lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c3ccc(C(=O)O)cc3nc-2c1O)C(=O)C(F)(F)F
InChIKey: LINXMDAHRLCHID-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 437.37, ALogP 2.82, HBA 6, HBD 3, PSA 121.52, QED 0.55
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c3cccc(C(N)=O)c3nc-2c1O)C(=O)C(F)(F)F
InChIKey: RZEMDBOIYOXJAX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 436.39, ALogP 2.22, HBA 6, HBD 3, PSA 127.31, QED 0.55
Compound (SMILES): Cc1nc2cc3c(cc2[nH]1)c(=O)n(C)c(=O)n3CC(C)C
InChIKey: MIDCMKGFGQBZJC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.33, ALogP 1.54, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: WEYVVCKOOFYHRW-SFHVURJKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.32, ALogP 2.13, HBA 7, HBD 3, PSA 121.13, QED 0.55
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCOCCOc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: UMAKHJJEZDCGNK-SISCPNMGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 721.94, ALogP 4.64, HBA 8, HBD 6, PSA 174.9, QED 0.09
Compound (SMILES): CCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIKey: OYAJBCNCCCHJQB-NGZLLANBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 618.84, ALogP 6.82, HBA 6, HBD 1, PSA 70.83, QED 0.21
Compound (SMILES): CCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIKey: YYKXMAVSPFGIFC-HMQVCXRFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 604.81, ALogP 6.43, HBA 6, HBD 1, PSA 70.83, QED 0.24
Compound (SMILES): CCOc1cccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)c1
InChIKey: LTMRDWVSJXSDFC-OKRUAUFTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 604.81, ALogP 6.43, HBA 6, HBD 1, PSA 70.83, QED 0.27
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: YIBMXUSRYBDXAL-QZADHAJISA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 956.16, ALogP -1.36, HBA 11, HBD 11, PSA 372.45, QED 0.03
Compound (SMILES): C#CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: CSKOXMVENMNMHJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 503.54, ALogP 3.86, HBA 9, HBD 1, PSA 125.42, QED 0.34
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3ccc(S(=O)(=O)O)cc3)nc12
InChIKey: SDOFIUNJBAYWOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 320.33, ALogP 1.29, HBA 7, HBD 2, PSA 118.2, QED 0.68
Compound (SMILES): CCCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: HQIPFADRUMZDIT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 619.77, ALogP 4.57, HBA 10, HBD 2, PSA 158.7, QED 0.22
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c3cc(Cl)ccc3nc-2c1O)C(=O)C(F)(F)F
InChIKey: DWSQHHCHOOHHLD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.81, ALogP 3.77, HBA 5, HBD 2, PSA 84.22, QED 0.65
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccn3)CC1)=CCC2
InChIKey: DDSQFXURFLIECO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3ccc(N)cc3)nc12
InChIKey: ADQCDAFPEZXGEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 255.28, ALogP 1.63, HBA 6, HBD 2, PSA 89.85, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCSC2CCCc3c(OC)cccc32)CC1
InChIKey: XMEWZTDTPHMFTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 412.6, ALogP 4.64, HBA 5, HBD 0, PSA 24.94, QED 0.66
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
Measurement: Kd = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 274.32, ALogP 2.48, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ncccn2)nc1OCC#CCO
InChIKey: RYBRUNGCKRSHAC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 534.55, ALogP 2.61, HBA 11, HBD 2, PSA 158.54, QED 0.3
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3ccc(Cl)cc3)nc12
InChIKey: IDUSBGMKESSXET-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 274.71, ALogP 2.7, HBA 5, HBD 1, PSA 63.83, QED 0.74
Compound (SMILES): O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)c1ccccc1O
InChIKey: ZKKKHQQIZGSURN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against reticulocyte 15-lipoxygenase in rabbit was evaluated.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.39, ALogP 3.84, HBA 4, HBD 4, PSA 89.79, QED 0.53
Compound (SMILES): COc1ccc(CCc2ccc(NC(=O)c3ccccc3O)cc2)cc1OC
InChIKey: MXPYFICRRZTDFE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against rabbit reticulocyte 15-lipoxygenase was evaluated by measuring inhibition of the conversion of linoleic acid to hydroperoxide
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.44, ALogP 4.45, HBA 4, HBD 2, PSA 67.79, QED 0.64
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JOEKHKWIRSFSGG-ZEQRLZLVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human protein tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 599.68, ALogP 3.07, HBA 7, HBD 5, PSA 180.36, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: CYSZMXRQFVOVLF-INJNYQFJSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 727.82, ALogP -2.35, HBA 11, HBD 9, PSA 281.37, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: GQJZZJZJBBHWFP-YESDHJMTSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 955.08, ALogP -4.31, HBA 14, HBD 13, PSA 403.97, QED 0.02
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: BFGGUSIFWZNZMT-VNJQJXRGSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of MLCK myosin light chain kinase from chicken gizzard
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 626.71, ALogP -1.22, HBA 9, HBD 7, PSA 232.04, QED 0.1
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CCc3ccc(O)c(O)c3)cc2)c(O)c1
InChIKey: IMMNNRIFGVWNFG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against rabbit reticulocyte 15-lipoxygenase was evaluated by measuring inhibition of the conversion of linoleic acid to hydroperoxide
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.41, ALogP 4.15, HBA 4, HBD 4, PSA 89.79, QED 0.51
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(NCCN)nc21
InChIKey: MANPEIPVNZSOJW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.81, ALogP 2.61, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): CCC(CC)(CC(=O)Nc1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIKey: NONOYDRCZAMJOK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membrane
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.93, ALogP 5.69, HBA 4, HBD 2, PSA 88.52, QED 0.45
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccc(N=[N+]=[N-])c(I)c1)N2C
InChIKey: YNKNBBUFOGRTPI-UOXCHTLHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.27, ALogP 3.41, HBA 6, HBD 0, PSA 104.6, QED 0.22
Compound (SMILES): COc1ccc(O)c(CCN)c1
InChIKey: WDAATBIZVHOPMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic activity against 5-hydroxytryptamine 2B receptor obtained from rat stomach fundus preparation
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 167.21, ALogP 0.9, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): COc1ccc(O)c(CC(C)N)c1
InChIKey: GPZMNNPIQBORLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic activity against 5-hydroxytryptamine 2B receptor obtained from rat stomach fundus preparation
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 181.24, ALogP 1.29, HBA 3, HBD 2, PSA 55.48, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNCC2)cc1
InChIKey: WBZWKNANAPPRNN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 484.39, ALogP 4.3, HBA 5, HBD 3, PSA 86.36, QED 0.49
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-SHQCIBLASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCC2)cc1
InChIKey: DZESXFZAOQEIBS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.37, ALogP 5.49, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: ZWZRVLJEYRUNHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue homogenate using [3H]ketanserin as radioligand
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 315.42, ALogP 3.29, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: HJNMOCAMMZEOBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue homogenate using [3H]ketanserin as radioligand
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 331.87, ALogP 3.81, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)c(F)c1
InChIKey: BJCQUEWIOUOTHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 397.38, ALogP 3.42, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2cccc(CC(=O)N[C@H]3CCc4ccccc43)c2)cc1
InChIKey: BMSPUAFKNKGVHS-QHCPKHFHSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.53, ALogP 3.56, HBA 4, HBD 2, PSA 100.54, QED 0.57
Compound (SMILES): CCCCCC(C)SCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: JPUVEYMMQIVSGF-YVMONPNESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro evaluation for arachidonic acid induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 368.58, ALogP 5.68, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C\CC1C2CCC(O2)C1CSCC1CCCCC1
InChIKey: NWFGCXFIIAQPKD-BHQIHCQQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro evaluation for arachidonic acid induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.57, ALogP 5.29, HBA 3, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): CC(=O)CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(C)C
InChIKey: MJBYJIWGCBUDNW-UHFFFAOYSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: The compound was tested for it's inhibitory activity against Onchocerca volvulus Glutathione S-transferase 2
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 419.5, ALogP -0.4, HBA 7, HBD 5, PSA 175.89, QED 0.25
Compound (SMILES): CC(=O)CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c1ccccc1
InChIKey: AOPOXXKCBZWEHK-UHFFFAOYSA-N
Target: Glutathione S-transferase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09210
Assay: The compound was tested for it's inhibitory activity against Onchocerca volvulus Glutathione S-transferase 2
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 453.52, ALogP 0.32, HBA 7, HBD 5, PSA 175.89, QED 0.27
Compound (SMILES): N#Cc1c(Cl)cc(Cl)cc1COc1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIKey: MBPDJQVPBGATFL-APSNUPSMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 392.19, ALogP 4, HBA 5, HBD 2, PSA 107.62, QED 0.44
Compound (SMILES): N#CCCCOc1ccc(OCc2ccccc2C#N)cc1/C(O)=C/C(=O)C(=O)O
InChIKey: MJUIUXWWURUVFS-UNOMPAQXSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.39, ALogP 3.37, HBA 7, HBD 2, PSA 140.64, QED 0.26
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c3ncn(Cc4ccccc4)c3ccc21
InChIKey: IBZKWUXHQHCWAX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 362.43, ALogP 2.75, HBA 6, HBD 0, PSA 61.82, QED 0.56
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)/C(=C/c1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: GKJDKQMSFOKPDW-ZHZBSKKGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Compound measured for half-maximal inhibition of specific binding of [125I]bolton Hunter CCK-26-33 to CCK-B receptor in the mouse cerebral cortex.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 541.65, ALogP 5.26, HBA 4, HBD 4, PSA 120.52, QED 0.28
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2cccc(C(=O)Nc3ccccc3)c2)cc1
InChIKey: RUEQIEWECZLBEN-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 395.44, ALogP 3.46, HBA 4, HBD 2, PSA 100.54, QED 0.67
Compound (SMILES): CN1CCC(=C2c3ccccc3CCn3cccc32)CC1
InChIKey: GLILMEKKDFAGIW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]- prazosin radioligand binding at the alpha 1-adrenergic binding site of calf cerebral cortex
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 278.4, ALogP 3.57, HBA 2, HBD 0, PSA 8.17, QED 0.71
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2cccc(C(=O)NCc3ccccc3)c2)cc1
InChIKey: ZYTZNZMCXIQUIG-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 409.46, ALogP 3.14, HBA 4, HBD 2, PSA 100.54, QED 0.62
Compound (SMILES): C[C@@H](NC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1ccccc1
InChIKey: PIOOGZRVKAYOEW-MRXNPFEDSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 423.49, ALogP 3.7, HBA 4, HBD 2, PSA 100.54, QED 0.6
Compound (SMILES): CN(C)C(=N)NC1=NC(=O)/C(=C/c2ccc(N3CCC(NC[C@H](O)COc4ccccc4)CC3)cc2)S1
InChIKey: UUTHENLTOKIXHL-ZKFYFQMZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta 3-adrenergic receptor agonistic activity, evaluated by measurement of cAMP accumulation in CHO cells.
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 522.68, ALogP 2.74, HBA 7, HBD 4, PSA 113.28, QED 0.24
Compound (SMILES): N=C(N)N1CCCC(NC(=O)[C@H]2CCCN2C(=O)C(CO)NC(=O)OCc2ccccc2)C1O
InChIKey: RFUDJRCNYAUEMT-APUKJBRXSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: The compound was tested in vitro for its inhibitory activity against human urokinase enzyme, activity expressed as IC50
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 476.53, ALogP -0.94, HBA 7, HBD 6, PSA 181.31, QED 0.22
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCC(O)CC2)nc1C(=O)O
InChIKey: OIRFLUFRRLMDFN-PHFCHIBXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.68, ALogP 3.33, HBA 6, HBD 6, PSA 161.37, QED 0.23
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCCC2)nc1C(=O)O
InChIKey: RZADOOUROLICHA-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 551.69, ALogP 5.01, HBA 6, HBD 4, PSA 138.49, QED 0.26
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)N
InChIKey: RTAQWGSGYVZCLM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.35, ALogP 4.22, HBA 4, HBD 4, PSA 124.2, QED 0.32
Compound (SMILES): N[C@@H](Cc1onc(O)c1-c1ccccn1)C(=O)O
InChIKey: KZJWUFOZYNRXGJ-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Concentration which causes 50% reduction in receptor binding affinity against Ionotropic glutamate receptor ionotropic kainate using [3H]-kainic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.23, ALogP 0.4, HBA 6, HBD 3, PSA 122.47, QED 0.72
Compound (SMILES): COC(=O)C(Cc1cccc(CN)c1)NC(=O)CNC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCC(=O)NC(Cc2cccc(CN)c2)C(=O)OC)NC1=O
InChIKey: NVILYHVSRQAYCI-JVOXHRMMSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta was evaluated
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 724.77, ALogP -3.3, HBA 12, HBD 8, PSA 279.24, QED 0.07
Compound (SMILES): COC(=O)C(Cc1cccc(CN)c1)NC(=O)CCNC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCCC(=O)NC(Cc2cccc(CN)c2)C(=O)OC)NC1=O
InChIKey: MWWOPUUDOBRJOT-YBUAWYOBSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta was evaluated
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 752.83, ALogP -2.52, HBA 12, HBD 8, PSA 279.24, QED 0.07
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: VVEJUSYNERNRME-XGFVQVCISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]somatostatin from human SSTR1 expressed in CHO-K1 cell membranes after 120 mins
Measurement: Kd = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1389.63
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: YAEHNRUZTLQGFP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 704.83, ALogP 5.5, HBA 11, HBD 2, PSA 171.59, QED 0.15
Compound (SMILES): CCn1cnc2c(Nc3cccc(OC)c3)nc(N[C@H]3CC[C@H](O)CC3)nc21
InChIKey: WIQAYDNWTUCRTM-CTYIDZIISA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.47, ALogP 3.31, HBA 8, HBD 3, PSA 97.12, QED 0.6
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3ccccc3N)nc12
InChIKey: UWNILHDTZHFFBJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 255.28, ALogP 1.63, HBA 6, HBD 2, PSA 89.85, QED 0.64
Compound (SMILES): CCn1cnc2c(Nc3ccc(F)cc3)nc(N[C@H]3CC[C@H](O)CC3)nc21
InChIKey: VRGIDUUVTFCUIU-SHTZXODSSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.43, ALogP 3.44, HBA 7, HBD 3, PSA 87.89, QED 0.64
Compound (SMILES): CCn1cnc2c(Nc3cccc(F)c3)nc(N[C@H]3CC[C@H](O)CC3)nc21
InChIKey: CYMWNIIJIXYBNA-CTYIDZIISA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 370.43, ALogP 3.44, HBA 7, HBD 3, PSA 87.89, QED 0.64
Compound (SMILES): CCn1cnc2c(Nc3cccc(C(F)(F)F)c3)nc(N[C@H]3CC[C@H](O)CC3)nc21
InChIKey: QYBNTDWVGSUIRZ-CTYIDZIISA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.44, ALogP 4.32, HBA 7, HBD 3, PSA 87.89, QED 0.57
Compound (SMILES): CNc1ccc(S(N)(=O)=O)cc1
InChIKey: FJVAYUUWTJKKNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 186.24, ALogP 0.38, HBA 3, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): CCc1cc(CCc2nc3c(C)cccc3o2)c(O)nc1C
InChIKey: UCPAUURHWRDVKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 296.37, ALogP 3.89, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): CCc1cc(CCc2cc3cnccc3o2)c(O)nc1C
InChIKey: RWAURRBPVDZMNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 282.34, ALogP 3.58, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)c2c1
InChIKey: AZDMITMDQPSHOR-SANMLTNESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 589.67, ALogP 5.08, HBA 7, HBD 4, PSA 159.32, QED 0.19
Compound (SMILES): Nc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)c2c1
InChIKey: WDWIFPFPMQECPW-VWLOTQADSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.58, ALogP 5.29, HBA 6, HBD 4, PSA 139.17, QED 0.22
Compound (SMILES): COc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)c2c1
InChIKey: SNFDHGRQNSDOME-SANMLTNESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 526.59, ALogP 5.72, HBA 6, HBD 3, PSA 122.38, QED 0.24
Compound (SMILES): CCn1nc(Cc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: RYJRZGRSMBZHTK-NXLXXTAESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 726.96, ALogP 7.39, HBA 7, HBD 1, PSA 95.74, QED 0.16
Compound (SMILES): CCn1nc(Cc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: GVWWVDUMZPBPEO-MKJJNCKNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 700.92, ALogP 6.86, HBA 7, HBD 1, PSA 95.74, QED 0.18
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(OC(=O)N(C)C)c23)cc1
InChIKey: WGCISOKHJYGCNE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 524.58, ALogP 4.56, HBA 8, HBD 0, PSA 102.56, QED 0.31
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: JRBPESDUWUDPLN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 454.58, ALogP 4.67, HBA 5, HBD 3, PSA 104.01, QED 0.3
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(CCC(N)=O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: CHVNHRFASUIVAZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 511.63, ALogP 3.78, HBA 6, HBD 4, PSA 147.1, QED 0.21
Compound (SMILES): Cc1cnc2c(c1)Cc1cc(C(C)C(=O)O)ccc1O2
InChIKey: FHBSUHOKGAKIKI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against COX-1 from ram seminal vesicles
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 269.3, ALogP 3.27, HBA 3, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: WBKRXYVTNUALQH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 622.64, ALogP 6.4, HBA 4, HBD 1, PSA 75.87, QED 0.28
Compound (SMILES): COc1ccccc1CC(=O)N1CCC(CCN2CCC(C(N)=O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: YCMAOHLEJMWCLX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 594.58, ALogP 5.62, HBA 4, HBD 1, PSA 75.87, QED 0.35
Compound (SMILES): CCc1cc(S(=O)(=O)Cc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: PUZKWXILSRLVLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 401.27, ALogP 4.08, HBA 6, HBD 1, PSA 93.29, QED 0.71
Compound (SMILES): COC(=O)C(Cc1cccc(CN)c1)NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(=O)NCC(=O)NC(Cc2cccc(CN)c2)C(=O)OC)NC1=O
InChIKey: UUIRCTHWPGTOIL-BZPMOENQSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta was evaluated
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 681.75, ALogP -2.03, HBA 11, HBD 7, PSA 250.14, QED 0.09
Compound (SMILES): Cc1c(C(F)(F)F)nn(-c2ccc(S(C)(=O)=O)cn2)c1-c1ccccc1
InChIKey: ISXFEWVMWMKWRT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.38, ALogP 3.67, HBA 5, HBD 0, PSA 64.85, QED 0.69
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(S)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: CJFNIXHGCDXVEF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Growth inhibition of thymidylate synthase(TS) in L1210 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 493.55, ALogP 2.19, HBA 8, HBD 5, PSA 158.74, QED 0.16
Compound (SMILES): O=C(CCCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCC(=O)NCC1CCCN(CC2CCCCC2)C1
InChIKey: KUKJOLRCPDCJAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M3
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 650.91, ALogP 6.22, HBA 4, HBD 3, PSA 90.54, QED 0.13
Compound (SMILES): N=C(N)NCc1ccccc1-c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: IADWULQKYSCHHK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 533.42, ALogP 5.54, HBA 4, HBD 5, PSA 132.99, QED 0.16
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)/C(=C/c1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: GKJDKQMSFOKPDW-UWPYXOIDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Compound measured for half-maximal inhibition of specific binding of [125I]bolton Hunter CCK-26-33 to CCK-B receptor in the mouse cerebral cortex.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 541.65, ALogP 5.26, HBA 4, HBD 4, PSA 120.52, QED 0.28
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCC2)nc1C(=O)O
InChIKey: UIMLESSCURGKEU-YADHBBJMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 522.65, ALogP 3.96, HBA 5, HBD 5, PSA 141.14, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(Br)c2-c2ccccc2)nc1
InChIKey: MUHXUBYGXKPOLQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.26, ALogP 4.04, HBA 5, HBD 0, PSA 64.85, QED 0.63
Compound (SMILES): COc1ccc(-c2c(Cl)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Cl
InChIKey: DDYVVYNBYUKCPR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 448.28, ALogP 4.59, HBA 6, HBD 0, PSA 74.08, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCOCC2)cc1
InChIKey: MFXLFNUKBQSCAW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 485.37, ALogP 4.73, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2cccc(C(=O)NCc3cccc4ccccc34)c2)cc1
InChIKey: KCTIDOMJANTHLC-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 459.52, ALogP 4.3, HBA 4, HBD 2, PSA 100.54, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Cl
InChIKey: QYJCTALTSLGJBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.83, ALogP 3.94, HBA 6, HBD 0, PSA 74.08, QED 0.63
Compound (SMILES): CCSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: XQYNOCXECGOSEG-HYXAFXHYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition of arachidonic acid induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 298.45, ALogP 3.73, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CCCCSCSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: WQIBDBVSAJGYND-XQRVVYSFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition of arachidonic acid induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 372.6, ALogP 5.21, HBA 4, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N(O)C2CCCCC2)cc1
InChIKey: SEIYYBNFKPOMGF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 303.45, ALogP 4.54, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): COCc1nc2cc3c(=O)n(C)c(=O)n(CC(C)C)c3cc2[nH]1
InChIKey: HLHFDFLCZHJVPR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.36, ALogP 1.38, HBA 6, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)OC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: FSHZBEPAMREIHF-VWNXMTODSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 537.66, ALogP 4.78, HBA 6, HBD 4, PSA 138.34, QED 0.29
Compound (SMILES): CN(CC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: XZTXFSDOTYOJEJ-XMMWIWGISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Binding affinity against plasma membrane from bovine kidney inner medulla
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 1058.21
Compound (SMILES): C[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)N(C)C(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: NYLGBODBBPQLPC-YSZQJZJFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Binding affinity against plasma membrane from bovine kidney inner medulla
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1072.24
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2cc3ncn(Cc4ccccc4)c3cc21
InChIKey: YRKWOSUWLWGUDC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 362.43, ALogP 2.75, HBA 6, HBD 0, PSA 61.82, QED 0.56
Compound (SMILES): CSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: UVVSNULRSVITMO-RQOWECAXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro evaluation for arachidonic acid induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 284.42, ALogP 3.34, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CN1CCC(=C2c3cc(SC(F)(F)F)ccc3C=Cn3cccc32)CC1
InChIKey: MBPWGZJSRMMHMQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]- prazosin radioligand binding at the alpha 1-adrenergic binding site of calf cerebral cortex
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.45, ALogP 5.57, HBA 3, HBD 0, PSA 8.17, QED 0.51
Compound (SMILES): CCN(CC)CC#CCN1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: CBISQPJLYSUKOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic M1 receptor of rat cortex homogenates.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.48, ALogP 3.08, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CN(C)C(=N)NC1=NC(=O)/C(=C/c2ccc(N3CCC(NC[C@H](O)COc4ccc(O)cc4)CC3)cc2)S1
InChIKey: WYEDYMVEMZLAMY-IOOSODASSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta 3-adrenergic receptor agonistic activity, evaluated by measurement of cAMP accumulation in CHO cells.
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 538.67, ALogP 2.45, HBA 8, HBD 5, PSA 133.51, QED 0.2
Compound (SMILES): CN1CCC(=C2c3cc(C(=O)O)ccc3C=Cn3cccc32)CC1
InChIKey: SCWCSJUWIHAFLG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]- prazosin radioligand binding at the alpha 1-adrenergic binding site of calf cerebral cortex
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.39, ALogP 3.66, HBA 3, HBD 1, PSA 45.47, QED 0.74
Compound (SMILES): COC(=O)C1(NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2cn(C)c3ccccc23)c2nc(C(=O)O)c(C)o2)CCCCC1
InChIKey: CAWORLTZNUHRES-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 595.7, ALogP 4.16, HBA 8, HBD 4, PSA 164.79, QED 0.24
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2(C)CCCCC2)nc1C(=O)O
InChIKey: MEGKQRPGIXPENY-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 551.69, ALogP 5.01, HBA 6, HBD 4, PSA 138.49, QED 0.28
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCc3ccccc32)nc1C(=O)O
InChIKey: XKICGEVCBUOTCT-LOSJGSFVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 571.68, ALogP 5.15, HBA 6, HBD 3, PSA 129.7, QED 0.25
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)n2ccc3ccccc32)nc1C(=O)O
InChIKey: RERVLVZAPWLPBH-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 555.64, ALogP 5.2, HBA 7, HBD 3, PSA 131.39, QED 0.23
Compound (SMILES): N[C@@H](Cc1onc(O)c1CCc1ccccc1)C(=O)O
InChIKey: RMAUEXWXZCSOSC-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Concentration which causes 50% reduction in receptor binding affinity against Ionotropic glutamate receptor ionotropic kainate using [3H]-kainic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.29, ALogP 1.12, HBA 5, HBD 3, PSA 109.58, QED 0.73
Compound (SMILES): COC(=O)[C@@H](Cc1cccc(CN)c1)NC(C)=O
InChIKey: VBHBZZPCGMWOSD-GFCCVEGCSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta was evaluated
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 250.3, ALogP 0.37, HBA 4, HBD 2, PSA 81.42, QED 0.74
Compound (SMILES): CCC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: CXADSKYEVCKHHO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 573.68, ALogP 5.63, HBA 9, HBD 1, PSA 125.42, QED 0.25