lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC/C=C\C/C=C\[C@H]1CC(C)=C(C)C[C@H]1/C=C\C/C=C\CCCC(=O)[O-].[K+]
InChIKey: PHJJWWIAWNNDOG-SLZZYMNRSA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was tested for the inhibition of 5-lipoxygenase of human PMN stimulated by calcium ionophore A-23187 for the formation of leukotriene B4 (LTB4)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 398.63, ALogP 8.19, HBA 1, HBD 1, PSA 37.3, QED 0.24
Compound (SMILES): O=C(Oc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12)c1ccc(-c2ccc(C(=O)Oc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)cc2)cc1
InChIKey: FMNBKUDRCXZAOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The 50% inhibitory concentration was measured as inhibition of DNA-dependent DNA polymerase activity
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 814.8, ALogP 5.09, HBA 12, HBD 4, PSA 270.08, QED 0.08
Compound (SMILES): O=S(=O)(O)c1ccc2c(OS(=O)(=O)c3cccc4c(S(=O)(=O)Oc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)ccc56)cccc34)cc(S(=O)(=O)O)cc2c1
InChIKey: UPJOYGZHPGFWSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The 50% inhibitory concentration was measured as inhibition of DNA-dependent DNA polymerase activity
Measurement: IC50 = 91300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 860.87, ALogP 3.67, HBA 14, HBD 4, PSA 304.22, QED 0.11
Compound (SMILES): Nc1ccc(Cc2ccc(N)cc2)cc1
InChIKey: YBRVSVVVWCFQMG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 198.27, ALogP 2.44, HBA 2, HBD 2, PSA 52.04, QED 0.73
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21
InChIKey: KFAVXUQFBGHURZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.04, ALogP 2.34, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCC)c1=S
InChIKey: OFLHGBYHEGLLNJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for binding affinity against Adenosine A1 receptor from rat forebrain membranes, using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 372.54, ALogP 4.15, HBA 5, HBD 1, PSA 55.61, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: OGFFKJWMVZFYCI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The 50% inhibitory concentration was measured as inhibition of DNA-dependent DNA polymerase activity
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 477.67, ALogP 7.21, HBA 4, HBD 3, PSA 103.7, QED 0.13
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
InChIKey: SZQUYNBBTURBHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity was measured against serotonin 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.37, ALogP 3.32, HBA 5, HBD 2, PSA 87.09, QED 0.54
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 2 (P2X2) at 30 uM
Measurement: EC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
InChIKey: YPFIYPNOWVPAPR-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity was measured against serotonin 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 351.41, ALogP 3.85, HBA 5, HBD 2, PSA 87.09, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCc2ccc(N)cc2)c1=O
InChIKey: HIGUCTFSOVUIFC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against Adenosine A1 receptor from rat forebrain membranes with N6-[3H]- cyclohexyladenosine
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 381.48, ALogP 2.78, HBA 6, HBD 2, PSA 98.7, QED 0.64
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(Nc4ncccc4[N+](=O)[O-])cc23)C1
InChIKey: GKTWNPQNDWIPDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity was measured against serotonin 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 337.38, ALogP 3.63, HBA 5, HBD 2, PSA 87.09, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cccnc1Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
InChIKey: QGSFFVWTEIOHEG-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity was measured against serotonin 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 337.38, ALogP 3.51, HBA 5, HBD 3, PSA 95.88, QED 0.49
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC=O)[C@H]2S(=O)(=O)C1
InChIKey: DEYBDQMVEJEJKS-WCQYABFASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory concentration which is required to cause 50% inhibition of bovine trypsin (Trp)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 389.38, ALogP -0.72, HBA 9, HBD 0, PSA 133.35, QED 0.26
Compound (SMILES): CCCNc1c(C(=O)OCC)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: PTMRQPOADQFSBI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 386.88, ALogP 4.41, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): CN(C)CC1CC2c3c(F)cccc3Cc3ccccc3N2O1
InChIKey: RJYJDEQXOIQEGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1c(OC(=O)CCCCCCCCCCCCCCC)cc(S(=O)(=O)O)c2ccccc12
InChIKey: PQSSNMNYWBIKIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The 50% inhibitory concentration was measured as inhibition of DNA-dependent DNA polymerase activity
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 716.08, ALogP 12.89, HBA 5, HBD 2, PSA 109.77, QED 0.03
Compound (SMILES): CC[C@H](C)[C@@H](Nc1cccc(Br)c1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO
InChIKey: VRMDCFJXPVIGJZ-LVXYXVKQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 487.4, ALogP 3.99, HBA 4, HBD 5, PSA 106.25, QED 0.23
Compound (SMILES): CN(C)CC1CC2c3cc(F)ccc3Cc3ccc(F)cc3N2O1
InChIKey: GEDGEGJCGBTAON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 330.38, ALogP 3.68, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(F)cc3N2O1
InChIKey: MSQRTETUBFIHMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(C)n1cnc2c(NC3CCCC3)nc(NCCCO)nc21
InChIKey: QTJTZEQEKPLJHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 318.43, ALogP 2.56, HBA 7, HBD 3, PSA 87.89, QED 0.68
Compound (SMILES): O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12
InChIKey: CZTQZXZIADLWOZ-CRAIPNDOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.5, ALogP -0.32, HBA 6, HBD 1, PSA 93.42, QED 0.52
Compound (SMILES): CN(C)CCc1c(C(=O)NCc2ccccc2)[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc12
InChIKey: HSNKNLJVZSIGFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cortex homogenates.
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 475.59, ALogP 3.07, HBA 4, HBD 3, PSA 97.54, QED 0.41
Compound (SMILES): Cc1cccc2c1Cc1ccccc1C1CC(CN(C)C)ON21
InChIKey: KTWZXHKXAGXWOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIKey: DQSKSPGAGGAIOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.87, ALogP 4.16, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): CCC(C)[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1
InChIKey: CYTMVCMTUQPYOF-PHJFPFEVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 609.8, ALogP 2.52, HBA 7, HBD 3, PSA 152.79, QED 0.18
Compound (SMILES): COc1ccc(CN(CC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: FVEJQZRUPDCJKK-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 34950 nM (pChEMBL 4.460000038146973)
Descriptors: MW 380.42, ALogP 1.4, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccn1
InChIKey: TWSXPFLYZMZDMH-NTCAYCPXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.33, ALogP 2.5, HBA 6, HBD 1, PSA 81.01, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCc1ccccc1)CC2
InChIKey: VBFCKBBGHPJVIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 335.45, ALogP 2.66, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O)NO
InChIKey: SQKJVVHTCNZPPO-CHWSQXEVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung angiotensin-converting enzyme (ACE)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 0.82, HBA 4, HBD 3, PSA 106.94, QED 0.53
Compound (SMILES): c1ccc2nc(COc3cccc4ccccc34)ccc2c1
InChIKey: NZLDBNPKNBCGEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: The compound was tested for inhibitory activity against 5-lipoxygenase in mouse macrophages
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 285.35, ALogP 4.97, HBA 2, HBD 0, PSA 22.12, QED 0.53
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1ccc(F)cc1)CC2
InChIKey: NNXYSTMMMHUVPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 381.5, ALogP 3.58, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1ccccc1)CC2
InChIKey: SPPBTNFMHDABPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 3.44, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCc1ccccc1)CC2
InChIKey: DWZMSKKFIPPHML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 3.05, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: QCLOBJCDRHHNCL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 350.4, ALogP 1.39, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Cn1ccc2c3c(ccc21)N(C(=O)Nc1cccnc1)CC3
InChIKey: WWORPZXUCHHSOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor expressed in 293 cells using [3H]mesulergine
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): Cn1ccc2c3c(ccc21)N(C(=O)Nc1cccnc1)CCC3
InChIKey: POOWHIHRODVUFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor expressed in 293 cells using [3H]mesulergine
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.37, ALogP 3.56, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
InChIKey: OJZZJTLBYXHUSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)C(=O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIKey: DRBRCGUBFYECNJ-JFRVYOLMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested in vitro for the inhibition of Squalene synthase activity, measured using juvenile male rat liver microsomes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 650.72, ALogP 2.82, HBA 10, HBD 5, PSA 214.19, QED 0.15
Compound (SMILES): CC(C)C(CO)Nc1nc(NCc2cccc(O)c2)c2ncn(C(C)C)c2n1
InChIKey: TUSYHQBFGFIWOG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 384.48, ALogP 3.15, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): O=C(OC1CC2CCCC1N2)c1ccccc1
InChIKey: AKLGENRCHBXEKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M1 expressed in CHO cell membranes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3c(F)cccc3N2O1
InChIKey: QBPDZEVGAGDUQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CCCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: KUIYHMJCKWAKMA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of placental microsomal estrone sulfatase (unknown origin) using [3H]-estrone sulphate as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 299.39, ALogP 2.81, HBA 4, HBD 1, PSA 86.46, QED 0.56
Compound (SMILES): c1ccc(CCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: BGDZXIKVCVQJFR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]DTG as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 294.44, ALogP 3.83, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc21
InChIKey: OPQGFIAVPSXOBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.43, ALogP 2.81, HBA 7, HBD 3, PSA 87.89, QED 0.55
Compound (SMILES): CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: FVIKFBIXNDQJFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 361.9, ALogP 4.35, HBA 6, HBD 1, PSA 55.63, QED 0.38
Compound (SMILES): Cn1ccc2cc3c(cc21)CCCN3C(=O)Nc1cccnc1
InChIKey: ITVMJNOYTVOMMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor expressed in 293 cells using [3H]mesulergine
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 306.37, ALogP 3.56, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1
InChIKey: VHCHHBWRTJDFKN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.89, ALogP 3.42, HBA 7, HBD 0, PSA 69.48, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCc1ccccc1
InChIKey: JCURUTCUWDBWQW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.93, ALogP 5.2, HBA 6, HBD 1, PSA 69.04, QED 0.3
Compound (SMILES): Nc1nc(N)c(SCC2CCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc3C2)c(O)n1
InChIKey: ZGMCQEIDLHETAQ-HTLJXXAVSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: compound was tested for the ability to function as transport substrates for the human folate-binding protein(mFBP)
Measurement: Kd = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 481.56, ALogP 1.35, HBA 10, HBD 6, PSA 201.75, QED 0.28
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc([N+](=O)[O-])cc1)CC2
InChIKey: ADEWDPHDHCJVIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2.79, HBA 6, HBD 1, PSA 87.95, QED 0.43
Compound (SMILES): CCO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)C[S+]([O-])[C@H]12
InChIKey: PYNKEFBHUGFOQE-IRMWUBMTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.43, ALogP 0.48, HBA 7, HBD 0, PSA 105.2, QED 0.39
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 332.31, ALogP 3.67, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3cc(F)ccc3N2O1
InChIKey: PSVLBKXIZLIMQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells by [3H]mesulergine displacement.
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(Cl)cc3N2O1
InChIKey: JTLCTTWVUAIQHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 328.84, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)c2ccccc2)cc1
InChIKey: OEQIQWOICMQOSX-OAQYLSRUSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 426.49, ALogP 3.13, HBA 5, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)O
InChIKey: ALMQDMPRSWZSDO-ULQDDVLXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Equilibrium dissociation constant for the inhibition of human Mu-calpain was determined
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 399.53, ALogP 1.83, HBA 4, HBD 4, PSA 124.6, QED 0.38
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)O
InChIKey: QJNNHJVSQUUHHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 189.21, ALogP 2.1, HBA 1, HBD 2, PSA 53.09, QED 0.76
Compound (SMILES): COc1ccc(OCCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIKey: DSQZYCDCIAEFNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 2.89, HBA 5, HBD 1, PSA 54.04, QED 0.73
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NO
InChIKey: WVJTZQMLJUHHFY-CDHQVMDDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 472.5, ALogP 2.47, HBA 7, HBD 4, PSA 159.9, QED 0.22
Compound (SMILES): Cc1c(-c2ccc(O)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: TUWAJCMXXFZLOS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from Estrogen receptor beta
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 469.58, ALogP 6.86, HBA 5, HBD 2, PSA 66.07, QED 0.31
Compound (SMILES): Fc1ccc(OCCCN2CCC(Nc3ccccc3)CC2)cc1
InChIKey: CEMWHSJPKNHFIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.43, ALogP 4.17, HBA 3, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): O=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: IZNJLJHYICMJAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 339.45, ALogP 4.74, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): C[C@@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIKey: NEMGRZFTLSKBAP-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat brain mitochondria MAOA by radioenzymatic assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 302.35, ALogP 2.37, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCNCC2
InChIKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Tested for binding affinity against 5-hydroxytryptamine 1C receptor from rat frontal cortical regions using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 0.7, HBA 3, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CC(C)C)C(=O)NO)cc1
InChIKey: VKUYLANQOAKALN-LJQANCHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 406.5, ALogP 2.81, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): CCCCC/C=C\C/C=C\[C@@H]1CC(C)=C(C)C[C@H]1/C=C\C/C=C\CCCC(=O)[O-].[K+]
InChIKey: PHJJWWIAWNNDOG-HFWHVTAGSA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was tested for the inhibition of 5-lipoxygenase of human PMN stimulated by calcium ionophore A-23187 for the formation of leukotriene B4 (LTB4)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.63, ALogP 8.19, HBA 1, HBD 1, PSA 37.3, QED 0.24
Compound (SMILES): CCCCCCCCO/N=C/c1cc2c3c4c(C)c(O)c2c(O)c1NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O4)C3=O
InChIKey: QOJFKQIVJLECNU-NLMQULRUSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Woolly monkey sarcoma virus
UniProt: P03359
Assay: Ability to inhibit simian sarcoma virus reverse transcriptase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 837.02, ALogP 7.76, HBA 13, HBD 5, PSA 202.67, QED 0.05
Compound (SMILES): CCCCC/C=C\C/C=C\[C@@H]1C[C@H]1/C=C\C/C=C\CCCC(=O)[O-].[K+]
InChIKey: SEYFBIOCJDEBDH-RTGAMKNISA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was tested for the inhibition of 5-lipoxygenase of human PMN stimulated by calcium ionophore A-23187 for the formation of leukotriene B4 (LTB4)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 330.51, ALogP 6.46, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): O=C(O)[C@H]1N=C(c2ccccc2)O[C@@H]1C(=O)O
InChIKey: NQMLWHIMTXGXOC-YUMQZZPRSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51907
Assay: Inhibitory activity against EAAC1 (EAAT3) in presence of 20 uM L-glutamic acid in mammalian cells
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 235.19, ALogP 0.37, HBA 4, HBD 2, PSA 96.19, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: HIQBGSUBPJSVCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.95, ALogP 5.24, HBA 6, HBD 1, PSA 69.04, QED 0.28
Compound (SMILES): Sc1nc(-c2ccccc2)nn1-c1ccccc1
InChIKey: ZUEBSLXIWLEWET-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.33, ALogP 3.22, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): COc1ccc(C2=NNC(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: MRBFFQVXMIGKST-NWDGAFQWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 2.12, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): CC(=O)N(O)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: CEUDWZXMLMKPNN-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in S100 supernatant assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 283.33, ALogP 3.73, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: SRJNCHWJUFOVPL-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of placental microsomal estrone sulfatase (unknown origin) using [3H]-estrone sulphate as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 257.31, ALogP 1.64, HBA 4, HBD 1, PSA 86.46, QED 0.78
Compound (SMILES): N=C(N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C4=NCCN4)c3)n2)c1
InChIKey: KDDSLUYCOZXRQI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.42, ALogP 2.7, HBA 8, HBD 5, PSA 163.14, QED 0.28
Compound (SMILES): Cc1c(F)c(Oc2cccc(N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2O)c1F
InChIKey: INIAMHAOELUABG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 414.41, ALogP 4.31, HBA 6, HBD 3, PSA 104.69, QED 0.41
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2N)c1F
InChIKey: JENACQRKAHXTRB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 441.44, ALogP 3.82, HBA 6, HBD 3, PSA 127.55, QED 0.3
Compound (SMILES): O=c1c(C(c2ccc3c(c2)Cc2ccccc2-3)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: BVPLYGRRAAHKCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 500.51, ALogP 6.06, HBA 6, HBD 2, PSA 100.88, QED 0.31
Compound (SMILES): O=c1c(C(c2ccc(-c3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: OIPHMWHPPCNNHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 488.5, ALogP 6.16, HBA 6, HBD 2, PSA 100.88, QED 0.31
Compound (SMILES): O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: LMAFSGDNHVBIHU-XUIWWLCJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of PPARgamma transfected in human MCF7 cells by luciferase reporter gene assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 664.4, ALogP 3.68, HBA 10, HBD 6, PSA 163.84, QED 0.06
Compound (SMILES): N=C(N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(NCCN)c3)n2)c1
InChIKey: ZVDSLRVMLRQJHG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.43, ALogP 2.72, HBA 8, HBD 6, PSA 176.8, QED 0.22
Compound (SMILES): CC1(C)CN=C(c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)N1
InChIKey: DKSXNOFSIREOJY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 461.48, ALogP 3.48, HBA 8, HBD 5, PSA 163.14, QED 0.26
Compound (SMILES): Cc1cn(C)c(-c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)n1
InChIKey: AWLKYQIQLOMSCA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 459.46, ALogP 4.06, HBA 8, HBD 4, PSA 156.57, QED 0.24
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)O)c2)c1F
InChIKey: JEIYIHYIBHWWHQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.35, ALogP 4.24, HBA 5, HBD 3, PSA 118.52, QED 0.42
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(N)=O)c2)c1F
InChIKey: SQMDPBNOJWCMCP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.37, ALogP 3.64, HBA 5, HBD 3, PSA 124.31, QED 0.43
Compound (SMILES): COc1ccc(N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F
InChIKey: IOHKPLHIERUXSO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.44, ALogP 4.61, HBA 6, HBD 2, PSA 93.69, QED 0.42
Compound (SMILES): Cc1ccc(N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F
InChIKey: WYQAYIFHHPIPKG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.44, ALogP 4.91, HBA 5, HBD 2, PSA 84.46, QED 0.44
Compound (SMILES): CN1CCN=C1c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: RFXKVRQVMAZJNN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 447.45, ALogP 3.05, HBA 8, HBD 4, PSA 154.35, QED 0.32
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(N)c12
InChIKey: RIUJMAVYUMOPIM-INIZCTEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 342.45, ALogP 4.91, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(N)c12
InChIKey: RIUJMAVYUMOPIM-MRXNPFEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 342.45, ALogP 4.91, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: ISDVLXGUCZEBAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity to inhibit mutant HIV-1 rRT activity in Y181C
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.81, ALogP 3.06, HBA 3, HBD 2, PSA 93.02, QED 0.76
Compound (SMILES): CCOC(=O)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: CUTZXEYKAIJABC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.41, ALogP 4.71, HBA 6, HBD 2, PSA 107.52, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc(N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F
InChIKey: OUEPAPJLNZFRJB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 470.48, ALogP 4.78, HBA 7, HBD 2, PSA 110.76, QED 0.28
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(F)cc1
InChIKey: FJAZVXUPZQSZKI-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Binding affinity to Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) measured for 15 secs by SPR analysis
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 244.22, ALogP 2.75, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): Cc1c(F)c(Oc2ccccc2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: SZLVLFLVQNHHRF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.34, ALogP 4.54, HBA 4, HBD 2, PSA 81.22, QED 0.52
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(Cl)c(N(C)C)c2)c1F
InChIKey: FSAVSWNPMVQPTJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 432.86, ALogP 5.26, HBA 5, HBD 2, PSA 84.46, QED 0.41
Compound (SMILES): Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CFRFHWQYWJMEJN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 181.24, ALogP 2.84, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C(NCCc1ccccc1)c1cccnc1
InChIKey: IWAOAHRHJXBSFV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 226.28, ALogP 2.05, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)cc1C(=O)N(C)C
InChIKey: GAEBEPXLMSRMNB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 456.45, ALogP 4.25, HBA 6, HBD 2, PSA 110.76, QED 0.41
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCCC(=O)O)ccc43)cnc2n1
InChIKey: FVANIGOOFXRYPN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range: 6.5-8.0
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 483.53, ALogP 4.04, HBA 9, HBD 3, PSA 153.37, QED 0.31
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(I)cc1)[C@@H]2C(=O)Oc1ccccc1
InChIKey: YGQAUDOSACJSSX-AQZKVIQRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 447.32, ALogP 4.46, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-KQWXFDBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 6406 nM (pChEMBL 5.190000057220459)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2CCc2ccccc2)C(=O)c2nccs2)C1
InChIKey: LAERJHXEXPFRGS-KEKPXRHTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 657.84, ALogP 3.11, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2CC2CCCCC2)C(=O)c2nccs2)C1
InChIKey: PHTPDNUYIUJPMG-UWDVWBIHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 649.86, ALogP 3.45, HBA 7, HBD 3, PSA 152.79, QED 0.17
Compound (SMILES): CCCC[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1
InChIKey: ZBPGKEZKJGALEX-DJHGOXGWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 609.8, ALogP 2.67, HBA 7, HBD 3, PSA 152.79, QED 0.17
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc([S+]([O-])N(C)C)c2)c1F
InChIKey: NURLQPHIVLDBNM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 446.48, ALogP 4.12, HBA 6, HBD 2, PSA 107.52, QED 0.32
Compound (SMILES): O=c1c(C(c2ccccc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: ODCQPRXPYQBGAL-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 444.4, ALogP 3.9, HBA 8, HBD 4, PSA 141.34, QED 0.33
Compound (SMILES): O=c1c(Cc2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: OMERDYXUETUPTQ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.3, ALogP 2.31, HBA 8, HBD 4, PSA 141.34, QED 0.42
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: CRFVEDCLMMPTKU-YKNYVSNTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to Serotonin transporter
Measurement: IC50 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.85, ALogP 3.86, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1c(F)c(Oc2cccc(CC(=O)O)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: AKZVQIPXPBAZMZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.38, ALogP 4.16, HBA 5, HBD 3, PSA 118.52, QED 0.4
Compound (SMILES): CCOC(=O)Cc1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: GLIUNQHLAMGIRM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.43, ALogP 4.64, HBA 6, HBD 2, PSA 107.52, QED 0.3