lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3noc(S)n3)c2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: QSFFFSPNGBKTGJ-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 644.74, ALogP 5.79, HBA 12, HBD 2, PSA 151.45, QED 0.14
Compound (SMILES): CCCCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: JDXMTAGDZGXWJP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 301.44, ALogP 2.99, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): COc1ccc(-c2nc(O)c3c(n2)c(C)nn3C)c(OC)c1
InChIKey: IBTAWMKNQCTMBQ-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 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 300.32, ALogP 2.06, HBA 7, HBD 1, PSA 82.29, QED 0.8
Compound (SMILES): O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)c1cc(Br)ccc1O
InChIKey: XKTYQIMDYOETAX-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.28, ALogP 4.6, HBA 4, HBD 4, PSA 89.79, QED 0.45
Compound (SMILES): Cc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)c2c1
InChIKey: NPPGHKDNQULIMI-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 510.59, ALogP 6.02, HBA 5, HBD 3, PSA 113.15, QED 0.25
Compound (SMILES): CCCCc1c(O)c2c(Cl)cccc2[n+]2ccccc12.[Cl-]
InChIKey: UCEANLBFSXXAJI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Half-Maximal effective concentration of compound required to stimulate of wild type-CFTR activity in the presence of 10 uM Fsk
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 286.78, ALogP 4.28, HBA 1, HBD 1, PSA 24.33, QED 0.56
Compound (SMILES): CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: VSDOQRBIRZGCHV-HROZJBRQSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 616.82, ALogP 6.57, HBA 6, HBD 1, PSA 70.83, QED 0.25
Compound (SMILES): CCn1nc(Cc2ccc3c(c2)OCO3)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: FEKNIQDVBGNYIH-NEUJRDPRSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 604.77, ALogP 5.76, HBA 7, HBD 1, PSA 80.06, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc5c(c4)OCO5)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: YHXSYDDMGBQKTA-NZUHDKDNSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 604.77, ALogP 5.76, HBA 7, HBD 1, PSA 80.06, QED 0.3
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: VKZGOHFGTOOZHY-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 712.85, ALogP 4.49, HBA 12, HBD 2, PSA 171.17, QED 0.17
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CC2)nc1OCCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: YLMSOIIFAYJNMX-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 667.81, ALogP 5.53, HBA 10, HBD 2, PSA 158.7, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CC2)nc1OCCCNS(=O)(=O)c1cccs1
InChIKey: AEDJOIBTFWFFLB-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 659.81, ALogP 5.28, HBA 11, HBD 2, PSA 158.7, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: VICZNPBUMWESDN-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 = 2838 nM (pChEMBL 5.550000190734863)
Descriptors: MW 654.75, ALogP 4.26, HBA 12, HBD 2, PSA 171.59, QED 0.17
Compound (SMILES): CCc1cc(CCc2ncc(-c3ccccc3)o2)c(O)nc1C
InChIKey: SPSMFBCBUQGVKU-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 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.38, ALogP 4.1, HBA 4, HBD 1, PSA 59.15, QED 0.77
Compound (SMILES): CCc1cc(CCc2nc3c(Cl)ccc(Cl)c3o2)c(S)nc1C
InChIKey: RGHSEODWAAUYRU-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.3, ALogP 5.47, HBA 4, HBD 1, PSA 38.92, QED 0.62
Compound (SMILES): CCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: JKTCZPCDEUBDBJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 303.41, ALogP 2.44, HBA 6, HBD 2, PSA 89.23, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=O)C(C)CN)CC2)CC1
InChIKey: XKKCRENQKGZPBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 5.08 nM (pChEMBL 8.289999961853027)
Descriptors: MW 466.03, ALogP 1.96, HBA 6, HBD 3, PSA 113.92, QED 0.53
Compound (SMILES): Cc1sc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: QWIZIDRQMYLLEJ-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 539.7, ALogP 5.03, HBA 5, HBD 4, PSA 127.42, QED 0.3
Compound (SMILES): OC(CNC1CC1)COc1ccc(-c2nc(C(F)(F)F)c[nH]2)cc1
InChIKey: RCTCJGLBICXHON-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 341.33, ALogP 2.59, HBA 4, HBD 3, PSA 70.17, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cccc(Cl)c1
InChIKey: WSYQJNPRQUFCGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 191.64, ALogP 0.99, HBA 2, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(C(=O)C2CCN(C(=O)CCCN)CC2)CC1
InChIKey: RQNVLUBZLOJGAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 425.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 480.01, ALogP 1.63, HBA 6, HBD 3, PSA 130.99, QED 0.51
Compound (SMILES): CCn1nc(CC2CCCCC2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: UQTDOHYMRIKRFP-KUYURNMDSA-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 566.81, ALogP 6.56, HBA 5, HBD 1, PSA 61.6, QED 0.37
Compound (SMILES): CCCn1c2ccc(OC)cc2c2c(=O)oc(=O)[nH]c21
InChIKey: UJLZBIHTJKWKLS-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: In vitro inhibition of porcine chymotrypsin.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.28, ALogP 1.85, HBA 5, HBD 1, PSA 77.23, QED 0.79
Compound (SMILES): CC[N+](C)(CCCCCCOCCCCCCCCOCCCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: AZORUJDKIYXDQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 671.06, ALogP 9.83, HBA 4, HBD 0, PSA 36.92, QED 0.06
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)OC)C(C)O)cc2c1)C(C)O
InChIKey: OJAMQELHKWDHFU-ZTJSXVEQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for HIV-1 protease inhibitory activity against plasmid pET9c-PR expressing HIV-1 protease.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1311.5
Compound (SMILES): CCn1nc(Cc2ccc(-c3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: IZOGIEBLWOHFCN-QYGIXFTLSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 636.86, ALogP 7.69, HBA 5, HBD 1, PSA 61.6, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(-c5ccccc5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: CAGZIBHOJDZLGX-WOFKWEEXSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 636.86, ALogP 7.69, HBA 5, HBD 1, PSA 61.6, QED 0.17
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(Oc5ccccc5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: KXMSNVZBMZCZNF-RFUUAGDRSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 652.86, ALogP 7.82, HBA 6, HBD 1, PSA 70.83, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(Oc5ccccc5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: KXMSNVZBMZCZNF-CRJIABDTSA-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 652.86, ALogP 7.82, HBA 6, HBD 1, PSA 70.83, QED 0.16
Compound (SMILES): CCn1cnc2c(Nc3cccc(C(F)(F)F)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: ITNUIFJLBYTNFE-HDJSIYSDSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.46, ALogP 4.29, HBA 7, HBD 3, PSA 93.68, QED 0.57
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)OCCCCc1ccccc1
InChIKey: TYAMMEOUNPUDQI-OXHJWIHTSA-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 668.79, ALogP -0.39, HBA 9, HBD 7, PSA 232.04, QED 0.07
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)OCCc1ccccc1
InChIKey: HVKQGTAYXDPLAJ-HNRCJHGASA-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 640.74, ALogP -1.17, HBA 9, HBD 7, PSA 232.04, QED 0.1
Compound (SMILES): CCCCC/C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIKey: SJBCBDAKOWZLGU-YVLHZVERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 368.51, ALogP 4.03, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): CCCCC/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIKey: SJBCBDAKOWZLGU-LICLKQGHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 368.51, ALogP 4.03, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): CCCc1c(OCCCOc2ccc(OC(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: WELKFNXQERYWJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.54, ALogP 6.15, HBA 6, HBD 1, PSA 91.02, QED 0.25
Compound (SMILES): O=C(NNC(=O)c1cc2ccccc2cc1O)c1ccccc1O
InChIKey: FKEGUGSOLFXBSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 322.32, ALogP 2.33, HBA 4, HBD 4, PSA 98.66, QED 0.54
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3n[nH]cc3C3(c4ccccc4)CC3)CC2)[C@@H](c2ccccc2)C1
InChIKey: GJXUXVVFUGSMMQ-JUERCWOXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 566.79, ALogP 6.42, HBA 4, HBD 2, PSA 72.46, QED 0.31
Compound (SMILES): COc1cc(C[C@H]2COC[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: ROGUIJKVZZROIQ-HOTGVXAUSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]DHT from human serum SHBG
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 344.41, ALogP 3.16, HBA 5, HBD 2, PSA 68.15, QED 0.84
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: RAQQNCJUGFKYOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 461.51, ALogP 5.76, HBA 6, HBD 1, PSA 91.02, QED 0.27
Compound (SMILES): O=C(NNC(=O)c1ccccn1)c1ccccn1
InChIKey: YWAIBJYDENZRBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.24, ALogP 0.55, HBA 4, HBD 2, PSA 83.98, QED 0.75
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: MDTAKMHHAHITNR-FKCWAMBHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 560.76, ALogP 6.03, HBA 5, HBD 1, PSA 61.6, QED 0.31
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: IIVZUBFHVGRROU-KUYURNMDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 560.76, ALogP 6.03, HBA 5, HBD 1, PSA 61.6, QED 0.35
Compound (SMILES): Cn1cnc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: YAMAGACQNDAKFB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 carcinoma cells
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 354.21, ALogP 4.02, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): O=C(NCc1ccc(Cc2c[nH]cn2)cc1)Nc1ccc(Cl)cc1
InChIKey: VMILBTWRYFVDBY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 340.81, ALogP 3.98, HBA 2, HBD 3, PSA 69.81, QED 0.66
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4c(Cl)nccc43)cc1)cn2C(=O)N(C)C
InChIKey: GVMWPFHZERNMFC-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 529.98, ALogP 4.94, HBA 8, HBD 0, PSA 99.32, QED 0.18
Compound (SMILES): CCOP(=O)(c1ccccc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: MXGYLPKHTGTZKG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 360.35, ALogP 2.47, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): CCOCCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: GMNFREWQYNXZAF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 434.43, ALogP 2.5, HBA 6, HBD 2, PSA 97.33, QED 0.27
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2/C=C/c2cc3c(cc2CO)OCO3)c1Br
InChIKey: MEXKFSLYKSJPDY-NSCUHMNNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.36, ALogP 4, HBA 8, HBD 2, PSA 110.89, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2/C=C/c2cc3c(cc2COC2CCOCC2)OCO3)c1Br
InChIKey: MLYKYTSBWJXONL-NSCUHMNNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 583.48, ALogP 5.2, HBA 9, HBD 1, PSA 109.12, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(CO)cc1
InChIKey: QEKCMFKWDZHOOD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.36, ALogP 3.16, HBA 5, HBD 2, PSA 76.96, QED 0.61
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2/C=C/c2ccc3c(c2)OCO3)c1Br
InChIKey: JYOXXRCVFNUFLQ-HWKANZROSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory of human Endothelin A receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.34, ALogP 4.51, HBA 7, HBD 1, PSA 90.66, QED 0.59
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1
InChIKey: IAGAVMMBKLNEPN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of heparin-binding epidermal growth factor (HB-EGF) shedding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 192.22, ALogP 0.21, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@](C)(C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: VNPRRWYEJITHNB-HWCFGDHISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 560.76, ALogP 6.03, HBA 5, HBD 1, PSA 61.6, QED 0.33
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: NGQNBQOIRABSGM-KZDQMGDASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 586.8, ALogP 6.56, HBA 5, HBD 1, PSA 61.6, QED 0.29
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: MXCQYIXLBGSZRW-LWKLBADKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration to displace [125I]-MIP-1 alpha from CX3C chemokine receptor 5
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 568.81, ALogP 6.42, HBA 5, HBD 1, PSA 61.6, QED 0.31
Compound (SMILES): OC(CNC1CC1)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: FVDZPSYIYQITNI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 355.46, ALogP 3.3, HBA 5, HBD 3, PSA 70.17, QED 0.58
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: GBGOPESWSQRGCM-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 514.56, ALogP 5.85, HBA 5, HBD 3, PSA 113.15, QED 0.25
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=O)CN)CC2)CC1
InChIKey: OFBHDACDYTWWDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 437.97, ALogP 1.32, HBA 6, HBD 3, PSA 113.92, QED 0.58
Compound (SMILES): N=C(N)c1ccc(-n2ccc3ccc(NCc4ccc5ccc(C(=N)N)cc5c4)cc32)cc1
InChIKey: XYIGOFSKMMTCTC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.53, ALogP 4.96, HBA 4, HBD 5, PSA 116.7, QED 0.19
Compound (SMILES): COc1ccc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c(OC)c1
InChIKey: DJQNAWVRMSVHNZ-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 610.58, ALogP 5.7, HBA 5, HBD 1, PSA 85.1, QED 0.34
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC(C)C
InChIKey: FAEAIUMVNYXDOL-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 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 668.66, ALogP 6.49, HBA 6, HBD 1, PSA 94.33, QED 0.25
Compound (SMILES): CCOC(=O)Oc1c(OC)cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1OC
InChIKey: FGMDMAIELUZENW-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 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 698.64, ALogP 6.24, HBA 8, HBD 1, PSA 120.63, QED 0.18
Compound (SMILES): COc1ccc(Br)c(OC)c1C(=O)NC[C@@H]1CCCN1Cc1ccccc1
InChIKey: BGNYQRZTZGGUOK-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 433.35, ALogP 3.86, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CCc1cc(CCc2nc3c(C)ccc(C)c3o2)c(S)nc1C
InChIKey: UCRABRKSDLESNY-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 326.47, ALogP 4.78, HBA 4, HBD 1, PSA 38.92, QED 0.7
Compound (SMILES): COc1c(Cl)cc(Cl)c(O)c1C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: KCEKRQOLTANGPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 409.31, ALogP 4.1, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): O=C(CCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: JGHINESLHSSDOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampal membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.51, ALogP 4.48, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=O)C(C)N)CC2)CC1
InChIKey: TZRQYFZALCUOSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452, ALogP 1.71, HBA 6, HBD 3, PSA 113.92, QED 0.57
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(F)(F)F)c[nH]3)cc2)cc1OC
InChIKey: BPDMHTWYCOENTL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 465.47, ALogP 3.68, HBA 6, HBD 3, PSA 88.63, QED 0.37
Compound (SMILES): OC(CNC1CC1)COc1ccc(-c2ncc[nH]2)cc1
InChIKey: DYQWWWOLSWZEAF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 273.34, ALogP 1.57, HBA 4, HBD 3, PSA 70.17, QED 0.72
Compound (SMILES): Cc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: LKYMBBACLCTFOZ-PKTZIBPZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of Endothelin-1 binding to Endothelin A receptor binding sites in MMQ cell membranes
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 522.65, ALogP 4.3, HBA 4, HBD 5, PSA 143.21, QED 0.28
Compound (SMILES): CC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: CSATVXJBGFVJES-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 199.23, ALogP 0.54, HBA 3, HBD 1, PSA 77.23, QED 0.71
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc(O)c3CC[C@H]21
InChIKey: UCDHBZABGVOQTB-KBRIMQKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Low binding affinity for dopamine receptor D2 from bovine anterior pituitary membrane, using radioligand [3H]spiroperidol in bovine anterior pituitary membranes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 305.49, ALogP 3.89, HBA 3, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=O)CCCN)CC2)CC1
InChIKey: NHRKOZUAELCOEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.03, ALogP 2.1, HBA 6, HBD 3, PSA 113.92, QED 0.51
Compound (SMILES): CCOC(=O)c1cccc2c3ccn(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(O)c-3nc12
InChIKey: TTWAGSDDWDWMRS-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.43, ALogP 3.3, HBA 7, HBD 2, PSA 110.52, QED 0.52
Compound (SMILES): CCn1cnc2c(Nc3cccc(OC)c3)nc(NCCN)nc21
InChIKey: HGYWOTOKOXQKSV-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 327.39, ALogP 1.97, HBA 8, HBD 3, PSA 102.91, QED 0.61
Compound (SMILES): O=C(O)C(=O)Nc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)c2c1
InChIKey: IXXOUKGHJDPMLF-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 583.6, ALogP 4.73, HBA 7, HBD 5, PSA 179.55, QED 0.16
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@](C)(C(C)C)[C@H]1C(=O)N[C@H](CO)[C@@H]21
InChIKey: PXONMVAMARNSJO-GTVIQNQPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C alpha
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 457.66, ALogP 5.63, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): CCn1nc(Cc2ccc(Oc3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: YTYBDTOBXSWUBR-XXSKFNENSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 638.83, ALogP 7.43, HBA 6, HBD 1, PSA 70.83, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: WSCADJXHCWOAEO-XSKWXTHNSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 696.75, ALogP 8.06, HBA 5, HBD 1, PSA 61.6, QED 0.21
Compound (SMILES): CCn1nc(Cc2ccc(C(F)(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: QIEIGBFFSMMDGS-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 654.79, ALogP 7.58, HBA 5, HBD 1, PSA 61.6, QED 0.23
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](C)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: GLOGZGJBCQXGGG-QJKSWXJZSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 731.9, ALogP -0.56, HBA 9, HBD 9, PSA 284.66, QED 0.05
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](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: KBAKOVWXOWLWJJ-CSJNAZMVSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 816.02, ALogP -2.12, HBA 10, HBD 11, PSA 354.85, QED 0.03
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](N)CCCN=C(N)N)C(N)=O
InChIKey: OASDKNFAGRRSIT-LZFDFFMTSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 702.86, ALogP -2.65, HBA 9, HBD 10, PSA 325.75, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)NCCCC(=O)O
InChIKey: VWSGPQWRZILIOD-CQJMVLFOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin was determined
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 644.77, ALogP 1.84, HBA 8, HBD 7, PSA 211.84, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)C(=O)NCCCC(=O)O
InChIKey: WEBBJPGIYDHVGY-CKRDVPRESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against renin was determined
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 660.77, ALogP 0.81, HBA 9, HBD 8, PSA 232.07, QED 0.1
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2cc(OC)c(OC)c(OC)c2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: XOQAUJRUGUVSMZ-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 = 1317 nM (pChEMBL 5.880000114440918)
Descriptors: MW 771.9, ALogP 5.71, HBA 14, HBD 2, PSA 186.39, QED 0.11
Compound (SMILES): CCC/C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIKey: ZUYXWXQUMWAYKH-NVNXTCNLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.46, ALogP 3.25, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CCC/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIKey: ZUYXWXQUMWAYKH-OVCLIPMQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 340.46, ALogP 3.25, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1
InChIKey: GPPXSZZXGYMBHW-QKFKETGDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.34, ALogP 2.62, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): CCn1ncc(C(C)(C)c2ccccc2)c1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: XRWNBFQERAJNQF-JNYUFQCESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 596.86, ALogP 7.16, HBA 5, HBD 1, PSA 61.6, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)[nH]c2n(CCC)c1=O
InChIKey: WMOOCJKZZKAZRT-GGTBJBEQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 384.52, ALogP 3.47, HBA 5, HBD 1, PSA 72.68, QED 0.83
Compound (SMILES): CCC(C)Oc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: MLUFWQXJVNOYHL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.4, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.8
Compound (SMILES): C=CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: DTNHNJNHCCMWKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 316.36, ALogP 1.81, HBA 7, HBD 2, PSA 105.51, QED 0.75
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(CO)c(O)c3c(c1O2)C(O)OC3=O
InChIKey: QQTKVXCQLZIJPP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.28, ALogP 1.2, HBA 10, HBD 4, PSA 159.82, QED 0.33
Compound (SMILES): COC(=O)CN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S
InChIKey: PKXAILULYYLLEY-JYOAFUTRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3 protease
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 382.38, ALogP 1.7, HBA 9, HBD 0, PSA 108.21, QED 0.25
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2ccccc2)CC1
InChIKey: AEIOWUHRHMTSSU-QTKNLHBISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration of compound to displace [125I]-MIP-1 alpha from CX3C chemokine receptor 5
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 528.74, ALogP 5.5, HBA 5, HBD 1, PSA 61.6, QED 0.38
Compound (SMILES): Cc1nc2cnccc2n1C1CCN(C(=O)c2cn(C(=O)N(C)C)c3cc(-c4ccc(F)cc4)ccc23)CC1
InChIKey: TTYPVOFHMPBXST-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 524.6, ALogP 5.51, HBA 6, HBD 0, PSA 76.26, QED 0.31
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CCC(CNC(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: YJNZRHCZFWPFOF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum membranes
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 538.52, ALogP 6.02, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): Oc1nnc(-c2ccccc2)c2nc(Cl)c(Cl)n12
InChIKey: DSTYJXBJTKLKKX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 281.1, ALogP 2.8, HBA 5, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): Oc1nnc(-c2ccncc2)c2nc(Br)c(Br)n12
InChIKey: FQMDQRALWOGLGY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.99, ALogP 2.42, HBA 6, HBD 1, PSA 76.2, QED 0.71
Compound (SMILES): CC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: LQWPXZAKPMZPOE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 559.65, ALogP 5.23, HBA 9, HBD 1, PSA 125.42, QED 0.27
Compound (SMILES): COc1cc(Br)c(O)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1OC
InChIKey: HUAOWHVSGILVDD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 449.35, ALogP 3.57, HBA 5, HBD 2, PSA 71.03, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCOc1cccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C)C(C)O)n1)C(C)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: RGFVYRFWKNIOJN-ODWAURHUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for HIV-1 protease inhibitory activity against plasmid pET9c-PR expressing HIV-1 protease.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 910.08, ALogP 0.64, HBA 13, HBD 10, PSA 321.01, QED 0.05
Compound (SMILES): COC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)C(C)O)cc2c1
InChIKey: MKBMHFUTHUGJLK-OPEHJBQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for HIV-1 protease inhibitory activity against plasmid pET9c-PR expressing HIV-1 protease.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 772.94, ALogP 3.18, HBA 11, HBD 5, PSA 207.69, QED 0.08
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCC[C@@H](N)C3)nc21
InChIKey: JXZIZOIXGMUPSK-HIFRSBDPSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(CCCCN)CC2)CC1
InChIKey: KRWNDRURHJMBDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 6.47 nM (pChEMBL 8.1899995803833)
Descriptors: MW 452.04, ALogP 2.58, HBA 6, HBD 3, PSA 96.85, QED 0.39
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=O)C(C)(C)N)CC2)CC1
InChIKey: IIJMSYLYRLRLAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 466.03, ALogP 2.1, HBA 6, HBD 3, PSA 113.92, QED 0.55
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: VKVKIDBOTDIUCJ-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 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 563.66, ALogP 2.98, HBA 10, HBD 2, PSA 158.7, QED 0.3
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)C3=O
InChIKey: QMDOSKPZTDHPNS-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.41, ALogP 2.45, HBA 4, HBD 2, PSA 91.5, QED 0.74
Compound (SMILES): O=C1CCC2(c3ccccc3)Nc3ccccc3N12
InChIKey: IIXONMQPWUMMAB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant AKR1C1 assessed as S-tetralol oxidation by micro plate fluorescence reader based assay
Measurement: IC50 = 167200 nM (pChEMBL 3.7799999713897705)
Descriptors: MW 250.3, ALogP 3.09, HBA 2, HBD 1, PSA 32.34, QED 0.84