lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Sc2ccc(OC)c(C(=O)Oc3c(C)c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)O)c(OC)c4C)c(OC)c3C)c2)cc1C(=O)Oc1c(C)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)O)c(OC)c2C)c(OC)c1C
InChIKey: JRDKTZSLXIDCDG-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: In vitro inhibition of rat secretory Phospholipase A2 (group II).
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 1103.2
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-JCRMPLGGSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 457.53, ALogP -1.53, HBA 8, HBD 7, PSA 213.19, QED 0.13
Compound (SMILES): CNC(=O)Oc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(O)cc3)c2c1
InChIKey: DKALVTNZPLCZHM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.63, ALogP 6.03, HBA 4, HBD 4, PSA 86.38, QED 0.21
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNC[C@@H](O)COc2ccc(O)cc2)cc1OC
InChIKey: BNUWTRKFLMMITA-HXUWFJFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.55, ALogP 4.13, HBA 6, HBD 4, PSA 95.97, QED 0.25
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: FTYXAWPLQFJPBB-ZSOIEALJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
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: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): C#CCCOC[n+]1ccn(C)c1C.[Cl-]
InChIKey: WRAWITQXAAHSQI-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of acetylcholinesterase (AChE) by 50 % in human erythrocytes 
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 179.24, ALogP 0.62, HBA 2, HBD 0, PSA 18.04, QED 0.38
Compound (SMILES): CCCc1c(CC(=O)NN)c2cc(OC)ccc2n1Cc1ccccc1
InChIKey: YKSGMBGNOASDOZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 351.45, ALogP 3.18, HBA 4, HBD 2, PSA 69.28, QED 0.39
Compound (SMILES): Cc1nc2ccc(NCCN(C)C)c3c(=O)c4ccccc4n1c23
InChIKey: WTFFYWWTDRXKDI-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 320.4, ALogP 2.72, HBA 5, HBD 1, PSA 49.64, QED 0.59
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-KJRVMOAMSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 457.53, ALogP -1.53, HBA 8, HBD 7, PSA 213.19, QED 0.13
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)Oc2ccc3[nH]c(-c4cc(C)cc(C)c4)c(CCNCCCCc4ccc(O)cc4)c3c2)CC1
InChIKey: PBXOGNAJHRUCOG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 632.83, ALogP 5.78, HBA 6, HBD 3, PSA 114.97, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(OC(=O)N4CCN(S(C)(=O)=O)CC4)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: OWSYOWMLURCWPM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 618.8, ALogP 5.39, HBA 6, HBD 3, PSA 114.97, QED 0.19
Compound (SMILES): CCCC(=O)N1CCN(C(=O)Oc2ccc3[nH]c(-c4cc(C)cc(C)c4)c(CCNCCCCc4ccc(O)cc4)c3c2)CC1
InChIKey: GUPYRLGNMXIKFF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 610.8, ALogP 6.76, HBA 5, HBD 3, PSA 97.9, QED 0.15
Compound (SMILES): NC(=O)C(=O)c1c(C2CC2)n(Cc2ccccc2-c2ccccc2)c2cccc(OCC(=O)O)c12
InChIKey: YWJZXUKVOVNLBZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.51, ALogP 4.37, HBA 5, HBD 2, PSA 111.62, QED 0.28
Compound (SMILES): NC(=O)Cc1c(Br)n(Cc2ccccc2)c2cc(Cl)c(OCCCC(=O)O)cc12
InChIKey: NFMOLPUQIOKZFB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.76, ALogP 4.38, HBA 4, HBD 2, PSA 94.55, QED 0.45
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)c(C(C)C)cc2n1Cc1ccccc1
InChIKey: LBUQQWMQJWZCFC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.52, ALogP 4.35, HBA 4, HBD 3, PSA 114.78, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: SINMLQVMMNBPNF-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 280.29, ALogP 2.08, HBA 4, HBD 3, PSA 111.99, QED 0.34
Compound (SMILES): COc1ccc2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: JQURQUMMDFKDOK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.63
Compound (SMILES): CN(C)CCNc1ccc2ncn3c4ccccc4c(=O)c1c23
InChIKey: ZRCXWSWJMWWTFD-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 306.37, ALogP 2.41, HBA 5, HBD 1, PSA 49.64, QED 0.59
Compound (SMILES): O=C1COc2ccc(CN3CCN(c4ccccc4)CC3)cc2N1
InChIKey: NFRIERLNKMVOKN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 323.4, ALogP 2.34, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): COC1(c2cccc(COc3ccc4ccccc4c3)c2)CCOCC1
InChIKey: ICZDCNYKCROKCL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro potency against human 5-Lipoxygenase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.64
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(O)c2-c2ccc(CC(C)C)cc2)c1C
InChIKey: UJGJYUSBWCIBJG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.5, ALogP 4.66, HBA 5, HBD 2, PSA 92.43, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN)c(C)n2C(c1ccccc1)c1ccccc1
InChIKey: LOOVUGMCMSNBDI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.49, ALogP 4.13, HBA 4, HBD 2, PSA 69.28, QED 0.29
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)cc1OC
InChIKey: VGJSQYKJMNHIHV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.58, ALogP 5.71, HBA 4, HBD 3, PSA 66.51, QED 0.26
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNC[C@H](O)CCc2ccc(O)cc2)cc1OC
InChIKey: TYHJRDAZHCFBSO-JOCHJYFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.57, ALogP 4.68, HBA 5, HBD 4, PSA 86.74, QED 0.24
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCS(=O)(=O)O)ccc2n1Cc1ccccc1
InChIKey: OLQKPOBSOJCZTO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.53, ALogP 2.94, HBA 5, HBD 2, PSA 111.62, QED 0.38
Compound (SMILES): COC(=O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BHKXQYNUEGAIAZ-RTKAOUNRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 509.73, ALogP 6.74, HBA 5, HBD 0, PSA 55.84, QED 0.18
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: GWHFRTCCSTUDBC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.4, ALogP 2.52, HBA 5, HBD 2, PSA 111.62, QED 0.48
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(CCc3ccccc3)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: TZYIYVOQWGKQKV-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.55, ALogP 4.38, HBA 5, HBD 2, PSA 111.62, QED 0.24
Compound (SMILES): CCc1nc2ccc(NCCN(C)C)c3c(=O)c4ccccc4n1c23
InChIKey: YUTJBINDHFWKND-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.42, ALogP 2.97, HBA 5, HBD 1, PSA 49.64, QED 0.57
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIKey: YRTKLZDQSKUCQM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 336.44, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.93
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-OSFYFWSMSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 507.54, ALogP -1.63, HBA 9, HBD 8, PSA 233.42, QED 0.11
Compound (SMILES): CCC(OC)(c1cccc(COc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: PUPVWNFTYYLOLM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro potency against human 5-Lipoxygenase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.52, ALogP 6.18, HBA 4, HBD 0, PSA 31.35, QED 0.38
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: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 507.54, ALogP -1.63, HBA 9, HBD 8, PSA 233.42, QED 0.11
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: CUSWQJGVEIICPH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.45, ALogP 3.16, HBA 5, HBD 2, PSA 111.62, QED 0.3
Compound (SMILES): CCCc1ccc2c(c1OCC(=O)O)c(C(=O)C(N)=O)c(CC)n2Cc1ccccc1
InChIKey: YDMJHPNPGZOFEE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 422.48, ALogP 3.34, HBA 5, HBD 2, PSA 111.62, QED 0.38
Compound (SMILES): NC(=O)C(=O)c1cn(Cc2ccccc2)c2cccc(OCC(=O)O)c12
InChIKey: CJRUYCNQIQGMTK-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 352.35, ALogP 1.82, HBA 5, HBD 2, PSA 111.62, QED 0.5
Compound (SMILES): CCC(=O)N1CCN(C(=O)Oc2ccc3[nH]c(-c4cc(C)cc(C)c4)c(CCNCCCCc4ccc(O)cc4)c3c2)CC1
InChIKey: DCSLGZAZPJCCNH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 596.77, ALogP 6.37, HBA 5, HBD 3, PSA 97.9, QED 0.18
Compound (SMILES): CC(=O)N1CCN(C(=O)Oc2ccc3[nH]c(-c4cc(C)cc(C)c4)c(CCNCCCCc4ccc(O)cc4)c3c2)CC1
InChIKey: FKVJQFJRTBUFGD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 582.75, ALogP 5.98, HBA 5, HBD 3, PSA 97.9, QED 0.2
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(OC(=O)N4CCN(C)CC4)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: FKGXUHCXAYJWCH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 554.74, ALogP 6.06, HBA 5, HBD 3, PSA 80.83, QED 0.21
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CCNC(=O)CCCc2ccc(O)cc2)cc1OC
InChIKey: UNIHZEWLYFDLTO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability to displace [125I]- - radio-labeled buserelin from rat Gonadotropin-releasing hormone receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.56, ALogP 5.24, HBA 4, HBD 3, PSA 83.58, QED 0.3
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(N)=O)cccc2n1Cc1ccccc1
InChIKey: IJQNAOGATLZALJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 365.43, ALogP 2.14, HBA 4, HBD 2, PSA 100.34, QED 0.64
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCC(=O)O)c(C)cc2n1Cc1ccccc1
InChIKey: RGQSFCHCABWWFT-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 408.5, ALogP 3.83, HBA 4, HBD 2, PSA 94.55, QED 0.5
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 676.94, ALogP 7.91, HBA 6, HBD 0, PSA 59.08, QED 0.2
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(O[C@H](C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: GWHFRTCCSTUDBC-CYBMUJFWSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.4, ALogP 2.52, HBA 5, HBD 2, PSA 111.62, QED 0.48
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: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Escherichia coli (ec) Dihydrofolate reductase
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): Cc1cc(C)cc(-c2[nH]c3ccc(OCc4ccccc4)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: LLFXJZYRGAQTIC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.7, ALogP 7.89, HBA 3, HBD 3, PSA 57.28, QED 0.15
Compound (SMILES): O=C1COc2ccc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2N1
InChIKey: XJCFFIUVQKFBHI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 357.84, ALogP 2.99, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): COc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: MOWGNBXIJRPPMR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 353.42, ALogP 2.35, HBA 5, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(N)=O
InChIKey: TVORPGXVIXEMJD-HXFLIBJXSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 341.46, ALogP -1.09, HBA 6, HBD 5, PSA 152.58, QED 0.27
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Oc2ccc3[nH]c(-c4cc(C)cc(C)c4)c(CCNCCCCc4ccc(O)cc4)c3c2)CC1
InChIKey: QFDXVXLZVSGZMM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 612.77, ALogP 6.59, HBA 6, HBD 3, PSA 107.13, QED 0.17
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(N)=O
InChIKey: TVORPGXVIXEMJD-LURQLKTLSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 341.46, ALogP -1.09, HBA 6, HBD 5, PSA 152.58, QED 0.27
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)O
InChIKey: ACEXQJLMDZQOBL-HXFLIBJXSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 342.44, ALogP -0.49, HBA 6, HBD 5, PSA 146.79, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)O
InChIKey: ACEXQJLMDZQOBL-LURQLKTLSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.44, ALogP -0.49, HBA 6, HBD 5, PSA 146.79, QED 0.28
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2F)c1C
InChIKey: ZBXVVTFXRMGBEE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.49, ALogP 5.1, HBA 4, HBD 1, PSA 72.2, QED 0.62
Compound (SMILES): CC(=O)N[C@H]1[C@H](C(O)[C@H](O)CO)OC(C(O)O)=C[C@@H]1[N+](C)(C)C
InChIKey: QDYQEUOIDZYTQR-UYOJVJPESA-O
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Neuraminidase binding affinity in Influenza A
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 335.38, ALogP -3.13, HBA 7, HBD 6, PSA 139.48, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCF)c1=O
InChIKey: GGGMDKJPUXTDAW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes
Measurement: Ki = 0.183 nM (pChEMBL 9.739999771118164)
Descriptors: MW 322.38, ALogP 2.31, HBA 5, HBD 1, PSA 72.68, QED 0.89
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCCCC3=NNNN3)ccc2n1Cc1ccccc1
InChIKey: VRUQWFLVWRTNID-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 406.49, ALogP 2.11, HBA 7, HBD 4, PSA 105.7, QED 0.41
Compound (SMILES): CCOc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1ccc4ccccc4c1)C3)CO2
InChIKey: AUXWBPCHSXLAFX-NLJXWPIHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 445.56, ALogP 4.89, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): CCC(C)[C@@H](CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)CCc1ccc(O)cc1
InChIKey: IZLUVSQTZJGTNY-YPOXPZTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity determined on Opioid receptor mu 1 in Guinea pig brain membranes using radioligand [3H]DAMGO.
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 452.64, ALogP 4.86, HBA 4, HBD 3, PSA 72.8, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.N=C(N)Nc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1
InChIKey: HLXIFXZEVVKTAM-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 289.72, ALogP 2.86, HBA 3, HBD 3, PSA 88.2, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: QKIICUBVSHYYQV-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 311.39, ALogP 3.51, HBA 3, HBD 3, PSA 88.2, QED 0.35
Compound (SMILES): CC(C)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: BGWLSYXKMJTZLS-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 297.36, ALogP 3.33, HBA 3, HBD 3, PSA 88.2, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1C(O)P(=O)(O)O)OCO2
InChIKey: KCNUZNVDWIKYDW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against SH2 domain of human p60 c-Src tyrosine kinase using surface plasmon resonance (SPR) assay.
Measurement: IC50 = 300000 nM (pChEMBL 3.5199999809265137)
Descriptors: MW 277.12, ALogP 0.49, HBA 6, HBD 3, PSA 139.36, QED 0.41
Compound (SMILES): CC(C)C[C@@H](CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)CCc1ccc(O)cc1
InChIKey: RBEYXXYVZSWZGN-CJQCTXEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity determined on Opioid receptor mu 1 in Guinea pig brain membranes using radioligand [3H]DAMGO
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.64, ALogP 4.86, HBA 4, HBD 3, PSA 72.8, QED 0.51
Compound (SMILES): O=P(O)(O)C(O)(Nc1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIKey: VYRYXBZGNQRZTL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 352, ALogP 1.36, HBA 4, HBD 6, PSA 147.32, QED 0.35
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2OC)cc1
InChIKey: YZWIIEJLESXODL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 342.35, ALogP 3.49, HBA 6, HBD 0, PSA 67.13, QED 0.71
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccccc3)oc2c1
InChIKey: IIQZFVFIGAEZAD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 396.35, ALogP 3.24, HBA 8, HBD 0, PSA 109.11, QED 0.49
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
InChIKey: ZIIAJIWLQUVGHB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): C=CCc1ccc2c(c1OCC(=O)O)c(C(=O)C(N)=O)c(CC)n2Cc1ccccc1
InChIKey: LDVYGFFESMDBBN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 420.47, ALogP 3.11, HBA 5, HBD 2, PSA 111.62, QED 0.3
Compound (SMILES): COc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1ccc4ccccc4c1)C3)CO2
InChIKey: QKEXMWDCVFLAQM-NBCVKUGOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 431.53, ALogP 4.5, HBA 5, HBD 1, PSA 51.16, QED 0.66
Compound (SMILES): COc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1ccccc1)C3)CO2
InChIKey: WKYOKNFQIYLUIR-QPXQOZNCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 381.47, ALogP 3.35, HBA 5, HBD 1, PSA 51.16, QED 0.88
Compound (SMILES): CC1CN(C[C@@H](NC(=O)CCc2ccc(O)cc2)C2CCCCC2)CCC1(C)c1cccc(O)c1
InChIKey: DUXFPSHFWAWGFG-YNUMGSQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity determined on Opioid receptor mu 1 in Guinea pig brain membranes using radioligand [3H]DAMGO.
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 478.68, ALogP 5.4, HBA 4, HBD 3, PSA 72.8, QED 0.48
Compound (SMILES): Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: OELAPCOUDOSGBC-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 269.3, ALogP 2.52, HBA 3, HBD 3, PSA 88.2, QED 0.35
Compound (SMILES): COc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1csc4ccccc14)C3)CO2
InChIKey: WHNFSMFOYMLNKR-BGWODGLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.56, ALogP 4.56, HBA 6, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): Cc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nn1C
InChIKey: MGBIMDQNQUZGEV-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 326.48, ALogP 5.2, HBA 3, HBD 1, PSA 38.05, QED 0.82
Compound (SMILES): COc1cccc2c1O[C@@H](CN1C3C=C(n4ccc5cc(F)ccc54)CC1CC3)CO2
InChIKey: JNQGARYQOOKJCC-GRERDSQWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 127.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.48, ALogP 4.71, HBA 5, HBD 0, PSA 35.86, QED 0.61
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1C
InChIKey: RCWYEZYTOVCNOJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 351.45, ALogP 2.96, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: RKZVRIHTYWJVDD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 337.42, ALogP 2.65, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccccc2)cc1
InChIKey: PXPIXLVXGYQMFM-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 255.28, ALogP 2.21, HBA 3, HBD 3, PSA 88.2, QED 0.34
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2cccc(C(F)(F)F)c2)cc1
InChIKey: PEDVWMGVIMYXMN-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 323.27, ALogP 3.23, HBA 3, HBD 3, PSA 88.2, QED 0.35
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 (TLN)
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CCCCN1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: RXKQKYXTPQRLBB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 340.4, ALogP 3.4, HBA 5, HBD 1, PSA 53.66, QED 0.79
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: Activation of human 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) expressed in Escherichia coli BL21(DE3) assessed as increase in FITC-TRAP220 peptide recruitment after 1 hr by FITC/TR-FRET assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.45, ALogP 2.65, HBA 6, HBD 2, PSA 88.52, QED 0.78
Compound (SMILES): COc1cccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ILQSYUPQZVZUKN-PKNBQFBNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 442.6, ALogP 5.13, HBA 4, HBD 0, PSA 24.94, QED 0.43
Compound (SMILES): COc1ccccc1/C=C/CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: YDVTVHXTKIZGHH-MHWRWJLKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 442.6, ALogP 5.13, HBA 4, HBD 0, PSA 24.94, QED 0.43
Compound (SMILES): CN(CCOc1ccc(CC(Nc2sccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: HISHBJDIQCILRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 541.63, ALogP 5.74, HBA 8, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1cccs1)CC2
InChIKey: OPACNJRYYGOHET-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 380.45, ALogP 3.86, HBA 6, HBD 1, PSA 53.66, QED 0.59
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha
Measurement: Ki < 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 586.76, ALogP 5.78, HBA 8, HBD 3, PSA 103.79, QED 0.11
Compound (SMILES): COc1cccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: YJZOCKRJFJPMEO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 480.6, ALogP 5.33, HBA 4, HBD 0, PSA 24.94, QED 0.37
Compound (SMILES): COc1ccccc1CCCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: RRNSZEXFIKGQOP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 480.6, ALogP 5.33, HBA 4, HBD 0, PSA 24.94, QED 0.37
Compound (SMILES): CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: IRNJSRAGRIZIHD-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 370.43, ALogP 2.8, HBA 6, HBD 1, PSA 85.36, QED 0.75
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(c1ncccn1)CC2
InChIKey: JWTPTEHWQUNGQF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 362.37, ALogP 2.59, HBA 7, HBD 1, PSA 79.44, QED 0.59
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(CC1CC1)CC2
InChIKey: MPWAPKMGKXJWBD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 1162 nM (pChEMBL 5.929999828338623)
Descriptors: MW 338.39, ALogP 3.01, HBA 5, HBD 1, PSA 53.66, QED 0.8
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4)cn13)CN(Cc1ccccc1)CC2
InChIKey: DMBQCSRARMDJRI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 356.43, ALogP 3.66, HBA 5, HBD 1, PSA 53.66, QED 0.61
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1ccccc1)CC2
InChIKey: RYDWUZQWFYGKCX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.42, ALogP 3.8, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)N(C)C)C(=O)O)cc1
InChIKey: VSNSHKCOPMGHRL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 513.59, ALogP 5.08, HBA 6, HBD 2, PSA 104.9, QED 0.29
Compound (SMILES): CNC(=O)c1ccccc1NC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: VYFYRNJPQOUQLH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 499.57, ALogP 4.74, HBA 6, HBD 3, PSA 113.69, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)O)C(=O)O)cc1
InChIKey: NUURRNZEJFRPSU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 486.52, ALogP 5.08, HBA 6, HBD 3, PSA 121.89, QED 0.27
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(CC1CCCCC1)CC2
InChIKey: MNLXGBVUKOEYDJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 2
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.47, ALogP 4.18, HBA 5, HBD 1, PSA 53.66, QED 0.74
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha
Measurement: Ki < 3019.95 nM (pChEMBL 5.519999980926514)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha
Measurement: Ki < 3019.95 nM (pChEMBL 5.519999980926514)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha
Measurement: Ki < 3019.95 nM (pChEMBL 5.519999980926514)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha
Measurement: Ki < 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 570.72, ALogP 4.82, HBA 8, HBD 3, PSA 103.79, QED 0.21
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)nc2nc(C)cn12
InChIKey: SRUOLADFFUHQTN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.29, ALogP 2.06, HBA 5, HBD 1, PSA 72.18, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2scc(S(C)(=O)=O)c2Cl)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: VSNGAWQSZPNZQT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.4, ALogP 5.27, HBA 5, HBD 2, PSA 92.34, QED 0.52
Compound (SMILES): CN(C)C1CCc2cccc(O)c2C1
InChIKey: KTJZAXFDNXGQDU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 191.27, ALogP 1.81, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor like 1 by displacing radioligand [125I]Tyr14-nociceptin
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): Clc1cc(Cl)c2c(c1Cl)CNCC2
InChIKey: CGACUXXOEAXGQS-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Dissociation constant(Ki) of compound was determined to measure Phenylethanolamine N-methyl-transferase inhibitory potency
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 236.53, ALogP 3.29, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): CCn1c(=O)n([C@H]2CCN(CC3CCCCCCC3)C[C@@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-RTWAWAEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor mu 1 by displacing diprenorphine
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): CC(C)c1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIKey: GFHIYBVKWGIEDC-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 493.6, ALogP 6.73, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: VZQRFGZHAASEKW-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 499.99, ALogP 6.3, HBA 4, HBD 2, PSA 75.63, QED 0.24