lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1
InChIKey: NTNYHMJYSGPGCQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.34, ALogP 2.67, HBA 3, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1CCC(=O)O
InChIKey: MLCYRSPCPRZKNI-QPEQYQDCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.22, ALogP 3.6, HBA 2, HBD 3, PSA 82.19, QED 0.71
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3cccc(C)c32)c1CCC(=O)O
InChIKey: WFEYKXAXXWJCGD-JYRVWZFOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIKey: GNHGMLHHGVQGSW-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.28, ALogP 1.51, HBA 3, HBD 1, PSA 80.47, QED 0.87
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)c3ccc(O)c(O)c3)nc2c1
InChIKey: APROZIDTZCKCHQ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 2.96, HBA 6, HBD 3, PSA 95.44, QED 0.38
Compound (SMILES): CCCN1CN(C)C2(CCN(CCCOc3ccc(F)cc3)CC2)C1=O
InChIKey: YMVQALMWTZNEQG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 363.48, ALogP 2.57, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): CC(C)NC1(C(N)=O)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: DQWLSHWCPUSFFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.45, ALogP 2.11, HBA 4, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIKey: AOGHSWJOFVVPJI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Cotransfection activity of compound against human Peroxisome proliferator activated receptor gamma was determined
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 451.57, ALogP 4.23, HBA 6, HBD 1, PSA 86.35, QED 0.47
Compound (SMILES): Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
InChIKey: RSPDQFOJWPXTPN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR K37Q mutant by spectrophotometric assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: JDISROKFUAYCBM-NDENLUEZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIKey: OPWQYOUZRHDKBR-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA PLA2 by fluorimetric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 430.44, ALogP 3.23, HBA 4, HBD 3, PSA 114.78, QED 0.34
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2cc(-c3ccccc3)ccc21
InChIKey: CEFJMJRPRONXNH-UNOMPAQXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.42, ALogP 4.5, HBA 2, HBD 3, PSA 82.19, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: XLHWOGDAUMWGHR-BKUYFWCQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: IYOHDJYJJGGYFL-DHDCSXOGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 3.15, HBA 3, HBD 3, PSA 91.42, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIKey: JAKZLBJBNMIQMP-BKUYFWCQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: MPBRWFJYTOVGPY-MOSHPQCFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1CCC(=O)O
InChIKey: APYYTEJNOZQZNA-MOSHPQCFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.45, ALogP 4.81, HBA 2, HBD 3, PSA 82.19, QED 0.55
Compound (SMILES): CSC(=N)N
InChIKey: SDDKIZNHOCEXTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 90.15, ALogP 0.24, HBA 2, HBD 2, PSA 49.87, QED 0.33
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): NC(=O)C1(NC2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: NJIUVZMPUMVXGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 389.52, ALogP 3.03, HBA 4, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCCCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: FMBBESBFVOSQSS-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Compound was tested for the inhibitory activity against human pancreatic PLA2
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 380.44, ALogP 3.27, HBA 4, HBD 2, PSA 94.55, QED 0.56
Compound (SMILES): CCN1CNC(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: YEQJFVRVXBZCEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 347.43, ALogP 2.03, HBA 4, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): CCCCN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: VQOFRAUEWAFOEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.52, ALogP 3.15, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): CC(C)N1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: KKTPGSBDSZRGAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 375.49, ALogP 2.76, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCCN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: QLEPGKIQCRBVIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 375.49, ALogP 2.76, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CC(N)Cc1c2ccoc2c(Br)c2ccoc12
InChIKey: GIKPTWKWYXCBEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Antagonistic activity measured for 5-hydroxytryptamine 2A receptor using [3H]-MDL- 100,907 as radioligand in rat cortical homogenates.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 294.15, ALogP 3.83, HBA 3, HBD 1, PSA 52.3, QED 0.78
Compound (SMILES): Clc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: OGHDWFXSMLKLNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 417.94, ALogP 4.73, HBA 5, HBD 1, PSA 43.76, QED 0.67
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2cccc(c2)C[C@H]1CS
InChIKey: YSERSWXWBJFHEC-GJZGRUSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: UEBHJYBPNYHDCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 347.43, ALogP 1.98, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(C)c2=O)cc1C
InChIKey: WBSJUJMKLGJNOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Cotransfection activity of compound against human Peroxisome proliferator activated receptor gamma was determined
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.54, ALogP 3.66, HBA 6, HBD 1, PSA 86.35, QED 0.55
Compound (SMILES): CC(C)N1CNC(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: YCKVVNHIAYNYHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.46, ALogP 2.42, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CN1CNC(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: GRADLHIYNHRBCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 333.41, ALogP 1.64, HBA 4, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(C(=O)O)cc21
InChIKey: PBQQBKGLQWKLKQ-QPEQYQDCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.34, ALogP 2.53, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Mus musculus
UniProt: P31482
Assay: Inhibition of mouse group2A phospholipase A2 fluorimetric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC(C(=O)O)[C@H]1C(=O)O
InChIKey: HUWSZNZAROKDRZ-RRLWZMAJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Binding affinity against Angiotensin I converting enzyme from rat testis
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 483.57, ALogP -1.19, HBA 8, HBD 6, PSA 204.4, QED 0.15
Compound (SMILES): c1ccc(CC(c2ccccc2)c2ccncc2)cc1
InChIKey: HUOXUHKHSINJFL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake evaluated at the monoamine transporter (NET)
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 259.35, ALogP 4.46, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1S(N)(=O)=O
InChIKey: VSOOBQALJVLTBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory concentration against human cystolic isozyme II of Carbonic anhydrase
Measurement: IC50 = 73900 nM (pChEMBL 4.130000114440918)
Descriptors: MW 215.23, ALogP 0.12, HBA 4, HBD 1, PSA 86.46, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1
InChIKey: RUPYVFAPAMOERU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.38, ALogP 3.03, HBA 3, HBD 1, PSA 57.25, QED 0.79
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: LWMXWHIOMHIBJP-SPKNWQAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 789.16, ALogP 11.04, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): O=C(CCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BLLZZELIHPPMIK-UXSWXOBSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 775.13, ALogP 10.65, HBA 6, HBD 0, PSA 59.08, QED 0.11
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)cc1
InChIKey: RDIYTLWMJLEVPM-NDENLUEZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: IZKQKZYHPAYOKJ-UNOMPAQXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c(C)c1CCC(=O)O
InChIKey: NCORNUPANAVMRQ-ZSOIEALJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 = 84800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 389.43, ALogP 1.79, HBA 4, HBD 4, PSA 142.35, QED 0.58
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c(C)c1CCC(=O)O
InChIKey: AVQJNCBAUVLRRN-ZSOIEALJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP 2.84, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C)c1CCC(=O)O
InChIKey: CQXPYMNBBOWLME-ZSOIEALJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.25, ALogP 3.9, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC(C(=O)O)[C@@H]1C(=O)O
InChIKey: HUWSZNZAROKDRZ-QAZIYBTRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Binding affinity against Angiotensin I converting enzyme from rat testis
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.57, ALogP -1.19, HBA 8, HBD 6, PSA 204.4, QED 0.15
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)c1
InChIKey: YAHVZVQVATYZMK-NDENLUEZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): O=C(CCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: ZLZOQZBMSGPYPY-UBHOSDFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 761.1, ALogP 10.26, HBA 6, HBD 0, PSA 59.08, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1ccccc1
InChIKey: CQEDUEBRINEBGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 production
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 264.31, ALogP 2.25, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(CCO)c2=O)cc1
InChIKey: YUKWDLIKAHBTHE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor delta was determined
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 453.54, ALogP 2.81, HBA 7, HBD 2, PSA 106.58, QED 0.46
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1
InChIKey: LLCRQHGZDKIAJY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vivo ability to inhibit cyclooxygenase-1 enzyme in human whole blood was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.46, ALogP 4.13, HBA 5, HBD 0, PSA 51.44, QED 0.56
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(-c2ccccc2)c1
InChIKey: CXAFWBHDYGONMZ-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Compound was tested for inhibition of porcine secretory pancreatic Phospholipase A2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.47, ALogP 3.8, HBA 5, HBD 2, PSA 111.62, QED 0.32
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2cccc(OC)c2)c1=O
InChIKey: OLSNNSDAOCWUDV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor delta was determined
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.57, ALogP 3.93, HBA 7, HBD 1, PSA 95.58, QED 0.43
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nc2O)cc1
InChIKey: PNHFDVSKDSLUFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor delta was determined
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 409.49, ALogP 3.76, HBA 6, HBD 2, PSA 97.47, QED 0.56
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XBHDLYFGHVKBTL-ZROIDTBISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Binding affinity against Angiotensin I converting enzyme from rat testis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 457.44, ALogP -1.25, HBA 7, HBD 8, PSA 216.35, QED 0.12
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UXBBHVLOFHSZJG-ZROIDTBISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Binding affinity against Angiotensin I converting enzyme from rat testis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.53, ALogP -1.53, HBA 8, HBD 7, PSA 213.19, QED 0.13
Compound (SMILES): c1ccc(C(c2ccccc2)c2ccncc2)cc1
InChIKey: ZWLWOTHDIGRTNE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT uptake evaluated at the Serotonin transporter
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 245.32, ALogP 4.26, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): c1ccc(Cc2ccncc2)cc1
InChIKey: DBOLXXRVIFGDTI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake evaluated at the monoamine transporter (NET)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 169.23, ALogP 2.67, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(C(C)c2ccccc2)c1=O
InChIKey: JPZWIGDPGASOSL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor delta was determined
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 451.57, ALogP 4.48, HBA 6, HBD 1, PSA 86.35, QED 0.46
Compound (SMILES): c1cncc(-c2c3ccccc3cc3ccccc23)c1
InChIKey: XVELJKVGYZEBLI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake evaluated at the monoamine transporter (NET)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 5.06, HBA 1, HBD 0, PSA 12.89, QED 0.43
Compound (SMILES): c1ccc2c(-c3ccncc3)c3ccccc3cc2c1
InChIKey: YBUFEUDZXKMCFS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake evaluated at the monoamine transporter (NET)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 5.06, HBA 1, HBD 0, PSA 12.89, QED 0.43
Compound (SMILES): COc1cc(CN2CCc3nc4nc(N)nc(N)c4cc3C2)cc(OC)c1
InChIKey: BYYWAHBQTGJBCT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii (tg) Dihydrofolate reductase (DHFR)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 366.43, ALogP 1.76, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccccc1)C3
InChIKey: VPRHENAYKAVOCR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii (tg) Dihydrofolate reductase (DHFR)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.37, ALogP 1.75, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): Cn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: FYKWNKRNOODGMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Cotransfection activity of compound against human Peroxisome proliferator activated receptor gamma was determined
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 465.59, ALogP 4.34, HBA 6, HBD 1, PSA 86.35, QED 0.51
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CC2CCCCC2)c1=O
InChIKey: NOYDKOIPFXMKRF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Cotransfection activity of compound against human Peroxisome proliferator activated receptor gamma was determined
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 443.59, ALogP 4.45, HBA 6, HBD 1, PSA 86.35, QED 0.55
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIKey: YBXYPMVTWBRFAI-SAVGLBRCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Binding affinity against Angiotensin I converting enzyme from rat testis
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.58, ALogP -2.12, HBA 9, HBD 7, PSA 230.26, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nc3sccn23)cc1
InChIKey: IXJJAPZCYPSAJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vivo ability to inhibit cyclooxygenase-2 enzyme in human whole blood was determined
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.45, ALogP 4.27, HBA 5, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): c1ccc(C(c2ccccc2)c2ccccn2)cc1
InChIKey: MMXYNKLYVRNTCK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake evaluated at the monoamine transporter (NET)
Measurement: Ki = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 245.32, ALogP 4.26, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): c1ccc(C(c2ccccc2)c2cccnc2)cc1
InChIKey: HGVLJGHVYCBNBB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake evaluated at the monoamine transporter (NET)
Measurement: Ki = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 245.32, ALogP 4.26, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
InChIKey: SZOCKYDZSPRJPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 264.37, ALogP 3.45, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: OYFXUFAPLNTDRA-BKUYFWCQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.48, ALogP 4.9, HBA 3, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: FTYXAWPLQFJPBB-ZSOIEALJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 2.84, HBA 3, HBD 3, PSA 91.42, QED 0.74
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(S(N)(=O)=O)cc21
InChIKey: YLOCIDYFMMJTMC-QPEQYQDCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.41, ALogP 1.48, HBA 4, HBD 4, PSA 142.35, QED 0.59
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIKey: XZLCDAKBNFQCMU-JYRVWZFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COC(=O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BHKXQYNUEGAIAZ-RTKAOUNRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 509.73, ALogP 6.74, HBA 5, HBD 0, PSA 55.84, QED 0.18
Compound (SMILES): N[C@H](CCS(=O)(=O)O)[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: YPFPFSCNQTZCOE-UKTARXLSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Binding affinity against Angiotensin I converting enzyme from rat testis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 507.54, ALogP -1.63, HBA 9, HBD 8, PSA 233.42, QED 0.11
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: FHSWVEPGYSZCOZ-UBHOSDFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 761.1, ALogP 10.26, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): O=C(CCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: DIXHMXZSDRJNLS-UBCRSLPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity in stimulating [35S]-GTP-gamma S binding mediated by the Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 676.94, ALogP 7.91, HBA 6, HBD 0, PSA 59.08, QED 0.2
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C3
InChIKey: GAYYBAJBQWLHKS-KRWDZBQOSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii (tg) Dihydrofolate reductase (DHFR)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 479.5, ALogP 0.8, HBA 9, HBD 5, PSA 197.65, QED 0.31
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2OC)cc1
InChIKey: YZWIIEJLESXODL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of OCT2(unknown origin)-mediated ASP+ uptake in HEK293 cells expressing OCT2 using ASP+ as substrate incubated for 5 mins
Measurement: IC50 = 39470 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.35, ALogP 3.49, HBA 6, HBD 0, PSA 67.13, QED 0.71
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2ccccc2C[C@H]1CS
InChIKey: KSCNYKDWJTZFRI-HOTGVXAUSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: OXVFDZYQLGRLCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of full length human PPARgamma2 expressed in HEK293T cells co-expressing PPRE after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 372.45, ALogP 2.65, HBA 6, HBD 2, PSA 88.52, QED 0.78
Compound (SMILES): Cc1sc(NCCCN(C)C)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: XYXWXGMETORNHJ-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 586.76, ALogP 5.78, HBA 8, HBD 3, PSA 103.79, QED 0.11
Compound (SMILES): CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: IRNJSRAGRIZIHD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-DBD fused human PPARgamma ligand binding domain expressed in UAS-bla HEL 293H cells preincubated for 16 hrs followed by FRET substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: EC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 370.43, ALogP 2.8, HBA 6, HBD 1, PSA 85.36, QED 0.75
Compound (SMILES): Cc1ccsc1-c1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)o1
InChIKey: AKNHUVAHJSOISW-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 566.68, ALogP 6.98, HBA 7, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): CCN1CCc2nc(N)oc2CC1
InChIKey: ZNXAJGZPUQOEDZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 181.24, ALogP 0.68, HBA 4, HBD 1, PSA 55.29, QED 0.69
Compound (SMILES): Cc1sc(N(C)C)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: IUIWPNTXSMRRPX-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 529.66, ALogP 5.48, HBA 7, HBD 2, PSA 91.76, QED 0.23
Compound (SMILES): Cc1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BONFKPKTJNBVIB-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 670.83, ALogP 6.47, HBA 9, HBD 2, PSA 121.3, QED 0.16
Compound (SMILES): Cc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BCIXVEZFKFKQET-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 584.74, ALogP 5.16, HBA 8, HBD 2, PSA 95, QED 0.22
Compound (SMILES): Cc1sc(N2CCNCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: XZIMKCMTLPLEJK-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 570.72, ALogP 4.82, HBA 8, HBD 3, PSA 103.79, QED 0.21
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor delta 1 by displacing radioligand [3H][D-Ala2,D-Leu5]enkephalin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): CCn1c(=O)n([C@H]2CCN(CC3CCCCCCC3)C[C@@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-RTWAWAEBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity against nociceptin produced [35S]GTP-gamma-S, binding to Opioid receptor like 1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): CCn1c(=O)n(C2CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: KCQGDRBBVRBNEE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity measured by GTPgammaS binding against Opioid receptor like 1 in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.55, ALogP 4.82, HBA 4, HBD 0, PSA 30.17, QED 0.77
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO
InChIKey: CUJUUWXZAQHCNC-DOFZRALJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 364.57, ALogP 5.5, HBA 3, HBD 2, PSA 49.69, QED 0.25
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc(SCl)cc2)cc1)C(=O)O
InChIKey: WNRROSMWZRSPJW-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 548.06, ALogP 6.73, HBA 6, HBD 2, PSA 84.86, QED 0.14
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2ccccc2C[C@H]1CS
InChIKey: SZYXPUAQRACFJD-GJZGRUSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2ccccc2C[C@@H]1CS
InChIKey: KSCNYKDWJTZFRI-CVEARBPZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): c1cc2c(cn1)C1CCC(CC2)N1
InChIKey: TXCZFZKWSPPSHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Intrinsic activity at human alpha-4-beta-2 nACHR in SH-EP1 cells relative to ACh
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 174.25, ALogP 1.82, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): Cc1sc(N2CCN(S(C)(=O)=O)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: AVAFNNKIIKKSIQ-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 648.81, ALogP 4.49, HBA 9, HBD 2, PSA 129.14, QED 0.2
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1
InChIKey: NTNYHMJYSGPGCQ-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.34, ALogP 2.67, HBA 3, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1CCC(=O)O
InChIKey: MLCYRSPCPRZKNI-QPEQYQDCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.22, ALogP 3.6, HBA 2, HBD 3, PSA 82.19, QED 0.71
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3cccc(C)c32)c1CCC(=O)O
InChIKey: WFEYKXAXXWJCGD-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIKey: AOGHSWJOFVVPJI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor delta was determined
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 451.57, ALogP 4.23, HBA 6, HBD 1, PSA 86.35, QED 0.47
Compound (SMILES): Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
InChIKey: RSPDQFOJWPXTPN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of recombinant Pneumocystis carinii DHFR expressed in Escherichia coli Rosetta Gami B (DE3) by spectrophotometric assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: JDISROKFUAYCBM-NDENLUEZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIKey: OPWQYOUZRHDKBR-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of pig group IB PLA2 by fluorimetric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.44, ALogP 3.23, HBA 4, HBD 3, PSA 114.78, QED 0.34
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2cc(-c3ccccc3)ccc21
InChIKey: CEFJMJRPRONXNH-UNOMPAQXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 372.42, ALogP 4.5, HBA 2, HBD 3, PSA 82.19, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: XLHWOGDAUMWGHR-BKUYFWCQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: IYOHDJYJJGGYFL-DHDCSXOGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 340.38, ALogP 3.15, HBA 3, HBD 3, PSA 91.42, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIKey: JAKZLBJBNMIQMP-BKUYFWCQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5