogP 4.78, HBA 5, HBD 2, PSA 73.06, QED 0.7
Compound (SMILES): CCCOc1cc(OCCC)c2c(=O)c(OCCC)c(-c3ccccc3)oc2c1
InChIKey: ABZJCSJCNNCZRY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.48, ALogP 5.83, HBA 5, HBD 0, PSA 57.9, QED 0.43
Compound (SMILES): CCOc1cc(O)c2c(=O)c(OCC)c(-c3ccccc3)oc2c1
InChIKey: ZPEWNDIPSPULBP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.35, ALogP 3.96, HBA 5, HBD 1, PSA 68.9, QED 0.77
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc(Nc2cccc([N+](=O)[O-])c2)nc(N)n1
InChIKey: UWKCHGZLRWERCP-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 385.81, ALogP 4.43, HBA 7, HBD 2, PSA 116.2, QED 0.48
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=N\OC)cc2)nc(N)n1
InChIKey: GKMIZOFFWGWSNY-WKIKZPBSSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 456.34, ALogP 5, HBA 7, HBD 2, PSA 94.65, QED 0.38
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(N(C(=O)CC(=O)O)C4CCCC4)CC3)ccc21
InChIKey: FXSYQODCNXHQNQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.59, ALogP 3.04, HBA 6, HBD 3, PSA 142.37, QED 0.25
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCCC4CO)CC3)ccc21
InChIKey: QVZZKXUZNHHNMN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 459.55, ALogP 1.82, HBA 6, HBD 3, PSA 125.3, QED 0.38
Compound (SMILES): C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(O)ccc3n2Cc2cccc(C(=N)N)c2)cc1.O=C([O-])C(F)(F)F
InChIKey: JFJBNDRDKHLOMR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa (fXa) was determined
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 456.57, ALogP 3.81, HBA 4, HBD 4, PSA 104.13, QED 0.19
Compound (SMILES): C/C(=C\c1ccc2c(c1)C(C)(C)CCS2)c1ccc(C(=O)O)cc1
InChIKey: IXFGZAXVTMBUTB-WYMLVPIESA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against RAR-alpha receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 338.47, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(N)nc(Nc2ccc(Cl)cc2)n1
InChIKey: RVSRWCXALFSUOD-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 361.23, ALogP 4.78, HBA 5, HBD 2, PSA 73.06, QED 0.7
Compound (SMILES): CCC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: DGOWDUFJCINDGI-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 246.31, ALogP 1.38, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(Nc2ccc3c[nH]nc3c2)nc(N)n1
InChIKey: SRPRDKREGMVGQM-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.81, ALogP 4.01, HBA 6, HBD 3, PSA 101.74, QED 0.5
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(=O)NO)cc2)nc(N)n1
InChIKey: IZSKXZKMVDSGJL-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 444.29, ALogP 3.75, HBA 7, HBD 4, PSA 122.39, QED 0.34
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C(C)(C)C(=O)N3CCNCC3)ccc21
InChIKey: LRJDUMJCODQEQO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 446.56, ALogP 1.52, HBA 6, HBD 3, PSA 117.1, QED 0.41
Compound (SMILES): CC1CCCN(C(=O)C(C)(C)c2ccc3c(c2)nc(Cc2ccc(C(=N)N)cc2)c(=O)n3C)C1
InChIKey: XKFOQXQRMWVYJC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.59, ALogP 3.34, HBA 5, HBD 2, PSA 105.07, QED 0.45
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=N\O)cc2)nc(N)n1
InChIKey: HRMBQEZPSJIQBQ-ZRGSRPPYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 442.32, ALogP 4.83, HBA 7, HBD 3, PSA 105.65, QED 0.29
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(C)=O)cc2)nc(N)n1
InChIKey: HPDOMZQXGYLEKW-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 427.3, ALogP 4.83, HBA 6, HBD 2, PSA 90.13, QED 0.55
Compound (SMILES): CC1(C)C2CC[C@]1(C)CN(CCC1CCCC1)C2
InChIKey: YMPBLRYDNWOVHM-OMOCHNIRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma opioid receptor type 1
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 249.44, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(N)=O)cc2)nc(N)n1
InChIKey: WBRJHLZKPTWHKZ-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 428.29, ALogP 3.73, HBA 6, HBD 3, PSA 116.15, QED 0.55
Compound (SMILES): CN1C(=O)N(C[C@@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
InChIKey: GFUITADOEPNRML-IAGOWNOFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1, MMP-3
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 436.55, ALogP 1.99, HBA 5, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C(C)(C)C(=O)N3CCCCC3)ccc21
InChIKey: ZZLHKGIGMFVTHQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.57, ALogP 3.1, HBA 5, HBD 2, PSA 105.07, QED 0.46
Compound (SMILES): CCOC(=O)C1(c2ccc3c(c2)nc(Cc2ccc(C(=N)N)cc2)c(=O)n3C)CC1
InChIKey: FCCJGNOUIYGKAC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 404.47, ALogP 2.4, HBA 6, HBD 2, PSA 111.06, QED 0.37
Compound (SMILES): CNC(=O)[C@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C(C)(C)C
InChIKey: QRXOZHSEEGNRFC-PWSUYJOCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1, MMP-3
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 315.41, ALogP 0.82, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](C)C(=O)NO)C(C)(C)C
InChIKey: WWNOVCQMRIZSRV-UTUOFQBUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1, MMP-3
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 329.44, ALogP 1.07, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](CN1C(=O)c2ccccc2C1=O)C(=O)NO)C(C)(C)C
InChIKey: KYOFVPKPPTUVKK-KURKYZTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human stromelysin-1, MMP-3
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 474.56, ALogP 1.34, HBA 6, HBD 4, PSA 144.91, QED 0.24
Compound (SMILES): CCNC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: BXEDCNVFSZUBPI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.24, ALogP 3.72, HBA 5, HBD 3, PSA 105.82, QED 0.65
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc(Cl)c3)cc3c(O)cccc32)c1
InChIKey: NKDGHZPUEJJHPY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa (fXa) was determined
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 432.91, ALogP 4.26, HBA 4, HBD 4, PSA 104.13, QED 0.27
Compound (SMILES): CSc1sc(C(=O)NN)c2c1C=CCC2
InChIKey: JKZGSVSZMWRNFW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 240.35, ALogP 2.03, HBA 4, HBD 2, PSA 55.12, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)C(O)C(/C=C/c1ccccc1)O2
InChIKey: ZUVYPUCXQZJIJC-VQHVLOKHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 296.32, ALogP 2.71, HBA 4, HBD 1, PSA 55.76, QED 0.95
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(O)ncnc31)[C@H](O)[C@@H]2O
InChIKey: ZESHFLAIHFABCS-PHPBVZTRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 278.27, ALogP -1.19, HBA 8, HBD 4, PSA 124.52, QED 0.54
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(O)ncnc31)[C@H](O)[C@@H]2O
InChIKey: QGRXLATXDZZJNU-XEMBYONJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 305.29, ALogP -1.44, HBA 8, HBD 4, PSA 133.39, QED 0.53
Compound (SMILES): CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(C)(C)C
InChIKey: OLEYZXUQGOKVKT-KFWWJZLASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human gelatinase B, MMP9
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 469.58, ALogP 0.72, HBA 6, HBD 4, PSA 148.15, QED 0.22
Compound (SMILES): Clc1cccc(Cl)c1Nc1ncc[nH]1
InChIKey: JMIQFISPBOHMQG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 228.08, ALogP 3.46, HBA 2, HBD 2, PSA 40.71, QED 0.83
Compound (SMILES): CC1(C)C2CC[C@]1(C)CN(C1CCCCC1)C2
InChIKey: GUXJMJUVMZUTSI-FQNRMIAFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma opioid receptor type 1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 235.41, ALogP 4.08, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CC1(C)C2CC[C@]1(C)CN(CCCC1CCCCC1)C2
InChIKey: IGNSVZGISIRXJL-WHCXFUJUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma opioid receptor type 1
Measurement: Ki = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 277.5, ALogP 5.11, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Nc1nc(O)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(CO)C[C@H]34)c2n1
InChIKey: KISLWFQKRFAWJK-OBPILZPTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 293.28, ALogP -1.61, HBA 9, HBD 5, PSA 150.54, QED 0.44
Compound (SMILES): CC(C)S(=O)(=O)NC(=O)c1cccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: MXAMTLFKQCXORY-DEOSSOPVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor was measured by displacement of [125I]CCK from guinea pig cortical membranes
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 539.66, ALogP 3.65, HBA 6, HBD 3, PSA 137.04, QED 0.51
Compound (SMILES): NC(=O)C1(NC(=O)CCCOc2ccc(Cl)cc2Cl)CCc2ccccc2C1
InChIKey: OZZIMKCUBHQQRG-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P34948
Assay: Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 421.32, ALogP 3.68, HBA 3, HBD 2, PSA 81.42, QED 0.67
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOC
InChIKey: GMUJSLQGNHXBQA-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 361.57, ALogP 5.89, HBA 2, HBD 1, PSA 38.33, QED 0.26