lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCC(=O)Nc2ccccc2)(c2ccccc2)CC1=O
InChIKey: VLFWZOXJSSVTDO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 501.65, ALogP 7.32, HBA 5, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: RKWDGGBRNJGOMM-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 620.77, ALogP 3.57, HBA 7, HBD 5, PSA 159.85, QED 0.17
Compound (SMILES): Cc1nccn1-c1ccc(COc2cc(F)cc(C3(C(=O)O)CCOCC3)c2)cc1
InChIKey: VQTVCQKDMCRNES-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LO) of human whole blood (HWB)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.45, ALogP 4.03, HBA 5, HBD 1, PSA 73.58, QED 0.66
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: ILGNFWPPCYONIB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 472.58, ALogP 6.04, HBA 3, HBD 0, PSA 15.71, QED 0.31
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)(C)C)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: GFFCOHZURVHDPK-MJGOQNOKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 432.61, ALogP 5.18, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3cccs3)CC2)c2ccc(F)cc2)cc1
InChIKey: NFGAPEVEHRVFEJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was determined at the dopamine transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 456.6, ALogP 5.38, HBA 4, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCc3cccc4ccccc34)CC2)c2ccc(F)cc2)cc1
InChIKey: PDIYHRCAHJQIGF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 486.61, ALogP 6.08, HBA 3, HBD 0, PSA 15.71, QED 0.29
Compound (SMILES): c1ccc(C(OCCN2CCN(CCc3cccc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: BNSSSICMNJSJOT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 450.63, ALogP 5.81, HBA 3, HBD 0, PSA 15.71, QED 0.32
Compound (SMILES): CC(C)c1ccccc1SC1=C(O)OC(CCCCC(=O)NCCc2ccccc2)(c2ccccc2)CC1=O
InChIKey: DKZRBSLFPXJQNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against purified HIV-1 protease at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 543.73, ALogP 7.43, HBA 5, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): CNC(=O)C1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIKey: FSJLPZWUQPVFLZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LO) of human whole blood (HWB)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.49, ALogP 3.69, HBA 5, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): Cc1nccn1-c1ccc(COc2cc(F)cc(C3(C(N)=O)CCOCC3)c2)cc1
InChIKey: WOTAALFHBLLBGH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LO) of human whole blood (HWB)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 409.46, ALogP 3.43, HBA 5, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)OC(c1ccccc1)c1ccccn1
InChIKey: HJYXABFFPORLOH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.55, ALogP 5.99, HBA 4, HBD 1, PSA 68.29, QED 0.35
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccccc1)OCO3
InChIKey: ITDYGAOQYQOVGV-MHZLTWQESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Average concentration of compound to cause 50% inhibition of topoisomerase-1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 484.49, ALogP 2.14, HBA 8, HBD 1, PSA 103.76, QED 0.31
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: WPAWBLWVSDBOPB-HOCLYGCPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 362.47, ALogP 3.52, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): Cc1nccn1-c1ccc(COc2cc(F)cc(C3(C(=O)N(C)C)CCOCC3)c2)cc1
InChIKey: IPCQBIDHAOVNPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LO) of human whole blood (HWB)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 437.52, ALogP 4.04, HBA 5, HBD 0, PSA 56.59, QED 0.58
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cccc4ccccc34)CC2)c2ccc(F)cc2)cc1
InChIKey: OIZZRKWWQDVNRM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.58, ALogP 6.04, HBA 3, HBD 0, PSA 15.71, QED 0.31
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cccc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: RUFMMZIUYCHXNZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 436.6, ALogP 5.76, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): C[C@@H](CC(=O)O)N1CC(=O)N(C)c2c(Cl)cc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
InChIKey: GTMXZQFTECMERX-ZDUSSCGKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.9, ALogP 2.31, HBA 4, HBD 3, PSA 127.79, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)cc1OC
InChIKey: SMQLXTRTEUGEGY-VXKWHMMOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 565.56, ALogP 2.07, HBA 7, HBD 5, PSA 172.52, QED 0.22
Compound (SMILES): COc1cccc(OC)c1OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: XTGZIGJVWJVLRH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.49, ALogP 4.88, HBA 5, HBD 1, PSA 73.86, QED 0.39
Compound (SMILES): CCCCCCCCCCCCC(C)(C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: FYJKEFCJERPHGB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 473.74, ALogP 8.89, HBA 3, HBD 1, PSA 55.4, QED 0.14
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)OC(C)(C)C
InChIKey: OESNKAWPQYJURI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 319.45, ALogP 4.6, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)NCCc1ccccc1
InChIKey: RFEWJFWVZNENBU-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.47, ALogP 3, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N2CCc3ccccc3C2)c1
InChIKey: YSDXEQFZGMRTCA-SZAHLOSFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 603.76, ALogP 5.36, HBA 4, HBD 3, PSA 98.74, QED 0.24
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cccc1C(=O)N1CCc2ccccc2C1
InChIKey: KTADXPAFDGOJMS-OIDHKYIRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 617.79, ALogP 5.67, HBA 4, HBD 3, PSA 98.74, QED 0.23
Compound (SMILES): Cc1nsc(C)c1S(=O)(=O)N1CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c2nccs2)C(=O)C1
InChIKey: IBKZIKACZDDSRS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 556.7, ALogP -0.53, HBA 10, HBD 3, PSA 194.04, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(C(C)(C)C)cc1
InChIKey: YJEOLEJSAZVDPC-DQEYMECFSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 561.62, ALogP 3.35, HBA 5, HBD 5, PSA 154.06, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(C(C)C)cc1
InChIKey: DBEOFCBXHXKBSA-DQEYMECFSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 547.59, ALogP 3.18, HBA 5, HBD 5, PSA 154.06, QED 0.24
Compound (SMILES): CCCCC(C)(C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: CMXSJLLPSSSELS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 361.53, ALogP 5.77, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: PKXJEJYKOSJWIQ-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.42, ALogP 3.28, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: KHEVVSNYRUDYRN-RPWUZVMVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 638.78, ALogP 1.4, HBA 8, HBD 7, PSA 212.02, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: BZGZTAKGLPGMAV-QZTJIDSGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 608.75, ALogP -1.06, HBA 9, HBD 9, PSA 258.13, QED 0.04
Compound (SMILES): Fc1ccc(-c2nc3cc[nH]cc-3n2)cc1
InChIKey: GRKHLUMDZHHSDD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 213.22, ALogP 2.72, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(C)cc1
InChIKey: JSTHSQGFIREYSL-GOTSBHOMSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.54, ALogP 2.36, HBA 5, HBD 5, PSA 154.06, QED 0.27
Compound (SMILES): C[C@H](CC(=O)O)N1CC(=O)N(C(C)(C)C)c2c(Cl)cc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
InChIKey: AKHLJKBUPDHNIH-OAHLLOKOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 494.98, ALogP 3.47, HBA 4, HBD 3, PSA 127.79, QED 0.34
Compound (SMILES): C[C@H](CC(=O)O)N1CC(=O)N(C)c2ccc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
InChIKey: WUDMWSRCKXOKCG-CQSZACIVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 418.45, ALogP 1.65, HBA 4, HBD 3, PSA 127.79, QED 0.4
Compound (SMILES): CC1Oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)C(C)C6=O)c(O)cc(O)c3c(O)c2C(=O)C1C
InChIKey: RHNVLFNWDGWACV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 546.53, ALogP 5.09, HBA 10, HBD 6, PSA 173.98, QED 0.19
Compound (SMILES): C[C@@H](CC(=O)O)N1CC(=O)N(C)c2ccc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O
InChIKey: WUDMWSRCKXOKCG-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 17.5 uM ADP-induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 418.45, ALogP 1.65, HBA 4, HBD 3, PSA 127.79, QED 0.4
Compound (SMILES): CCCN1CCC[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: GSLWRDKYYIQKIM-TZMCWYRMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Concentration necessary to achieve half maximal inhibition of [3H]clonidine binding to alpha-2 adrenergic receptor at 1 uM
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 247.34, ALogP 2.74, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc3cnccc23)CC1=O)C(=O)c1nccs1
InChIKey: KCYDZSKXEPFPGI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 572.67, ALogP 0.16, HBA 9, HBD 4, PSA 191.54, QED 0.11
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1=O)C(=O)c1nccs1
InChIKey: PBDQJBFCQSMPKS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 600.52, ALogP 0.37, HBA 8, HBD 4, PSA 178.65, QED 0.12
Compound (SMILES): CCCN1CCC[C@@H]2c3c(OC)cccc3OC[C@H]21
InChIKey: AIMYJNFPNLKTCY-QWHCGFSZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Concentration necessary to achieve half maximal inhibition of [3H]clonidine binding to alpha-2 adrenergic receptor at 1 uM
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 261.36, ALogP 3.05, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)c1ccc(C(C)C)cc1
InChIKey: FNGKRXSGMSBUQW-CNVLFFCLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 561.62, ALogP 3.74, HBA 5, HBD 5, PSA 154.06, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1cccnc1
InChIKey: GRERUUFJINNZMA-SFTDATJTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 506.5, ALogP 1.45, HBA 6, HBD 5, PSA 166.95, QED 0.27
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)CCc2cccc3ccccc23)CC1=O)C(=O)c1nccs1
InChIKey: VDQKDCYJYDLKRL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 599.74, ALogP 0.94, HBA 8, HBD 4, PSA 178.65, QED 0.1
Compound (SMILES): COc1cc(C)cc2c1[C@H]1CCCN(C)[C@@H]1CO2
InChIKey: ZUULIVZIVGZUBG-NWDGAFQWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Concentration necessary to achieve half maximal inhibition of [3H]clonidine binding to alpha-2 adrenergic receptor at 1 uM
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCN1CCC[C@@H]2c3c(OC)cc(C)cc3OC[C@H]21
InChIKey: FDJWIXOGARDBHM-UONOGXRCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Concentration necessary to achieve half maximal inhibition of [3H]clonidine binding to alpha-2 adrenergic receptor at 1 uM
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.39, ALogP 3.35, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cc1ccc(O)c2c1[C@H]1CCCN(C)[C@@H]1CO2
InChIKey: LJXJXZFDHJGEBQ-WDEREUQCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Concentration necessary to achieve half maximal inhibition of [3H]clonidine binding to alpha-2 adrenergic receptor at 1 uM
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 233.31, ALogP 2.27, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)c1ccc(C)cc1
InChIKey: XTQUKFXJZPRDGD-DKLXNKCPSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 533.56, ALogP 2.92, HBA 5, HBD 5, PSA 154.06, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1
InChIKey: XGTPYKHUAXOBKQ-QGZVFWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 534.04, ALogP 0.64, HBA 7, HBD 4, PSA 161.58, QED 0.14
Compound (SMILES): Cc1ccc(C(=O)N2CCc3ccccc3C2)cc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: KSZTYZFIKNGZHP-OIDHKYIRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 617.79, ALogP 5.67, HBA 4, HBD 3, PSA 98.74, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(N(C)C)cc1
InChIKey: ZMVHTMAZNLIMMI-ZEQRLZLVSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 548.58, ALogP 2.12, HBA 6, HBD 5, PSA 157.3, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: GCHMGKJTUAASKI-QGZVFWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 471.59, ALogP 0.42, HBA 7, HBD 4, PSA 144.51, QED 0.16
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1
InChIKey: OEZCOSKUDWILTK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 426.56, ALogP 4.49, HBA 4, HBD 1, PSA 44.39, QED 0.45
Compound (SMILES): Cc1oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@H](C)[C@H](C)C6=O)c(O)cc(O)c3c(O)c2c(=O)c1C
InChIKey: OXYDHUNPMSPUCC-GXSJLCMTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in coupled transfer assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 544.51, ALogP 5.22, HBA 10, HBD 6, PSA 177.89, QED 0.15
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(OC(C)=O)c3c(cc2c1-c1c(OC(C)=O)cc(OC(C)=O)c2c(OC(C)=O)c4c(cc12)OC(C)C(C)C4=O)OC(C)C(C)C3=O
InChIKey: HMTMLPWPHDBSMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in coupled transfer assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 798.75, ALogP 6.41, HBA 16, HBD 0, PSA 210.4, QED 0.15
Compound (SMILES): C[C@@H]1Oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@H](C)[C@@H](C)C(=O)O6)c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C
InChIKey: BRYDRWIWFWNPID-WISYIIOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in coupled transfer assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 562.53, ALogP 4.82, HBA 11, HBD 6, PSA 183.21, QED 0.14
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1=O)C(=O)c1nccs1
InChIKey: OIEQSNATGGDMEX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.62, ALogP -0.25, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): CCCCN1CCC[C@@H]2c3cccc(O)c3OC[C@H]21
InChIKey: HBUXLNNWKYJTIE-TZMCWYRMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Concentration necessary to achieve half maximal inhibition of [3H]clonidine binding to alpha-2 adrenergic receptor at 1 uM
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 261.36, ALogP 3.13, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(C(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: DBOAHQYVPCTALU-QGZVFWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 499.6, ALogP -0.01, HBA 7, HBD 4, PSA 161.58, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)c1ccc(C)cc1
InChIKey: XTQUKFXJZPRDGD-NWVWQQAFSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 533.56, ALogP 2.92, HBA 5, HBD 5, PSA 154.06, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: GSRWMFGBDLHGBU-MRXNPFEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.63, ALogP -0.39, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc3c(Cl)cccc23)CC1=O)C(=O)c1nccs1
InChIKey: WXSMCGMEOQRDFJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 606.13, ALogP 1.41, HBA 8, HBD 4, PSA 178.65, QED 0.11
Compound (SMILES): CC1=C(C(C)C)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)CC(=O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]34O)[C@@]12O
InChIKey: PFPMKZBSCJNBMC-KGSHZRFRSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.54, ALogP 1.22, HBA 8, HBD 5, PSA 149.31, QED 0.32
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCSC(C)=O
InChIKey: DONYRDTYANPRKL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 459.63, ALogP 5.59, HBA 7, HBD 0, PSA 73.33, QED 0.43
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCO
InChIKey: FIPVETXTFOGZQH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 401.53, ALogP 4.31, HBA 6, HBD 1, PSA 76.49, QED 0.63
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCCCF)c1CCC
InChIKey: QYKQOWXHCPOZDZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.57, ALogP 6.06, HBA 5, HBD 0, PSA 56.26, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: OWESYYYFYGKROZ-MOPGFXCFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 563.71, ALogP 0.57, HBA 8, HBD 5, PSA 187.44, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1
InChIKey: RCRCIDZJGYMMJX-MRXNPFEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.07, ALogP 0.26, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)Cc1ccc(C)cc1
InChIKey: HIIKXMZYHWRDDX-ZEQRLZLVSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 533.56, ALogP 2.7, HBA 5, HBD 4, PSA 145.27, QED 0.31
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(C(=O)c2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: FCMJCLRRDCLSRK-MRXNPFEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 485.57, ALogP 0.06, HBA 7, HBD 4, PSA 161.58, QED 0.16
Compound (SMILES): COc1cc(O)c2c(OC)c3c(cc2c1-c1c(OC)cc(OC)c2c(OC)c4c(cc12)OC(C)C(C)C4=O)OC(C)C(C)C3=O
InChIKey: AVVKNYGJSXHIKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in coupled transfer assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 616.66, ALogP 6.61, HBA 10, HBD 1, PSA 118.98, QED 0.25
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)Nc2ccc(-c3nn[nH]n3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GVGOUHQRBZLPRH-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was tested for binding activity against Cholecystokinin type B receptor from rat pancreatic tissue using [125]BH CCK-8 as radioligand
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 452.48, ALogP 2.83, HBA 6, HBD 3, PSA 128.26, QED 0.44
Compound (SMILES): CC(C)CN1C(=O)[C@@H](NC(=O)Nc2ccc(-c3nn[nH]n3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GNIGUBCZEVSNOM-RUZDIDTESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was tested for binding activity against Cholecystokinin type B receptor from rat pancreatic tissue using [125]BH CCK-8 as radioligand
Measurement: IC50 = 0.142 nM (pChEMBL 9.850000381469727)
Descriptors: MW 494.56, ALogP 3.85, HBA 6, HBD 3, PSA 128.26, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: VFMKUYMXRFUTPT-PXRFWVEESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 702.92, ALogP 3.64, HBA 8, HBD 5, PSA 166.75, QED 0.17
Compound (SMILES): CCCN1CCC=C2c3c(OC)cccc3OCC21
InChIKey: DUCWFBXYQNVRNF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Concentration necessary to achieve half maximal inhibition of [3H]clonidine binding to alpha-2 adrenergic receptor at 1 uM
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 259.35, ALogP 2.96, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CCCN1CCC=C2c3cc(O)ccc3OCC21
InChIKey: GOAIESIEBXUUKO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Concentration necessary to achieve half maximal inhibition of [3H]clonidine binding to alpha-2 adrenergic receptor at 1 uM
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 245.32, ALogP 2.65, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCN1CCC=C2c3ccccc3OCC21
InChIKey: RJOQHKDARNLTBC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Concentration necessary to achieve half maximal inhibition of [3H]clonidine binding to alpha-2 adrenergic receptor at 1 uM
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 229.32, ALogP 2.95, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(C(=O)c2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1
InChIKey: CUZYJYQKNBFGRX-MRXNPFEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 520.02, ALogP 0.71, HBA 7, HBD 4, PSA 161.58, QED 0.16
Compound (SMILES): COc1ccc(C)c2c1OC[C@@H]1[C@@H]2CCCN1C
InChIKey: RPENLLADCXGWAG-NWDGAFQWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration necessary to achieve half maximal inhibition of [3H]8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)OC(CC)CC)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: UYFQLBXMYQOINR-QAPCUYQASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 376.5, ALogP 3.91, HBA 4, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): N#Cc1cccc(Cn2ccnc2)c1
InChIKey: BTCQQQUDIZILEJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 183.21, ALogP 1.8, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC
InChIKey: QZCYXWFWSDBJGL-MKTZDGHVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of 3[H]PDBu from Protein kinase C alpha C1a domain
Measurement: Ki = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 488.62, ALogP 3.52, HBA 7, HBD 2, PSA 110.13, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIKey: HWTHDEITPOXGRT-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was tested for binding activity against Cholecystokinin type B receptor from rat pancreatic tissue using [125]BH CCK-8 as radioligand
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): CC(C)CN1C(=O)[C@H](NC(=O)Nc2ccc(-c3nn[nH]n3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GNIGUBCZEVSNOM-VWLOTQADSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was tested for binding activity against Cholecystokinin type B receptor from rat pancreatic tissue using [125]BH CCK-8 as radioligand
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 494.56, ALogP 3.85, HBA 6, HBD 3, PSA 128.26, QED 0.38
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)Nc2ccc(-c3noc(O)n3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: BNQCFNRZSLYOSO-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was tested for binding activity against Cholecystokinin type B receptor from rat pancreatic tissue using [125]BH CCK-8 as radioligand
Measurement: IC50 = 0.266 nM (pChEMBL 9.569999694824219)
Descriptors: MW 468.47, ALogP 3.4, HBA 7, HBD 3, PSA 132.95, QED 0.42
Compound (SMILES): CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)N(C)[C@H](C)c1ccccc1
InChIKey: PEMFBGKEQIBRQV-WBVHZDCISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.5, ALogP 3.86, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)OC(CCC)CCC)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: IFUBKPLZDOHKCJ-XLIONFOSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 404.55, ALogP 4.69, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cc4ccccc4o3)CC2)c2ccccc2)cc1
InChIKey: QRIUZGTYJLIFNE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.56, ALogP 5.36, HBA 4, HBD 0, PSA 28.85, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H](CCCc1ccccc1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: MXQQIWVURNRGKR-RZFJZAQRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human cathepsin K
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 494.68, ALogP 6.16, HBA 4, HBD 2, PSA 84.5, QED 0.33
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cc(C(=O)N2CCc3ccccc3C2)c1
InChIKey: ILFUMFOVCIKJRF-OIDHKYIRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 617.79, ALogP 5.67, HBA 4, HBD 3, PSA 98.74, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cc1C(=O)N1CCc2ccccc2C1
InChIKey: MFWKDTIFGQCMNC-OIDHKYIRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 617.79, ALogP 5.67, HBA 4, HBD 3, PSA 98.74, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)N(C)Cc2ccccn2)cc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: MYUPPLLYMBAZIG-BLGMLHPASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against human immunodeficiency virus protease (HIVP) using protease inhibition assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 667.9, ALogP 5.16, HBA 6, HBD 3, PSA 114.87, QED 0.26
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)OC(c1ccccc1)c1ccccc1
InChIKey: JNXSPGDCZYJBOM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 429.56, ALogP 6.59, HBA 3, HBD 1, PSA 55.4, QED 0.32
Compound (SMILES): Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
InChIKey: BCQTVJKBTWGHCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 272.39, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)CC(=O)Nc1c(F)cccc1F
InChIKey: WWQRVDUPZBLEMB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 375.42, ALogP 5.15, HBA 3, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)CC(=O)Nc1ccc(F)cc1F
InChIKey: LWQROOJJIXLCHJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 375.42, ALogP 5.15, HBA 3, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): Cc1nccn1-c1ccc(COc2cc(F)cc(C3(S(C)(=O)=O)CCOCC3)c2)cc1
InChIKey: FUYVLDWDHUHKJI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LO) of human whole blood (HWB)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.53, ALogP 3.95, HBA 6, HBD 0, PSA 70.42, QED 0.58
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc(-c3noc(O)n3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: BNQCFNRZSLYOSO-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was tested for binding activity against Cholecystokinin type B receptor from rat pancreatic tissue using [125]BH CCK-8 as radioligand
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 468.47, ALogP 3.4, HBA 7, HBD 3, PSA 132.95, QED 0.42
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc(-c3nn[nH]n3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GVGOUHQRBZLPRH-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was tested for binding activity against Cholecystokinin type B receptor from rat pancreatic tissue using [125]BH CCK-8 as radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 452.48, ALogP 2.83, HBA 6, HBD 3, PSA 128.26, QED 0.44
Compound (SMILES): O=C(O)[C@H]1CN[C@H](C(=O)O)C1
InChIKey: NRSBQSJHFYZIPH-DMTCNVIQSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Tested for the ability to displace [3H]CGS-19,755 (10 nM) binding in rat forebrain membranes for NMDA receptor
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 159.14, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1
InChIKey: RKEQBOZJOQARPY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 491.63, ALogP 8.2, HBA 3, HBD 1, PSA 55.4, QED 0.15
Compound (SMILES): Cc1cccc(C)c1NC(=O)CC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: SGQLBDLOINUMPD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.49, ALogP 5.48, HBA 3, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)CC(=O)Nc1c(N(C)C)cccc1N(C)C
InChIKey: DBAZMVZJGJPOCS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 425.57, ALogP 5, HBA 5, HBD 1, PSA 61.88, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccncc1
InChIKey: HIOMXCQEOYHXBJ-SFTDATJTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 506.5, ALogP 1.45, HBA 6, HBD 5, PSA 166.95, QED 0.27
Compound (SMILES): Fc1ccc(OC[C@H]2CC[C@H]3CN(c4ncc(F)cn4)CCN3C2)cc1
InChIKey: QXWNESOGWFJDFR-YOEHRIQHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 360.41, ALogP 2.73, HBA 5, HBD 0, PSA 41.49, QED 0.84
Compound (SMILES): Fc1ccc(OC[C@H]2CC[C@@H]3CN(c4ncc(F)cn4)CCN3C2)cc1
InChIKey: QXWNESOGWFJDFR-WMLDXEAASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 360.41, ALogP 2.73, HBA 5, HBD 0, PSA 41.49, QED 0.84
Compound (SMILES): c1coc(Cc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: VKRQDYBJLOEKGC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 271.36, ALogP 3.35, HBA 3, HBD 0, PSA 25.61, QED 0.81
Compound (SMILES): CC(=O)c1cccc(N2C(=O)CN(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)C2=O)c1
InChIKey: MUSKOQZGXGMJSV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.27, ALogP 4.34, HBA 4, HBD 2, PSA 110.78, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: QLIRUYCHLNQTRS-HWGWDCSQSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 963.06, ALogP -3.22, HBA 13, HBD 13, PSA 399.82, QED 0.04
Compound (SMILES): O=S(=O)(c1ccccc1)N1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1
InChIKey: RVMLSNPRZLDBQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.59, ALogP 4.28, HBA 3, HBD 1, PSA 56.41, QED 0.63