lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1(O)CC(O)C(O)C(CP(=O)(O)O)C1
InChIKey: BKLICLLAHMTUPK-UHFFFAOYSA-N
Target: 3-dehydroquinate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07639
Assay: Inhibition constant against 3-dehydroquinate synthase
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 270.17, ALogP -1.89, HBA 5, HBD 6, PSA 155.52, QED 0.33
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc3cccc(N)c3c2)c1C
InChIKey: RCFOIWGEIWXMSR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 317.37, ALogP 2.83, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1
InChIKey: OKLXZLLQLHWOGW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 529.55, ALogP 4.58, HBA 8, HBD 0, PSA 93.22, QED 0.23
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc3ccc(N(C)C)cc3c2)c1C
InChIKey: CYWQDDNAYRLMCX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.42, ALogP 3.31, HBA 5, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2c1
InChIKey: MJGWFNJRCIZVFM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 359.41, ALogP 3.2, HBA 5, HBD 2, PSA 101.3, QED 0.74
Compound (SMILES): Cc1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CC(=O)N1CCN(C)CC1
InChIKey: SWMSQLFGVFMRIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 513.43, ALogP 4.5, HBA 7, HBD 2, PSA 86.52, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1cccnc1
InChIKey: UPNGEDJHCUNSGY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 529.55, ALogP 4.58, HBA 8, HBD 0, PSA 93.22, QED 0.23
Compound (SMILES): CCNc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: ULNGREUDJHQHEA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.36, ALogP 2.52, HBA 5, HBD 2, PSA 84.23, QED 0.89
Compound (SMILES): CN(C)c1ccc(C(=O)NCC2CCC(C(=O)NO)CC2)cc1
InChIKey: ZJFMWJBCHKSLQZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 319.41, ALogP 1.79, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): CCOC(=O)n1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: IQUNXJBJPSVBOX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 508.53, ALogP 3.33, HBA 8, HBD 1, PSA 106.58, QED 0.43
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: RDMBCGVGRBUTKT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.49, ALogP 2.86, HBA 6, HBD 1, PSA 80.28, QED 0.51
Compound (SMILES): COc1cccc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)c1
InChIKey: FGOULBWWTIMGSP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.92, ALogP 5.28, HBA 6, HBD 1, PSA 82.81, QED 0.39
Compound (SMILES): COC(=O)c1cccc(Oc2ccc(NC[C@@H](N)CS)cc2)c1
InChIKey: GDCNYLMHVAQGFE-CYBMUJFWSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of Geranylgeranyl transferase type I, an enzyme that recognizes CaaX sequences containing leucine as the terminal residue.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 332.43, ALogP 2.93, HBA 6, HBD 3, PSA 73.58, QED 0.54
Compound (SMILES): Cc1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CC(=O)N1CCCC1
InChIKey: YKTFHMLABKEVIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 484.39, ALogP 5.35, HBA 6, HBD 2, PSA 83.28, QED 0.41
Compound (SMILES): CCCCCCCCCCOc1cccc(OCC(=O)CSCCC(=O)O)c1
InChIKey: HFNBZMDVCUXPEL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.58, ALogP 5.36, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(NCCC(c4ccccc4)c4ccccc4)cccc23)c1C
InChIKey: QCWQLSWCEVFUPX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 511.65, ALogP 6.88, HBA 5, HBD 2, PSA 84.23, QED 0.23
Compound (SMILES): CCN1C(=O)N(C2CCN(CC3CCCCCCC3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: HZDNGCVLQFLWCJ-FGZHOGPDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.6, ALogP 4.88, HBA 2, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: SJRARVTUGYVYHO-FGZHOGPDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.51, ALogP 4.14, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: OQAUWTYZPSDQCA-CLJLJLNGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 417.6, ALogP 5.01, HBA 2, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): CCCC1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@H]43)CC2)CC1
InChIKey: DNNKEQQXHHYJON-OTGCGEFBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 347.55, ALogP 4.15, HBA 2, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WGWQXWVBUHKAKM-NWOHMYAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 118.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 954.19, ALogP -0.71, HBA 13, HBD 11, PSA 335.71, QED 0.04
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: PPDTYIYJTWSBPI-JAKNUFFNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 3408 nM (pChEMBL 5.46999979019165)
Descriptors: MW 939.06, ALogP -1.39, HBA 13, HBD 12, PSA 367.22, QED 0.04
Compound (SMILES): Cc1c(/C=C/CN2CCCC2)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIKey: ZWFNMGJKBVEOCV-RMKNXTFCSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.42, ALogP 6.29, HBA 6, HBD 2, PSA 66.21, QED 0.35
Compound (SMILES): CCN(CC)C/C=C/c1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: BPLTVYXMXOYIBK-DHZHZOJOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 484.43, ALogP 6.54, HBA 6, HBD 2, PSA 66.21, QED 0.31
Compound (SMILES): CCNC/C=C/c1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: INTMKTCZPSHRQO-RMKNXTFCSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.38, ALogP 5.81, HBA 6, HBD 3, PSA 75, QED 0.32
Compound (SMILES): NC(=O)c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: PWCYDIFASUTCSI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.47, ALogP 2.85, HBA 5, HBD 2, PSA 91.14, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2cnccc2c1
InChIKey: ONHUKKYQKNPMKZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.33, ALogP 3.56, HBA 2, HBD 2, PSA 54.02, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3cnccc3c2)cc1
InChIKey: UZULLQXZQITGOJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 277.33, ALogP 4.19, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): Cc1c(N)ccc2cnccc12
InChIKey: YJPANNXPEKODCY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 158.2, ALogP 2.13, HBA 2, HBD 1, PSA 38.91, QED 0.6
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COCCCCC(=O)O)cc1
InChIKey: TWXOWVWMJBNIRD-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.56, ALogP 5.43, HBA 5, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): CCC(C)c1ccc(O)cc1
InChIKey: ZUTYZAFDFLLILI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 150.22, ALogP 2.91, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F
InChIKey: AATHXZYXWMKUFC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 452.82, ALogP 2.35, HBA 7, HBD 2, PSA 101.8, QED 0.54
Compound (SMILES): CCCCOc1ccc(C(C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GDFUVGWVNSHWCO-NTZARQNWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 556.69, ALogP 3.6, HBA 7, HBD 3, PSA 130.88, QED 0.17
Compound (SMILES): Cc1c(/C=C/CN)nc(O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIKey: JIFORZFLPPLPJM-QPJJXVBHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.32, ALogP 5.16, HBA 6, HBD 3, PSA 88.99, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(CCCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccccc4)C3)CC2)c2ccccc21
InChIKey: WAACBTLXCIQAPC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human Neurokinin NK1 receptor
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 640.68, ALogP 6.76, HBA 4, HBD 0, PSA 60.93, QED 0.29
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)C1CN(C(=O)C2c3ccccc3CCN2C(=O)[C@H](CO)NC(=O)CCCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C2CCCCC12)C(=O)O
InChIKey: JKBYANNHFXSVGO-POJJKISLSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Binding affinity towards bradykinin receptor B2 using [3H]bradykinin
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1081.38
Compound (SMILES): COc1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12
InChIKey: WNTHOLVCVUVGCW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 332.38, ALogP 3.25, HBA 5, HBD 1, PSA 81.43, QED 0.79
Compound (SMILES): CCOC(=O)C(C)Nc1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12
InChIKey: SYHPKSOBMUGCEF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.49, ALogP 3.61, HBA 7, HBD 2, PSA 110.53, QED 0.57
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N4CCCCC4=O)cccc23)c1C
InChIKey: VCRURAWAYQUHMS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 399.47, ALogP 3.76, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COCCCC(=O)O)cc1
InChIKey: BREIBMYACDBIAM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.54, ALogP 5.04, HBA 5, HBD 1, PSA 82.06, QED 0.32
Compound (SMILES): Cc1cccc(N2CCC(=O)N2)c1
InChIKey: BWVQIBKUGHYXLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 176.22, ALogP 1.24, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): Cc1ccccc1N1CCC(=O)N1
InChIKey: VQAMXXXBDNKODW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 176.22, ALogP 1.24, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C1CCCN(c2ccccc2)N1
InChIKey: XHYBFCBDMIPDON-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against RBL broken cell-supematant 5-lipoxygenase was evaluated
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 176.22, ALogP 1.32, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C1CCCN(c2ccc(Cl)cc2)N1
InChIKey: YGXPZMGUKMPBEY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 210.66, ALogP 1.97, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C1CCCN(c2cccc(Cl)c2)N1
InChIKey: MCVFKVBPAHINTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 210.66, ALogP 1.97, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
InChIKey: ATCRIOJPQXDFNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against wild type HIV-1 reverse transcriptase (WT-RT)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 306.78, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.45
Compound (SMILES): C[C@@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
InChIKey: ATCRIOJPQXDFNY-SSDOTTSWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against wild type HIV-1 reverse transcriptase (WT-RT)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 306.78, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.45
Compound (SMILES): O=C1CCCN(c2cccc(F)c2)N1
InChIKey: UZKHQRMHFYXZCS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 194.21, ALogP 1.46, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Cc1ccc(N2CCC(=O)N2)cc1
InChIKey: SVJPLZNMCJQWPJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 176.22, ALogP 1.24, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c(O)c1
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 5-lipoxygenase obtained from potato
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 180.16, ALogP 1.2, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): O=C(CO)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: DEGLCERWSSJYCO-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Peptidyl deformylase (PDF)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.37, ALogP 4.43, HBA 2, HBD 1, PSA 40.54, QED 0.72
Compound (SMILES): Nc1ncnc2c1nnn2C1CC(CO)C(O)C1O
InChIKey: XKNNLGAIRDUJOQ-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity against S-adenosyl-homocysteine hydrolase
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 266.26, ALogP -1.92, HBA 9, HBD 4, PSA 143.2, QED 0.49
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)NS(N)(=O)=O
InChIKey: FXAFQGFHRUKJAU-QIRCYJPOSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of geranylgeranylation of P21rap in human PC-3 prostate cancer cells
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.6, ALogP 5.06, HBA 4, HBD 2, PSA 98.49, QED 0.44
Compound (SMILES): CC(=O)NO
InChIKey: RRUDCFGSUDOHDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against carbonic anhydrase II
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 75.07, ALogP -0.49, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(c1)CCCC2
InChIKey: UZQBSKJYCKNUPW-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against estrone sulfatase enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 227.28, ALogP 1.15, HBA 3, HBD 1, PSA 69.39, QED 0.82
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc3cc(N)ccc3c2)c1C
InChIKey: AXCASGWUQSFEJM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 317.37, ALogP 2.83, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc2cc(S(=O)(=O)Nc3onc(C)c3C)ccc12
InChIKey: DOYCEWNTYKDBOG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 359.41, ALogP 3.2, HBA 5, HBD 2, PSA 101.3, QED 0.74
Compound (SMILES): CCCc1c(N)ccc2cnccc12
InChIKey: KVJYVILVHDXWQZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 186.26, ALogP 2.77, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Nc1ccc2cnccc2c1Cl
InChIKey: RLQWMNZPARVHIG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 178.62, ALogP 2.47, HBA 2, HBD 1, PSA 38.91, QED 0.63
Compound (SMILES): Nc1ccc2cnccc2c1
InChIKey: NGFCTYXFMDWFRQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): CO[C@@]1(C)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: JVZCJQBRRXZMQR-UZLBHIALSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 291.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CO[C@]1(C)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: JVZCJQBRRXZMQR-OXQOHEQNSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 291.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O=C(CCc1ccc(C(=O)O)cc1)COc1ccc(SCCCCCc2ccccc2)cc1
InChIKey: XGJXPBFFXMCSKN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 462.61, ALogP 6.47, HBA 4, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): CCc1ccc(C(C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JMLWJDXZFPKMED-LGTSYYJHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 512.63, ALogP 2.98, HBA 6, HBD 3, PSA 121.65, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(Oc2ccccc2)cc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: CDMGVAYSDQPUKP-NPGWBMRXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 576.68, ALogP 4.21, HBA 7, HBD 3, PSA 130.88, QED 0.2
Compound (SMILES): NC(=O)C(NCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: RBNXRBVJRSVGDO-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Peptidyl deformylase (PDF)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.36, ALogP 4.17, HBA 2, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): COc1cc(Cl)c(CC(=O)NO)cc1OC
InChIKey: DFFZWTWSAJQTFK-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Peptidyl deformylase (PDF)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 245.66, ALogP 1.41, HBA 4, HBD 2, PSA 67.79, QED 0.62
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NO
InChIKey: VRHCGKPWBGNPNT-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Peptidyl deformylase (PDF)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 227.26, ALogP 2.4, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)OC)cc1
InChIKey: ILLXRGZNLDKUQQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.6, ALogP 5.45, HBA 6, HBD 0, PSA 61.83, QED 0.23
Compound (SMILES): CCCCCCCCCCOc1ccc(OCCCSCCC(=O)O)cc1
InChIKey: QSCGJBZCENICTK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.59, ALogP 6.18, HBA 4, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)CSCCCC(=O)O)cc1
InChIKey: UKTLCBGLKOHSMC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 424.6, ALogP 5.75, HBA 5, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(CC(=O)O)cc2)cc1
InChIKey: FNWPQGVCVUJKCE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 456.58, ALogP 5.86, HBA 5, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): O=C(CS)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: UQAMKRSQKKILCW-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Peptidyl deformylase (PDF)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.44, ALogP 5.36, HBA 2, HBD 1, PSA 20.31, QED 0.58
Compound (SMILES): NNC(=O)C(NCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
InChIKey: CHWRKICHTXGKDX-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Peptidyl deformylase (PDF)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 373.38, ALogP 3.68, HBA 3, HBD 3, PSA 67.15, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)O)cc1
InChIKey: UAZOBYLSJYHTSE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.68, ALogP 6.92, HBA 5, HBD 1, PSA 72.83, QED 0.19
Compound (SMILES): CCOP(=O)(O)CC(=O)NOC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: KPEPKBRDQGGJSH-TUZVQDLTSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of geranylgeranylation of P21rap in human PC-3 prostate cancer cells
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.58, ALogP 6.4, HBA 4, HBD 2, PSA 84.86, QED 0.12
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CONC(=O)CP(=O)(O)O
InChIKey: ZJVHZEHEHYNPCV-YKBIRWAZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of geranylgeranylation of P21rap in human PC-3 prostate cancer cells
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 427.52, ALogP 5.36, HBA 3, HBD 3, PSA 95.86, QED 0.15
Compound (SMILES): CCO[C@]1(CC)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: IPMUUCRZGTZCPY-XMSQKQJNSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from over-expressed rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 319.45, ALogP 4.44, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: JRFZSUMZAUHNSL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: JHYKWSMPVGVBAN-STQMWFEESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.4, ALogP 1.17, HBA 5, HBD 2, PSA 92.55, QED 0.46
Compound (SMILES): O=C(COc1ccc(SCCCCCc2ccccc2)cc1)COc1ccc(C(=O)O)cc1
InChIKey: HJJQCMPZMWKMPM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.58, ALogP 5.92, HBA 5, HBD 1, PSA 72.83, QED 0.24
Compound (SMILES): O=c1cc(-c2ccccc2[N+](=O)[O-])oc2ccccc12
InChIKey: CLWQBDUHBCAEBV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.24, ALogP 3.37, HBA 4, HBD 0, PSA 73.35, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12
InChIKey: RUCGYYIEJGBLLO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 359.41, ALogP 3.2, HBA 5, HBD 2, PSA 101.3, QED 0.74
Compound (SMILES): CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc(NC(C)=O)cc1
InChIKey: CHCCGVXFROEPOZ-GJZGRUSLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 349.46, ALogP 1.22, HBA 4, HBD 3, PSA 78.51, QED 0.68
Compound (SMILES): O=C(COc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)COc1ccc(C(=O)O)cc1
InChIKey: AAUFAGRZNAKLLR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.4, ALogP 3.9, HBA 7, HBD 1, PSA 125.2, QED 0.35
Compound (SMILES): CCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: DBBCBZIFZYILRL-FNORWQNLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 2.45, HBA 4, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JGCHRDUVHNVKAK-AHTKWCMKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 514.6, ALogP 2.43, HBA 7, HBD 3, PSA 130.88, QED 0.28
Compound (SMILES): O=C(O)Cc1ccccc1Oc1ccccc1
InChIKey: CWWCQGGNKDBSNT-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 228.25, ALogP 3.11, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): COc1cccc(Cn2nc(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2OCC(=O)O)c1
InChIKey: NDGZHGVUBFMTQO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.4, ALogP 3.74, HBA 7, HBD 1, PSA 92.04, QED 0.54
Compound (SMILES): COc1cccc(Cn2nc(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2OCCCC(=O)O)c1
InChIKey: CXPJVEDWFYFWNH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of endothelin binding to endothelin A receptor in rat heart ventricles was measured using a 125-I labelled ET-1 competition assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 492.45, ALogP 4.52, HBA 7, HBD 1, PSA 92.04, QED 0.42
Compound (SMILES): O=C(O)/C=C/c1ccccc1
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in human HEK293T cells by liquid scintillation counting
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 148.16, ALogP 1.78, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C(O)Cc1ccccc1Oc1ccccc1Cl
InChIKey: SYANOAWCBFRXNL-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 262.69, ALogP 3.76, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N)cccc23)c1C
InChIKey: ZROYYHDKAAJDKF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.37, ALogP 2.83, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): CC(C)(C)NC(=O)C(C1CC1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: SRGKYQVDQPZBLM-PYNWJHIZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 448.55, ALogP 1.46, HBA 6, HBD 3, PSA 121.65, QED 0.33
Compound (SMILES): COc1ccc(CSC[C@H]2C(=O)N[C@@H](CS)C(=O)N2Cc2ccc(OC)cc2)cc1
InChIKey: LXWURXRPEDVFGY-PMACEKPBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 446.59, ALogP 2.76, HBA 6, HBD 2, PSA 67.87, QED 0.58
Compound (SMILES): COc1cccc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3cccc[n+]3[O-])c2=O)c1
InChIKey: AOGHMNBYHDJVHQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 479.87, ALogP 2.06, HBA 7, HBD 2, PSA 112.19, QED 0.36
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1F
InChIKey: CDSAOICWRXPMSB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 502.28, ALogP 2.84, HBA 6, HBD 2, PSA 102.96, QED 0.36
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1c(F)cccc1F
InChIKey: QEBLYCIGLLSUKR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 485.83, ALogP 2.33, HBA 6, HBD 2, PSA 102.96, QED 0.29
Compound (SMILES): O=C(NO)C(NCc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1
InChIKey: FITUVVFFBFMCGF-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Peptidyl deformylase (PDF)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.28, ALogP 3.32, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): O=C(NO)C(NCc1cccc(C(F)(F)F)c1)c1ccccc1F
InChIKey: BANNGSDJUNVCOQ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Peptidyl deformylase (PDF)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 342.29, ALogP 3.18, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): O=C(O)Cc1ccccc1Oc1ccccc1F
InChIKey: LAVKHAMQQVBXLL-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 246.24, ALogP 3.25, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COCCC(=O)O)cc1
InChIKey: XANZGGLVNKUDQP-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.51, ALogP 4.65, HBA 5, HBD 1, PSA 82.06, QED 0.37
Compound (SMILES): COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2CC2CCCCC2)cc1
InChIKey: QAKAOVFKLDKHAW-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metalloprotease-1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.52, ALogP 2.79, HBA 4, HBD 2, PSA 58.64, QED 0.75
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)CS(=O)(=O)CCC(=O)O)cc1
InChIKey: YBEJWUKJAGALCM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.57, ALogP 4.04, HBA 6, HBD 1, PSA 106.97, QED 0.34
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(Cl)ccc1Cl
InChIKey: LAQSIGINZGZCON-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 518.74, ALogP 3.36, HBA 6, HBD 2, PSA 102.96, QED 0.35
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)CSCCCCC(=O)O)cc1
InChIKey: SSHQPAUJUVAQEU-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 438.63, ALogP 6.14, HBA 5, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccc(F)c(Cl)c1
InChIKey: PDHPCIZPISXVIY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 502.28, ALogP 2.84, HBA 6, HBD 2, PSA 102.96, QED 0.36
Compound (SMILES): O=C1N[C@@H](CS)C(=O)N(Cc2ccc3ccccc3n2)[C@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: NXWURBSVABUFNT-PMACEKPBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 436.49, ALogP 2.51, HBA 6, HBD 2, PSA 105.44, QED 0.35
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1cc(F)ccc1F
InChIKey: PEKDAVMIZONKQG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 485.82, ALogP 2.33, HBA 6, HBD 2, PSA 102.96, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H](c2ccccc2)O[C@@]23C(=O)c4ccccc4[C@@H]2OC(=O)[C@@H]13
InChIKey: DWMGCZJRQVJTAD-ICFAVFLHSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Compound was evaluated for the inhibitory activity against Escherichia coli phenylalanyl-tRNA synthetase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 494.33, ALogP 5.17, HBA 5, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C3CS3)C1CCC2=O
InChIKey: ZSIYAFPOXRGFRA-SMJWDEPKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 330.49, ALogP 4.18, HBA 3, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)CC[C@]43C3CS3)C1CCC2=O
InChIKey: ZSIYAFPOXRGFRA-AKYADPKGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 330.49, ALogP 4.18, HBA 3, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): Cc1cccc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3cccc[n+]3[O-])c2=O)c1
InChIKey: SQLYZYZJUZIFRH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 463.87, ALogP 2.36, HBA 6, HBD 2, PSA 102.96, QED 0.39
Compound (SMILES): O=C(NCCO[N+](=O)[O-])c1cccnc1
InChIKey: LBHIOVVIQHSOQN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 211.18, ALogP 0.02, HBA 5, HBD 1, PSA 94.36, QED 0.42
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)C[S+]([O-])CCC(=O)O)cc1
InChIKey: MLJPDWNUFAQEES-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.58, ALogP 4.38, HBA 5, HBD 1, PSA 95.89, QED 0.28
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
InChIKey: OUGIDAPQYNCXRA-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR (unknown origin)
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12
InChIKey: VFMMPHCGEFXGIP-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B1 (unknown origin)-mediated depentylation of resorufin pentyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): Cc1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CCN1CCOCC1
InChIKey: NFKCXCSVZOJQAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 486.4, ALogP 5.06, HBA 7, HBD 2, PSA 75.44, QED 0.41
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3cc(N(C)C)ccc23)c1C
InChIKey: ZMPJUCMGYZSVMK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 345.42, ALogP 3.31, HBA 5, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc2c1
InChIKey: LLXDCSYQXGOAPS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.41, ALogP 3.2, HBA 5, HBD 2, PSA 101.3, QED 0.74
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)CC[C@]43C3CO3)C1CCC2=O
InChIKey: JJEROASYJCSDIU-AKYADPKGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 314.42, ALogP 3.47, HBA 3, HBD 0, PSA 46.67, QED 0.7
Compound (SMILES): Cn1cncc1CN(CC(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1)Cc1ccccc1
InChIKey: HULVWMBWKCJTKV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibitory activity against farnesyl transferase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 475.6, ALogP 4.79, HBA 5, HBD 0, PSA 65.16, QED 0.39