lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)c1ccccc1OCC1=NCCN1
InChIKey: RQXPJRXQQKFJSK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.35, ALogP 1.55, HBA 4, HBD 1, PSA 53.93, QED 0.86
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
InChIKey: JAUOIFJMECXRGI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.83, ALogP 4.02, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Cc1nc(Cl)c(-c2ccc(F)cc2)n1-c1ccc(S(C)(=O)=O)cc1
InChIKey: QYZKVFYBYMIQMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.83, ALogP 4.04, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CCn1c2ccccc2c2nnc(N)c(-c3ccc(C(C)C)cc3)c21
InChIKey: UHLCKMZBVHYPJK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A from rat liver mitochondria
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.44, ALogP 4.98, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: IKKRFZWQNJAIGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.94, ALogP 4.44, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): CCn1c2ccccc2c2nnc(N)c(-c3ccccc3)c21
InChIKey: KOMPIQYPXFYNRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B from rat liver mitochondria
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 288.35, ALogP 3.85, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(N)cc2)cc1
InChIKey: LMZDRYRJZROMAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.83, ALogP 3.18, HBA 5, HBD 1, PSA 77.98, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: VJKGHEGTUBBEFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.93, ALogP 3.39, HBA 6, HBD 0, PSA 86.1, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccc2S)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: MXQKEJBEBISBEI-SRRKGKDSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for the inhibition of HIV protease
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 644.88, ALogP 3.76, HBA 7, HBD 5, PSA 105.14, QED 0.2
Compound (SMILES): CC(=O)OC1=C(c2ccc(Cl)cc2)Sc2ccccc2-n2cccc21
InChIKey: QPLIUHBKNKNSRD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity constant for peripheral (mitochondrial) Benzodiazepine receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.86, ALogP 5.63, HBA 4, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): c1ccc(N2CCCCC2)c(NCC2=NCCN2)c1
InChIKey: GHCVLCQQNTYWFS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 258.37, ALogP 2.09, HBA 4, HBD 2, PSA 39.66, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccccc1OCc1c[nH]cn1
InChIKey: ATKNWVZEWKNQHH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 2.47, HBA 3, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(CC(N)=O)C(=O)NCc1cccc(N)c1
InChIKey: LYVDOPZAZLWTSE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 393.44, ALogP -0.59, HBA 6, HBD 6, PSA 176.64, QED 0.13
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](CC(F)F)C(=O)C(=O)O
InChIKey: VNHWCJGVVCSWFF-UMVBOHGHSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 479.52, ALogP 1.86, HBA 6, HBD 4, PSA 150.9, QED 0.31
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CTGJSFUSBYTRFF-NXUCNJKMSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 820.95, ALogP -3.2, HBA 10, HBD 10, PSA 356.4, QED 0.03
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(Cl)nc(Cl)c2-c2ccc(F)cc2)cc1
InChIKey: MTRLSYDWHIABRI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.25, ALogP 4.39, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FYJQUIIDEBFBFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.86, ALogP 3.55, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(C)(C)C)=C(O)O1
InChIKey: DNBXWLQLYIKUPU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 577.75, ALogP 6.53, HBA 7, HBD 3, PSA 131.61, QED 0.25
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(C)(C)C)=C(O)O1
InChIKey: NEWRECHCXPLPKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 630.73, ALogP 7.96, HBA 6, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)=C(O)O1
InChIKey: PVJUYCWYBBHZNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 549.69, ALogP 5.65, HBA 7, HBD 2, PSA 110.52, QED 0.32
Compound (SMILES): COC(=O)c1cccc(CCNC(=O)C(CS)NC(=O)[C@H](CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)OCC(C)C)c1
InChIKey: KGZMFNFXYFUTEC-KOENEWCDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 624.76, ALogP 1.69, HBA 9, HBD 6, PSA 189.23, QED 0.1
Compound (SMILES): CCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: MSLYBTUYFAYWQS-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.59, ALogP 3.15, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: WJDCRUSBRSNMME-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 467.57, ALogP 2.76, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(-c3ccc(F)cc3)cnc2Cl)cc1
InChIKey: JZLUVOZEPTWSOZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.8, ALogP 3.74, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): COC(=O)c1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)C(CC(C)C)C(=O)NO)cc1
InChIKey: MNSIUKHRGJOOFL-WCSIJFPASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 497.59, ALogP 2.42, HBA 6, HBD 4, PSA 133.83, QED 0.15
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Sc2ccc(C)cc2-n2cccc21
InChIKey: AAHGDCOQBZOQPP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 347.44, ALogP 5.28, HBA 4, HBD 0, PSA 31.23, QED 0.59
Compound (SMILES): N#C/C(=C\c1cccs1)c1nc2ccccc2[nH]1
InChIKey: MDVSLHGZTWHJMW-CSKARUKUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.31, ALogP 3.69, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): Cc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)s1
InChIKey: JTYKDXRADVCINF-DHZHZOJOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.34, ALogP 4, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCCc1ccc(O)cc1
InChIKey: JUFXBRBJBRYADB-KEKNWZKVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 455.56, ALogP 2.34, HBA 5, HBD 5, PSA 127.76, QED 0.19
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: LYADDPSIOZXGRK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.5, ALogP 2.2, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HXBBAHFTXYKHGX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.55, ALogP 3.19, HBA 6, HBD 2, PSA 110.8, QED 0.37
Compound (SMILES): Cc1nc(Cl)n(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: NAUBUHLGUBYXRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.83, ALogP 4.04, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OLADVLSBDMEFSV-KXEQMSFWSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1097.29
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(CO)nc(Cl)c2-c2ccc(F)cc2)cc1
InChIKey: IPGSGLPYAZCNFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.83, ALogP 3.23, HBA 5, HBD 1, PSA 72.19, QED 0.75
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1cc(Br)c(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc1-2
InChIKey: JCQWNPYZQPAFKA-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of purified human thymidylate synthase isolated from an Escherichia coli harboring thy A gene cloned from SV40 transformed human fibroblast cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 620.44, ALogP 2.14, HBA 9, HBD 6, PSA 221.9, QED 0.2
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(C)c1ccccc1
InChIKey: BALDEWOSOSUCAN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 495.62, ALogP 3.71, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(N)=O
InChIKey: JKZCALXNJCQERK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 439.51, ALogP 2.11, HBA 5, HBD 3, PSA 127.59, QED 0.46
Compound (SMILES): CC(C)Oc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HIEPWEWYJKUHPQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.89, ALogP 4.38, HBA 5, HBD 0, PSA 61.19, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2cccc(Cl)c2)CCN1CCCn1nc2ccccn2c1=O
InChIKey: ORJUEHXQOBCAKN-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for it's binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 385.9, ALogP 2.75, HBA 6, HBD 0, PSA 45.78, QED 0.68
Compound (SMILES): Cc1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)C(CC(C)C)C(=O)NO)cc1
InChIKey: DRHDCVWPJRCUCJ-WCSIJFPASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453.58, ALogP 2.94, HBA 4, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(CF)n2-c2ccc(F)cc2)cc1
InChIKey: CGXGNSVMEYJCDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.37, ALogP 3.55, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(CO)n2-c2ccc(F)cc2)cc1
InChIKey: IEANRBNTTHPEKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 2.57, HBA 5, HBD 1, PSA 72.19, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cccc(F)c2)cc1
InChIKey: INMJJMYWGAGFLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.8, ALogP 3.74, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(Cl)nc(Cl)n2-c2ccc(F)cc2)cc1
InChIKey: JPDURFQHFGMZJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.25, ALogP 4.39, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(Br)ncn2-c2ccc(F)cc2)cc1
InChIKey: SYKPKJIVDGIXBJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.25, ALogP 3.84, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)OCc1ccccc1
InChIKey: RICWCUBNTCWPPW-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.62, ALogP 4.37, HBA 6, HBD 2, PSA 110.8, QED 0.25
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCCc1ccccc1
InChIKey: NDHXUSGFCSYNLZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 509.65, ALogP 3.93, HBA 5, HBD 3, PSA 113.6, QED 0.25
Compound (SMILES): CN1C(=O)c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C1=O
InChIKey: URLWTPJXRLXCMF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 501.5, ALogP 1.63, HBA 8, HBD 5, PSA 148.25, QED 0.23
Compound (SMILES): CC(C)COC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CS)C(=O)NCCc1ccc(C(=O)O)cc1Cl
InChIKey: BMZCNNDNFOPBLI-ORFBVSJDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 645.17, ALogP 2.26, HBA 8, HBD 7, PSA 200.23, QED 0.12
Compound (SMILES): CC(C)COC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CS)C(=O)NCCc1ccc(C(=O)O)cc1
InChIKey: OHCVWGFALBQESO-ORFBVSJDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 610.73, ALogP 1.6, HBA 8, HBD 7, PSA 200.23, QED 0.12
Compound (SMILES): O=c1[nH]c(=O)n(C/C=C/c2cc(OCc3ccc(Cl)cc3)cc(OCc3ccc(Cl)cc3)c2)o1
InChIKey: XJUOMZRSEAYNFF-OWOJBTEDSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro concentration required for inhibition of tissue type plasminogen activator by plasminogen activator inhibitor-1 at concentration 25 um
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 499.35, ALogP 5.31, HBA 6, HBD 1, PSA 86.46, QED 0.34
Compound (SMILES): O=c1[nH]c(=O)n(C/C=C/c2cc(OCc3ccc(C(F)(F)F)cc3)cc(OCc3ccc(C(F)(F)F)cc3)c2)o1
InChIKey: FZZIBOOHFPOKRX-OWOJBTEDSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro concentration required for inhibition of tissue type plasminogen activator by plasminogen activator inhibitor-1 at concentration 25 um
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 566.45, ALogP 6.04, HBA 6, HBD 1, PSA 86.46, QED 0.25
Compound (SMILES): CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: VLXSCTINYKDTKR-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 324.86, ALogP 4.36, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MNRITTZGGLPDBP-JZMDUVNLSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 934.11, ALogP -2.67, HBA 11, HBD 11, PSA 385.5, QED 0.02
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: PRVNMMSXHWFZAQ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 557.69, ALogP 4.74, HBA 5, HBD 3, PSA 113.6, QED 0.25
Compound (SMILES): CCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: YCUNEQYBXNSSJK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.89, ALogP 4.67, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): O=C(NNC(=O)c1ccccc1)c1ccccc1
InChIKey: GRRIYLZJLGTQJX-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 240.26, ALogP 1.76, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CN(CCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FPQAOWGFSPHQGL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 472.99, ALogP 4.21, HBA 4, HBD 1, PSA 87.57, QED 0.48
Compound (SMILES): CCCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: LNKJMMRGHGXRAK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 383.92, ALogP 3.87, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: MDWHLRMTUWPUOP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.9, ALogP 3.48, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): Cc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: XWILVGNOWIKYOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.38, ALogP 3.39, HBA 4, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Br)n2-c2ccc(F)cc2)cc1
InChIKey: POLQBDHDUMYFFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.25, ALogP 3.84, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CCC(C1=C(O)OC(CCC2CC2)(CCC2CC2)CC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: JXMMIWDWHVCNTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 527.69, ALogP 5.59, HBA 7, HBD 2, PSA 110.52, QED 0.37
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2ccccc2-c2ccccc2)c1
InChIKey: LSBARDSJIYHAAO-NBVRZTHBSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro concentration required for inhibition of tissue type plasminogen activator by plasminogen activator inhibitor-1 at concentration 25 um
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 414.46, ALogP 4.48, HBA 5, HBD 1, PSA 77.23, QED 0.48
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NIPZTEUMXAUJAG-KNOXWWKRSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 673.78, ALogP -3.93, HBA 9, HBD 9, PSA 327.3, QED 0.04
Compound (SMILES): Nc1nc(O)c2ncn(Cc3cccc(CSCP(=O)(O)O)c3)c2n1
InChIKey: FOFBSKVVLYSISQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of purine nucleoside phosphorylase of human erythrocytes in xanthine oxidase-coupled assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 381.35, ALogP 1.53, HBA 8, HBD 4, PSA 147.38, QED 0.47
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CTGJSFUSBYTRFF-WPMUBMLPSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 820.95, ALogP -3.2, HBA 10, HBD 10, PSA 356.4, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XRSZMKWRTLMGPK-AQJXLSMYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1097.29
Compound (SMILES): O=CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: QGLIUOLEDZMNSF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 338.84, ALogP 3.89, HBA 2, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): O=C[C@@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)O
InChIKey: SUKMDWJCBDXPIA-LLVKDONJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity against Caspase-3
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.37, ALogP -1.26, HBA 9, HBD 5, PSA 212.95, QED 0.23
Compound (SMILES): C[C@H](COc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CRNZBMDVSSPQJI-DPHITLOKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 435.87, ALogP 0.97, HBA 10, HBD 4, PSA 134.78, QED 0.4
Compound (SMILES): COc1nccnc1C1CN2CCC1CC2
InChIKey: OEYQDJCWRCJOFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 219.29, ALogP 1.29, HBA 4, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccc(O)nc2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: OVMOWLWODHONQF-WEAPTXNRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 590.66, ALogP -1.7, HBA 9, HBD 8, PSA 239.93, QED 0.1
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: VXYFKTJCQBMOEF-WEAPTXNRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 589.68, ALogP -1.62, HBA 9, HBD 7, PSA 232.59, QED 0.08
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccccc2)cc(Cn2ccnc2)c1
InChIKey: DOUQUVSMHBZKHU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.5, ALogP 2.47, HBA 5, HBD 2, PSA 101.29, QED 0.53
Compound (SMILES): O=C(O)CCc1cc(CCS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIKey: HOJVQVXWXVDWQZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 409.51, ALogP 3.71, HBA 4, HBD 1, PSA 84.33, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1
InChIKey: QSVUPNAXKJMPOA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.55, ALogP 2.41, HBA 4, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): CN1C2CCC1C(c1nnc(-c3ccccc3)o1)C(c1ccc(Cl)cc1)C2
InChIKey: BTMJKIPIYJYOOV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter was determined using DA[3H]WIN-35428 as radioligand
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: HOSBXUPDQKHHFQ-UGNXYXNMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.81, ALogP 2.67, HBA 7, HBD 7, PSA 191.08, QED 0.14
Compound (SMILES): O=[N+]([O-])c1cccc(I)c1
InChIKey: CBYAZOKPJYBCHE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.01, ALogP 2.2, HBA 2, HBD 0, PSA 43.14, QED 0.43
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNCc4cc(O)nc(O)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: WMOPKFGSRKWBOI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 574.77, ALogP 6.06, HBA 7, HBD 4, PSA 120.51, QED 0.25
Compound (SMILES): CCCCCSc1nccnc1C1CN2CCC1CC2
InChIKey: WAXGMOGKCYAQRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 291.46, ALogP 3.57, HBA 4, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Cl)n2-c2ccc(F)cc2)cc1
InChIKey: ZGZOFFQVDKSXOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.8, ALogP 3.74, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncn2-c2ccc(F)cc2)cc1
InChIKey: UYTYTRWOINBBQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.08, HBA 4, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(Cl)ncn2-c2ccc(F)cc2)cc1
InChIKey: DVQNFVNASDKKFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.8, ALogP 3.74, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(C(=O)c3ccccc3)n2-c2ccc(F)cc2)cc1
InChIKey: PFDLSVYYAZJPGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 4.31, HBA 5, HBD 0, PSA 69.03, QED 0.45
Compound (SMILES): CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1
InChIKey: YSUBLPUJDOWYDP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in dog ventricular myocytes
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 371.38, ALogP 5.32, HBA 4, HBD 1, PSA 53.71, QED 0.57
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(C)(C)C)=C(O)O1
InChIKey: WINAHSUXHFABLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 607.73, ALogP 6.85, HBA 8, HBD 2, PSA 148.73, QED 0.18
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCc1ccccc1
InChIKey: SFXFJMNNVMLAHN-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 495.62, ALogP 3.54, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NIPZTEUMXAUJAG-YFNVTMOMSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 673.78, ALogP -3.93, HBA 9, HBD 9, PSA 327.3, QED 0.04
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: QDIFXVWJRNFSAW-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 481.59, ALogP 3.15, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): CCCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: DJUHRAPXNFPKDW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 380.92, ALogP 5.06, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): Nc1nc(O)c2ncn(Cc3cccc(/C=C/CP(=O)(O)O)c3)c2n1
InChIKey: VZDYGMKUGAQYGY-GORDUTHDSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of purine nucleoside phosphorylase of human erythrocytes in xanthine oxidase-coupled assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 361.3, ALogP 1.35, HBA 7, HBD 4, PSA 147.38, QED 0.5
Compound (SMILES): C[C@@H](COc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CRNZBMDVSSPQJI-QHOAOGIMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.87, ALogP 0.97, HBA 10, HBD 4, PSA 134.78, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(-c3ccc(F)cc3)cnc2CO)cc1
InChIKey: AJVZIZVRJUQYSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 2.57, HBA 5, HBD 1, PSA 72.19, QED 0.79
Compound (SMILES): CC(=O)OCC1OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: APBWYWHXIZTNSS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 669.64, ALogP 3.91, HBA 12, HBD 1, PSA 172.53, QED 0.16
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)N2CCCCC2)cc(Cc2cccnc2)c1
InChIKey: YFYJSJBIRHAOGC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 431.56, ALogP 2.55, HBA 4, HBD 2, PSA 99.6, QED 0.6
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)N2CCCC2)cc(Cc2cccnc2)c1
InChIKey: BSTJPYNZDQCBNL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 417.53, ALogP 2.16, HBA 4, HBD 2, PSA 99.6, QED 0.62
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)C2CCCCC2)cc(Cc2cccnc2)c1
InChIKey: AEZWAALFFBECGR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 430.57, ALogP 3.48, HBA 4, HBD 2, PSA 96.36, QED 0.6
Compound (SMILES): Nc1cccc(Cl)c1
InChIKey: PNPCRKVUWYDDST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 127.57, ALogP 1.92, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): O=C(O)CCn1cc(Cn2ccnc2)c2ccc(C(F)(F)F)cc21
InChIKey: FCRJDZGYFRUGDG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 337.3, ALogP 3.38, HBA 4, HBD 1, PSA 60.05, QED 0.78
Compound (SMILES): CN(C)c1ccc2c(c1)c(Cn1ccnc1)cn2CCC(=O)O
InChIKey: JRDLUHISHSIQHY-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 312.37, ALogP 2.43, HBA 5, HBD 1, PSA 63.29, QED 0.76
Compound (SMILES): CCCCCCSc1nccnc1C1CN2CCC1CC2
InChIKey: SKDLQXRLZCZVIX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 305.49, ALogP 3.96, HBA 4, HBD 0, PSA 29.02, QED 0.56
Compound (SMILES): CCCCSc1nccnc1C1CN2CCC1CC2
InChIKey: XUTVZEFLAKJGLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 277.44, ALogP 3.18, HBA 4, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): CCCCCCCOc1nccnc1C1CN2CCC1CC2
InChIKey: FTWYARWUDHSOHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 303.45, ALogP 3.64, HBA 4, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): CC1CC(NCCCCc2ccccc2)C(O)C(O)C1O
InChIKey: JAASDXALHMJLBB-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-Fucosidase in bovine kidney
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 293.41, ALogP 1.09, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CC(C)COC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CS)C(=O)NCCc1cccc(C(=O)O)c1
InChIKey: YZDIZFNWRGPEQP-ORFBVSJDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 610.73, ALogP 1.6, HBA 8, HBD 7, PSA 200.23, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1
InChIKey: WNQVKQXJPZWMHG-AKQSQHNNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 566.72, ALogP 2.05, HBA 7, HBD 6, PSA 162.93, QED 0.18
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: QFMKANIDVYDNPI-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.57, ALogP 3.11, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): Nc1nc(O)c2ncn(Cc3cccc(COCP(=O)(O)O)c3)c2n1
InChIKey: NARPDSYSVOSIAJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of purine nucleoside phosphorylase of human erythrocytes in xanthine oxidase-coupled assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 365.29, ALogP 0.81, HBA 8, HBD 4, PSA 156.61, QED 0.46
Compound (SMILES): O=c1[nH]c(=O)n(C(CCc2ccc(OCc3cccc(Cl)c3)cc2)c2ccccc2)o1
InChIKey: SQQQJSRHKAOYLR-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 436.89, ALogP 4.58, HBA 5, HBD 1, PSA 77.23, QED 0.44
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3COCP(=O)(O)O)c2n1
InChIKey: RYAOETKMBTVUJO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of purine nucleoside phosphorylase of human erythrocytes in xanthine oxidase-coupled assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.29, ALogP 0.81, HBA 8, HBD 4, PSA 156.61, QED 0.46
Compound (SMILES): CNS(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIKey: KJXSNHLSCOWCQZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity against Caspase-3
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 231.23, ALogP 0, HBA 4, HBD 3, PSA 103.7, QED 0.68
Compound (SMILES): CC(=O)N[C@H](C=O)CC(=O)O
InChIKey: ZUUSSGATRSINFZ-YFKPBYRVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity against Caspase-3
Measurement: Ki ~ 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 159.14, ALogP -0.84, HBA 3, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: ZVMIBRXPFVHASQ-BATLZEKGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Factor Xa.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 575.65, ALogP -2.01, HBA 9, HBD 7, PSA 232.59, QED 0.11
Compound (SMILES): CC(COc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CRNZBMDVSSPQJI-BTBIENRZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 435.87, ALogP 0.97, HBA 10, HBD 4, PSA 134.78, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(Br)cc2S)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: FWDLLMHEAFMLAW-JRFXPVKESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for the inhibition of HIV protease
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 723.78, ALogP 4.52, HBA 7, HBD 5, PSA 105.14, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(F)cc2F)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: MXIJGNJMISLFIE-GUTKRWDHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for the inhibition of HIV protease
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 648.8, ALogP 3.75, HBA 6, HBD 4, PSA 105.14, QED 0.25