lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1nc(N)nc2ncc(-c3ccc(OC)cc3)nc12
InChIKey: OTTKVYUOUDNDBX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.39, ALogP 2.52, HBA 7, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)c(C)c3)CC2)cc1
InChIKey: YIMXSYRPWFJSFY-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 604.81, ALogP 4.61, HBA 7, HBD 5, PSA 140.23, QED 0.17
Compound (SMILES): O=C(NCc1cc(F)ccc1F)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: QAKKTLZWZARYJA-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 604.68, ALogP 3.42, HBA 7, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): CCCCCCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: GBQZIZIIHWMRDZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.73, ALogP 7.08, HBA 4, HBD 1, PSA 63.24, QED 0.29
Compound (SMILES): CCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: ZDTPXBFTEVACLU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.62, ALogP 5.52, HBA 4, HBD 1, PSA 63.24, QED 0.5
Compound (SMILES): CC(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: FZFDZCOFXXVCFT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 484.68, ALogP 6.71, HBA 4, HBD 1, PSA 35.94, QED 0.4
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(Cl)c1
InChIKey: IOFOGLZEKKPQKF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 477.05, ALogP 6.24, HBA 4, HBD 1, PSA 35.94, QED 0.46
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(Cl)c1
InChIKey: NOEDKQODZYGAAO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 463.02, ALogP 5.85, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): COc1ccc(-c2cnc3nc(N)nc(N(Cc4ccccc4)Cc4ccccc4)c3n2)cc1OC
InChIKey: CFIFWSGTEXYFLX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.56, ALogP 4.89, HBA 8, HBD 1, PSA 99.28, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1cc(OC[C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cc(F)ccc4F)cc3)CC2)ccc1O
InChIKey: BHZXRWNFNZHPOG-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 697.78, ALogP 2.79, HBA 9, HBD 6, PSA 186.4, QED 0.14
Compound (SMILES): CCN1c2ncc(COc3ccc4[nH]ccc4c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VLBKMGQYEGOGLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 433.9, ALogP 4.94, HBA 5, HBD 1, PSA 74.35, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(CN(C)C)cc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: LYVGWVHFXOYMDJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 483.59, ALogP 3.58, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): CCN1c2ncc(COc3cccc4[nH]ccc34)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: XAOCHCDXSANPFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 433.9, ALogP 4.94, HBA 5, HBD 1, PSA 74.35, QED 0.46
Compound (SMILES): CCN1c2ncc(COc3cccc(OC)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: HCXYAWFMXOIQEC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.89, ALogP 4.47, HBA 6, HBD 0, PSA 67.79, QED 0.56
Compound (SMILES): CC(CC(N)CS)C(=O)O
InChIKey: IKZNLXWHQKRPMU-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 163.24, ALogP 0.35, HBA 3, HBD 3, PSA 63.32, QED 0.52
Compound (SMILES): CCN1c2ncc(/C=C/c3ccncc3)cc2C(=O)N(C)c2cccnc21
InChIKey: XIIIMVPYQFDGBH-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.42, ALogP 3.79, HBA 5, HBD 0, PSA 62.22, QED 0.71
Compound (SMILES): CCN1c2ncc(/C=C\c3ccccc3)cc2C(=O)N(C)c2cccnc21
InChIKey: AJCZKSKCXVCTMF-QXMHVHEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.43, ALogP 4.4, HBA 4, HBD 0, PSA 49.33, QED 0.7
Compound (SMILES): CCN1c2ncc(CCCc3ccccc3)cc2C(=O)N(C)c2cccnc21
InChIKey: WGAFGKJZQIVWFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.47, ALogP 4.4, HBA 4, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): CCCN1CCC(CNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: HWVKZUPIKDGEBA-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 395.55, ALogP 3.77, HBA 4, HBD 3, PSA 60.52, QED 0.52
Compound (SMILES): Cc1ccc2ccccc2c1OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: PKCZPKXBVIXOLU-JOHXPNBHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 428.49, ALogP 1.81, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): CC(C)N1CCC(CNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: FJBQKVZNXMHQFT-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.55, ALogP 3.77, HBA 4, HBD 3, PSA 60.52, QED 0.54
Compound (SMILES): C[C@@H](O[C@H]1CCCN[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AXRHJNPWSRJZKN-VMDGZTHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Antagonism of NK1 receptor in rat liver microsomes.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 417.39, ALogP 6.3, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): CC(=N)N1CC[C@H](C[C@H](N)C(=O)O)C1
InChIKey: VWIKYYSVWWGXTK-SFYZADRCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was evaluated for inhibitory activity against iNOS obtained from RAW 264.7 cells.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 199.25, ALogP 0.11, HBA 3, HBD 3, PSA 90.41, QED 0.44
Compound (SMILES): CCc1c(C#CP(=O)(O)C[C@@H](O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12
InChIKey: NJLBBYQJKVMMEJ-KRWDZBQOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 429.38, ALogP 3.75, HBA 4, HBD 3, PSA 99.76, QED 0.41
Compound (SMILES): NC1=NC[C@@H](C[C@H](N)C(=O)O)C1
InChIKey: HLXIFDPXSXIPCZ-WHFBIAKZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was evaluated for inhibitory activity against iNOS obtained from RAW 264.7 cells.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 171.2, ALogP -0.83, HBA 4, HBD 3, PSA 101.7, QED 0.52
Compound (SMILES): NC1=NC[C@H](C[C@H](N)C(=O)O)C1
InChIKey: HLXIFDPXSXIPCZ-UHNVWZDZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was evaluated for inhibitory activity against iNOS obtained from RAW 264.7 cells.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 171.2, ALogP -0.83, HBA 4, HBD 3, PSA 101.7, QED 0.52
Compound (SMILES): CCN(CC)CC#CCN(c1c(C)cccc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: IPNPHTJFPPPVQA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 459.57, ALogP 2.66, HBA 6, HBD 2, PSA 99.18, QED 0.34
Compound (SMILES): CCN1c2ncc(-c3cccc(OC)c3)cc2C(=O)N(C)c2cccnc21
InChIKey: MSSQVKILWUWHOS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.42, ALogP 3.9, HBA 5, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(N3CCN(C)CC3)cc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: SDPZKVFCJYXZLE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 524.64, ALogP 3.27, HBA 7, HBD 2, PSA 102.42, QED 0.34
Compound (SMILES): N=C(N)c1ccc(OCCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: WQLMTEDWPLOZEM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.5, ALogP 3.65, HBA 5, HBD 5, PSA 146.88, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1c(Cl)cc(Cl)c2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NCLFPGSWIDLTSV-ASCMOBCVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 483.35, ALogP 2.81, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(Cl)c2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: QLHHECDAKBHQND-ASCMOBCVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 448.9, ALogP 2.15, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12
InChIKey: XXQCRRRNRLLOKC-UYHNVOLQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 444.48, ALogP 1.51, HBA 7, HBD 3, PSA 123.19, QED 0.5
Compound (SMILES): CCCCCCN1CCC(CNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: DZVZIRACKZBQCA-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 437.63, ALogP 4.94, HBA 4, HBD 3, PSA 60.52, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4oc5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ZHVWWEYETMPAMX-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity at Opioid receptor delta 1 in guinea pig brain membranes
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 415.49, ALogP 3.84, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): CCC(=O)c1cc2ccc(C(=N)N)cc2[nH]1
InChIKey: MUIPXQPVWYRDNF-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition constant against human plasminogen
Measurement: Ki = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 215.26, ALogP 2.04, HBA 2, HBD 3, PSA 82.73, QED 0.42
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3ccc(O)c(O)c3CC[C@H]21
InChIKey: GFOJCADGVHYVJC-NVXWUHKLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Effective concentration was determined for the adenylate cyclase activity in rat striatal tissue as a measure of Dopamine receptor D1 functional activity
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 2.99, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): C=CCN1Cc2ccccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: CHSUQZGEQRDJHM-YLJYHZDGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Effective concentration was determined for the adenylate cyclase activity in rat striatal tissue as a measure of Dopamine receptor D1 functional activity
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.39, ALogP 3.55, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: LRJYSUQXFXGBMT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 323.44, ALogP 2.23, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccccc1Cl
InChIKey: GZQSWSWOHRVDEP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.9, ALogP 4.02, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1)Cc1ccccc1
InChIKey: ZBLLEFQVHGEIDU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 447.6, ALogP 4.11, HBA 4, HBD 2, PSA 53.6, QED 0.36
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1ccc(Cl)c(Cl)c1)Cc1ccccc1
InChIKey: XRBNRPQFWXMTTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 440.4, ALogP 3.75, HBA 4, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2cccnc21
InChIKey: GPYMFXQBCZGSRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.44, ALogP 4.01, HBA 4, HBD 0, PSA 49.33, QED 0.71
Compound (SMILES): CCN1c2ncc(Cc3ccccc3)cc2C(=O)N(C)c2cccnc21
InChIKey: VSEYNHJGEGEYBA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 344.42, ALogP 3.82, HBA 4, HBD 0, PSA 49.33, QED 0.72
Compound (SMILES): N=C(N)c1cccc(Cn2ccc3cc(C(=N)N)ccc32)c1
InChIKey: BVRKNAFHDTVNOI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition constant against human plasminogen
Measurement: Ki = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 291.36, ALogP 2.26, HBA 3, HBD 4, PSA 104.67, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CCSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NERMQYMDDXNPRD-GVLQVIKUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 444.55, ALogP 2.6, HBA 6, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: AEXPADQHSRNWGZ-ZLTNKZLJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 454.52, ALogP 1.94, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1Cc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YMYGKHWZVMKILN-QGGGIAGFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 454.52, ALogP 1.94, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LHQCOKQWWLEOQS-ZRENRBBTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 440.5, ALogP 2.01, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: HRVAWGMMOAKYTG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 456.55, ALogP 4.43, HBA 5, HBD 5, PSA 146.88, QED 0.13
Compound (SMILES): CCn1ccc2cc(C(=N)N)ccc21
InChIKey: XTVLYGCXMPDWGW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition constant against bovine thrombin
Measurement: Ki = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 187.25, ALogP 1.95, HBA 2, HBD 2, PSA 54.8, QED 0.55
Compound (SMILES): Cn1ccc2cc(C(=N)N)ccc21
InChIKey: WYRBSQXVDKVTEQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition constant against bovine thrombin
Measurement: Ki = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 173.22, ALogP 1.46, HBA 2, HBD 2, PSA 54.8, QED 0.5
Compound (SMILES): CN(O)C(=O)c1ccc(CCCCc2ccccc2)cc1
InChIKey: BNUQGFGWOKQQNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase HETE (5-hydroperoxyeicosatetraenoic acid) in RBL-1 macrophage, a cell-free enzyme assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 283.37, ALogP 3.71, HBA 2, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): O=C1/C(=C\c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WXOUFNFMPVMGFZ-XEGDMQTMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.52, ALogP 3.22, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): CC(C)n1c(CCP(=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: IIMSXNXPALOVBL-SFHVURJKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 447.44, ALogP 4.68, HBA 4, HBD 3, PSA 99.76, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc(F)c(C)c2)c(C#CP(=O)(O)C[C@@H](O)CC(=O)O)c(C(C)C)c1
InChIKey: BTPMHWXFDNQTPP-SFHVURJKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 432.43, ALogP 4.65, HBA 3, HBD 3, PSA 94.83, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc(F)c(C)c2)c(CCP(=O)(O)C[C@@H](O)CC(=O)O)c(C(C)C)c1
InChIKey: IZGDXVLRMHXOJV-SFHVURJKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 436.46, ALogP 4.88, HBA 3, HBD 3, PSA 94.83, QED 0.49
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCc3ccccc3C2)CC1
InChIKey: MGIADQYKMHMDKW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 346.47, ALogP 3.6, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): N=C(N)c1ccc(OCCCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: PIEICFYJERYGJK-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition constant against human plasminogen
Measurement: Ki = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 442.52, ALogP 4.04, HBA 5, HBD 5, PSA 146.88, QED 0.14
Compound (SMILES): N=C(N)c1ccc2c(C=O)c[nH]c2c1
InChIKey: ARAFMVRTTSKQMV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition constant against human plasminogen
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 187.2, ALogP 1.26, HBA 2, HBD 3, PSA 82.73, QED 0.38
Compound (SMILES): [N-]=[N+]=Nc1ccc(CCCC(=O)NCC(=O)NCC2C3CCC(O3)C2C/C=C\CCCC(=O)NNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)cc1
InChIKey: MGADDWPVPKVHIX-NCEYUJBYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human platelet TXA2 receptors as ability to displace binding [3H]SQ-29,548
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 737.93, ALogP 3.97, HBA 8, HBD 6, PSA 215.52, QED 0.02
Compound (SMILES): CCc1ccccc1NC(=O)CCN1CCN(Cc2ccccc2)CC1
InChIKey: SOMANSAYQLKRSG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 351.49, ALogP 3.4, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(CC2CCCCC2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: KTPKHKSKUKHWCS-KDVKGMEDSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.61, ALogP 5.57, HBA 4, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): COc1ccc2[nH]cc(C3=CCCN(C)C3)c2c1
InChIKey: ISHNBMGHXDIRTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 242.32, ALogP 2.9, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CN1CCC=C(c2c[nH]c3ccc(Br)cc23)C1
InChIKey: RMSARLSHTAKJRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 291.19, ALogP 3.65, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CN1CCC=C(c2c[nH]c3ccccc23)C1
InChIKey: FGDPQFSPGVCDJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 212.3, ALogP 2.89, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(C3=CCCNC3)c2c1
InChIKey: WBJMGSVSSCEGFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 228.29, ALogP 2.55, HBA 2, HBD 2, PSA 37.05, QED 0.83
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(-c2cccnc2)c1
InChIKey: DFYRHGJYRCVNFA-CCFHIKDMSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 525.65, ALogP 6.06, HBA 7, HBD 1, PSA 84.25, QED 0.26
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIKey: MEIJADBULOETOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.36, ALogP 4.03, HBA 7, HBD 3, PSA 82.54, QED 0.45
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)cc1
InChIKey: WVTQEDQHWYJROA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.91, ALogP 3.92, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)cc2)C2CCN1CC2
InChIKey: CCTGNVBNHKJUGD-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 261.37, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccccc1F
InChIKey: MQSSJGZUEXNJCQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 341.43, ALogP 2.97, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccccc1Cl
InChIKey: OOLOFTZLKCACCI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 357.88, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: ZLVPRFDTUNVSKD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 322.45, ALogP 3.37, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: KQVCYNWOQKXISA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 326.48, ALogP 4.15, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cc1cc(C)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(c2ccc(F)cc2)C2CCCCC2)c1.[Na+]
InChIKey: YZYBAVUBPOXCDW-GXEQRCSZSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 458.57, ALogP 5.12, HBA 4, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): CC(=O)Nc1oc(-c2cncc(-c3ccccc3)c2)nc1-c1ccccc1
InChIKey: DZCYFVPWGUECSY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.4, ALogP 5.03, HBA 4, HBD 1, PSA 68.02, QED 0.56
Compound (SMILES): O=C([O-])C[C@H](O)CC(O)COc1c(Cl)cc(Cl)cc1C(F)=C1CCCCC1.[Na+]
InChIKey: SSMVMHMGNRGFES-JRLNIEDVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 421.29, ALogP 4.6, HBA 4, HBD 3, PSA 86.99, QED 0.57
Compound (SMILES): CCC(C)(C)C(=O)NC(c1cc(C)cc(C)c1OCC(O)C[C@@H](O)CC(=O)[O-])C1CCCCC1.[Na+]
InChIKey: AQFUFQRJIQZXNM-GWSRXMIWSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 477.64, ALogP 4.44, HBA 5, HBD 4, PSA 116.09, QED 0.35
Compound (SMILES): CCCc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: VZTHIVFIPCEWJI-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 269.31, ALogP 2.75, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): NCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
InChIKey: BRHVTNIXPRLEBL-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 256.27, ALogP 1.26, HBA 6, HBD 4, PSA 112.74, QED 0.56
Compound (SMILES): c1ccc(-c2ccc(C3CN4CCC3CC4)cc2)cc1
InChIKey: ONKAPNPOBBUQAF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 263.38, ALogP 4.16, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(CCN1CCC(Cc2ccccc2)CC1)Nc1ccccc1Cl
InChIKey: XFBLWWYGVKPLIZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 356.9, ALogP 4.62, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C([O-])C[C@H](O)CC(O)COc1c(CCCOc2ccc(F)cc2)cccc1C1CCCC1.[Na+]
InChIKey: SYDPGUUJOBAKME-PFYABRPLSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.54, ALogP 4.46, HBA 5, HBD 3, PSA 96.22, QED 0.38
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
InChIKey: AANGHTIVIZOGHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.45, ALogP 3.4, HBA 7, HBD 3, PSA 82.54, QED 0.51
Compound (SMILES): CC(=O)Nc1oc(-c2cc3ccccc3cc2O)nc1-c1ccccc1
InChIKey: RLYVBHARZJDPAR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.37, ALogP 4.83, HBA 4, HBD 2, PSA 75.36, QED 0.56
Compound (SMILES): NC(CS)CCCCC(=O)O
InChIKey: BNHMPHAWYKRSIF-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 177.27, ALogP 0.89, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): CC(=O)Nc1oc(-c2cncc(-c3cccc(F)c3)c2)nc1-c1ccccc1
InChIKey: FXRYQZIMCVOCEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 373.39, ALogP 5.17, HBA 4, HBD 1, PSA 68.02, QED 0.54
Compound (SMILES): CCCCCCCC[C@H](N[C@@H](CC)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O
InChIKey: MMGCSVIXPMTZFM-ACRUOGEOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity on Angiotensin I converting enzyme (ACE) obtained from pig renal cortex and hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 475.59, ALogP 3.48, HBA 5, HBD 3, PSA 127.25, QED 0.33
Compound (SMILES): COC1(c2ccc(-c3ccccc3)cc2)CN2CCC1CC2
InChIKey: MLPWEWCMSUPROQ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 293.41, ALogP 3.92, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): N=C(N)c1ccc(Cn2ccc3cc(C(=N)N)ccc32)c(Cl)c1
InChIKey: NIECXAJNKYWDMS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 325.8, ALogP 2.91, HBA 3, HBD 4, PSA 104.67, QED 0.44
Compound (SMILES): CN(C)CCCN1CCC2(CCC(C(C)(C)C)CC2)CC1
InChIKey: LZRGRPBCRMPSBY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.53, ALogP 4.26, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCC(C)(C)OC(=O)C(c1cc(C)cc(C)c1OCC(O)C[C@@H](O)CC(=O)[O-])C1CCCCC1.[Na+]
InChIKey: WSBXQBZKJSOTQK-GWSRXMIWSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 478.63, ALogP 4.66, HBA 6, HBD 3, PSA 113.29, QED 0.37
Compound (SMILES): CCc1ccccc1NC(=O)CCN1CCC(Cc2ccccc2)CC1
InChIKey: PGUJYTCXPVJDRD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 350.51, ALogP 4.53, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C([O-])C[C@H](O)CC(O)COc1cc(OCc2ccc(F)cc2)c(Cl)cc1Cl.[Na+]
InChIKey: XTWXMOOCXASKOX-JRLNIEDVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.26, ALogP 3.68, HBA 5, HBD 3, PSA 96.22, QED 0.53
Compound (SMILES): O=C([O-])C[C@H](O)CC(O)COc1c(Cl)cc(Cl)cc1-c1ccccc1.[Na+]
InChIKey: WKQOWKQGXOZWLF-JRLNIEDVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.24, ALogP 3.63, HBA 4, HBD 3, PSA 86.99, QED 0.65
Compound (SMILES): O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccccc1I
InChIKey: OHSGGKPQDGFXBB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 449.34, ALogP 2.84, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CCCn1c(=O)c2c(nnn2C2CCCCC2)n(CCC)c1=O
InChIKey: HBMUACFYFTVHNS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.41, ALogP 2.08, HBA 7, HBD 0, PSA 74.71, QED 0.85
Compound (SMILES): Cc1cnc(Nc2ccc(OCC(O)CN(C)C)cc2)nc1Nc1ccccc1
InChIKey: RDLYLDRPPNVESE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.49, ALogP 3.57, HBA 7, HBD 3, PSA 82.54, QED 0.51
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)COc4ccc(C(C)(C)O)cc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: SBQPQSBIPUQYGR-QLGJRHCTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR receptor
Measurement: Kd = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 480.69, ALogP 6.07, HBA 4, HBD 3, PSA 69.92, QED 0.46
Compound (SMILES): CCN1c2ncc(CCC(=O)OC)cc2C(=O)N(C)c2cccnc21
InChIKey: SDDYKNWIADDTLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.38, ALogP 2.33, HBA 6, HBD 0, PSA 75.63, QED 0.8
Compound (SMILES): N=C(N)c1ccc(Cn2ccc3cc(C(=N)N)ccc32)cc1
InChIKey: PROZWKOUXGGBFS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition constant against human plasminogen
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 291.36, ALogP 2.26, HBA 3, HBD 4, PSA 104.67, QED 0.44
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccccc1[N+](=O)[O-]
InChIKey: LUKLOWUCWSGLSN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 368.44, ALogP 2.74, HBA 5, HBD 1, PSA 78.72, QED 0.6
Compound (SMILES): CCN1c2ncc(CCC(N)=O)cc2C(=O)N(C)c2cccnc21
InChIKey: NRNIFZBRIWLZHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 325.37, ALogP 1.64, HBA 5, HBD 1, PSA 92.42, QED 0.92
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccccc1
InChIKey: KXFOPHOCMIOFOB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 2167 nM (pChEMBL 5.659999847412109)
Descriptors: MW 323.44, ALogP 2.83, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: IFUDRLSXETXJHT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 5.64 nM (pChEMBL 8.25)
Descriptors: MW 352.52, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCCc3ccccc32)CC1
InChIKey: VCXYFBSSIJRBFS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 346.47, ALogP 4.12, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C(N)=O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CVKUHCDBBJWDLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.9, ALogP 3.16, HBA 6, HBD 1, PSA 105.31, QED 0.62
Compound (SMILES): Oc1cccc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: QNVSXXGDAPORNA-SNAWJCMRSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Tested in vitro for the inhibition of protein-tyrosine kinase p56lck using angiotensin I (1.2 mM) and [gamma-32P]-ATP (50 pM)
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): C(=C/c1cccc(OCc2ccccc2)c1)\c1ccc(OCc2ccccc2)cc1
InChIKey: DSJPBAWEEGTDBG-CCEZHUSRSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Tested in vitro for the inhibition of protein-tyrosine kinase p56lck using angiotensin I (1.2 mM) and [gamma-32P]-ATP (50 pM)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 392.5, ALogP 7.02, HBA 2, HBD 0, PSA 18.46, QED 0.3
Compound (SMILES): COC(=O)c1ccc2[nH]cc(C3=CCCN(C)C3)c2c1
InChIKey: FDVQREUYSILIPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 270.33, ALogP 2.67, HBA 3, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): CC(=O)N(CCOc1cccc2ccccc12)CCc1ccc(NS(C)(=O)=O)cc1
InChIKey: NSXHCQYUSBIMAJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 426.54, ALogP 3.68, HBA 4, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: NZLNOHAQQIEZHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR gamma chimera
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 649.55, ALogP 8.19, HBA 3, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): CC(C)(Oc1cccc(CCCN(C(=O)c2ccc(C(F)(F)F)c(C(F)(F)F)c2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
InChIKey: XMGJEASDMJAFLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR gamma chimera
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 661.6, ALogP 8.17, HBA 6, HBD 1, PSA 105.76, QED 0.16
Compound (SMILES): CC(C)(Oc1cccc(CCCN(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)C(=O)COc2ccc(Cl)c(Cl)c2)c1)C(=O)O
InChIKey: HZHNVQAONNDZTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR gamma chimera
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 666.44, ALogP 8.31, HBA 4, HBD 1, PSA 76.07, QED 0.2
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(N(CCCC(F)(F)F)c3cc(Cl)ccc3Cl)n2)cc1
InChIKey: HQGMRHNRHQZULO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 558.43, ALogP 6.31, HBA 7, HBD 2, PSA 73.75, QED 0.27
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(N(Cc3ccccc3)c3cc(Cl)ccc3Cl)n2)cc1
InChIKey: QTWWPQCPRVZKCB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 538.48, ALogP 6.17, HBA 7, HBD 2, PSA 73.75, QED 0.24
Compound (SMILES): N=C(N)c1ccc2c(C(=O)c3ccccc3)c[nH]c2c1
InChIKey: FBPHAUFMIPKQEK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 2.68, HBA 2, HBD 3, PSA 82.73, QED 0.39
Compound (SMILES): CCN1c2ncc(CCC#N)cc2C(=O)N(C)c2cccnc21
InChIKey: VBJZVMYVUMEGLS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 307.36, ALogP 2.68, HBA 5, HBD 0, PSA 73.12, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc(-c2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LAWFAGGDPUZLKP-ZRENRBBTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.5, ALogP 2.01, HBA 6, HBD 3, PSA 113.96, QED 0.51