lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: WBHMKZSJKQEZCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 527.4, ALogP 7.75, HBA 7, HBD 2, PSA 65.97, QED 0.26
Compound (SMILES): COCCN(C)c1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: RCUUHNSOUTVMEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 543.4, ALogP 6.98, HBA 8, HBD 2, PSA 75.2, QED 0.25
Compound (SMILES): CC(C)Nc1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: FFBBIJYCAUUUNB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 513.38, ALogP 7.72, HBA 7, HBD 3, PSA 74.76, QED 0.25
Compound (SMILES): O=C(NO)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)NC2=O
InChIKey: GXZZJHWSDNUEIM-MVUYGMRSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 497.53, ALogP 4.69, HBA 5, HBD 3, PSA 100.55, QED 0.27
Compound (SMILES): O=C(NO)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc1)NC2=O
InChIKey: ULZGDYWMSFUARP-WMKGGLNKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.54, ALogP 4.55, HBA 5, HBD 3, PSA 100.55, QED 0.28
Compound (SMILES): O=C(NO)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4cccnc4)nc4ccccc34)cc1)NC2=O
InChIKey: YJHJPUUREORSTQ-RVFKSZKCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 480.52, ALogP 3.95, HBA 6, HBD 3, PSA 113.44, QED 0.28
Compound (SMILES): COc1cc2c3c(c1)-c1c(cccc1OC(C)=O)C[C@H]3N(C)CC2
InChIKey: LDYRKVDHSYMRQS-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]nemonapride from dopamine D2 receptor in rat forebrain
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 323.39, ALogP 3.37, HBA 4, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(OC(C)=O)c1-3
InChIKey: ICIICPHBNXIOKJ-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]nemonapride from dopamine D2 receptor in rat forebrain
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.45, ALogP 4.15, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)C1(S(=O)(=O)c2ccccc2)CC1
InChIKey: CIRBQXLJJUZWJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.42, ALogP 3.18, HBA 4, HBD 1, PSA 76.13, QED 0.78
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: LNCMFMCGLMCQRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 422.43, ALogP 4.44, HBA 4, HBD 1, PSA 76.13, QED 0.67
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: CDMGPDPGOOJHDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.87, ALogP 5.1, HBA 4, HBD 1, PSA 76.13, QED 0.59
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(F)cc1Cl
InChIKey: UOCDLBUTXSBARO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 406.87, ALogP 4.22, HBA 4, HBD 1, PSA 76.13, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(C)C(=O)Nc2cnc3ccccc3c2)c(Cl)c1
InChIKey: RAEOAJBOVOPUDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 418.9, ALogP 4.09, HBA 5, HBD 1, PSA 85.36, QED 0.67
Compound (SMILES): Cc1oc(C)c(C(=O)O)c1COc1ccccc1C(=O)O
InChIKey: XBEWKMLRXDLXCW-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 290.27, ALogP 2.87, HBA 4, HBD 2, PSA 96.97, QED 0.88
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)SC1=S
InChIKey: YYSBLZVXTCMYQK-NTUHNPAUSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 389.41, ALogP 2.93, HBA 6, HBD 2, PSA 108.05, QED 0.59
Compound (SMILES): O=C(c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)O)C2=O)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)O)C2=O
InChIKey: KQBXFXSFTTUBLR-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 560.47, ALogP 3.92, HBA 7, HBD 2, PSA 166.43, QED 0.26
Compound (SMILES): O=C(O)Cn1c(CCCCc2nc3ccccc3n2CC(=O)O)nc2ccccc21
InChIKey: IXOTYZBGMPXQDA-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.44, ALogP 3.12, HBA 6, HBD 2, PSA 110.24, QED 0.41
Compound (SMILES): Nc1ncnc2[nH]c(SCCC(=O)O)nc12
InChIKey: NCFCRBQEUIJUNG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine 2A receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 239.26, ALogP 0.5, HBA 6, HBD 3, PSA 117.78, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)O)cc1
InChIKey: PCXIOEHMINECRC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.31, ALogP 2.57, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CC(=O)O
InChIKey: HSGWFJNNFBQUEX-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.28, ALogP 2.4, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): Cc1ccc(OCc2ccoc2C(=O)O)cc1C
InChIKey: JWVMSZBUUVSMRB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 < 23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 246.26, ALogP 3.17, HBA 3, HBD 1, PSA 59.67, QED 0.9
Compound (SMILES): O=C(O)c1oc2ccccc2c1CSc1ccccn1
InChIKey: JDVVQJAUTRWEIF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.32, ALogP 3.82, HBA 4, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): Cc1oc(CSCC2CCCO2)cc1C(=O)O
InChIKey: GBNFJRLLOAGPHB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 256.32, ALogP 2.7, HBA 4, HBD 1, PSA 59.67, QED 0.88
Compound (SMILES): O=C(O)CCNc1ccc(Br)cc1C(=O)O
InChIKey: UCDRJLNZRICNMJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 288.1, ALogP 2.03, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): O=C(O)CCC1(CCC(=O)O)c2ccccc2-c2ccccc21
InChIKey: HVIAEALBBMNFIW-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.35, ALogP 3.68, HBA 2, HBD 2, PSA 74.6, QED 0.85
Compound (SMILES): CC1([N+](=O)[O-])CN(CCC(=O)O)CN(CCC(=O)O)C1
InChIKey: AIRYKEFKMDRQJJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.29, ALogP -0.45, HBA 6, HBD 2, PSA 124.22, QED 0.48
Compound (SMILES): CN(C)C(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: YEIAMNOHYKXSFB-TZIWHRDSSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 566.06, ALogP 5.59, HBA 8, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): CCN(CC)C(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: GWKMIVYJIGCSBU-FYYLOGMGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 594.11, ALogP 6.37, HBA 8, HBD 2, PSA 88.61, QED 0.23
Compound (SMILES): CCN(C)C(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: OQGBHQFXDSBPBX-IFMALSPDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 580.09, ALogP 5.98, HBA 8, HBD 2, PSA 88.61, QED 0.26
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCCC1
InChIKey: UWADRORTXGMUIP-FYYLOGMGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by scintillation proximity assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 592.1, ALogP 6.12, HBA 8, HBD 2, PSA 88.61, QED 0.26
Compound (SMILES): O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCNCC1
InChIKey: QHVIPDJZOQGJIA-FYYLOGMGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 607.11, ALogP 4.93, HBA 9, HBD 3, PSA 100.64, QED 0.27
Compound (SMILES): CS(=O)(=O)CCNC(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: NWDMCJXGXJGDKM-IFMALSPDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 644.15, ALogP 4.66, HBA 10, HBD 3, PSA 131.54, QED 0.22
Compound (SMILES): CCNC(=O)O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: IYINYGZMZPUBOK-FPOVZHCZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 566.06, ALogP 5.63, HBA 8, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CNCC[C@H](c1cccs1)c1cccc2[nH]ccc12.Cl
InChIKey: MASIZGXZLCEQNH-UQKRIMTDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 270.4, ALogP 3.97, HBA 2, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CNCCC[C@@H](c1cccs1)c1cccc2[nH]ccc12.Cl
InChIKey: CQHBBZGQUQARNW-XFULWGLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 284.43, ALogP 4.36, HBA 2, HBD 2, PSA 27.82, QED 0.65
Compound (SMILES): CNCCC[C@H](c1cccs1)c1cccc2[nH]ccc12.Cl
InChIKey: CQHBBZGQUQARNW-RSAXXLAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 284.43, ALogP 4.36, HBA 2, HBD 2, PSA 27.82, QED 0.65
Compound (SMILES): CNCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIKey: WFCLGQYTWDIDRQ-LMOVPXPDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 344.29, ALogP 5.89, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CNCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIKey: WFCLGQYTWDIDRQ-UNTBIKODSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 344.29, ALogP 5.89, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CNCCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIKey: HTZDWZHFNVWRIK-FERBBOLQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 358.31, ALogP 6.28, HBA 1, HBD 1, PSA 12.03, QED 0.51
Compound (SMILES): CC(C)CNc1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: KXBDRWINDHCJDI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.4, ALogP 7.97, HBA 7, HBD 3, PSA 74.76, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(NCC3CC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: PJCDQGSJFWIYNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 525.39, ALogP 7.72, HBA 7, HBD 3, PSA 74.76, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(NCCN3CCOCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: QMDDHVPNWRIYII-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 584.45, ALogP 6.64, HBA 9, HBD 3, PSA 87.23, QED 0.21
Compound (SMILES): OCc1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIKey: DZDRWPDHEFKQCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.31, ALogP 6.39, HBA 7, HBD 3, PSA 82.96, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C3C[C@@]4(C[C@@H]4C(=O)NO)C(=O)N3)cc2)c2ccccc2n1
InChIKey: CHWRXGNKDPYANF-PBFVZKOQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 417.47, ALogP 3.19, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): O=C(NO)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccncc4)nc4ccccc34)cc1)NC2=O
InChIKey: HGLIGFILENTPME-RVFKSZKCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 480.52, ALogP 3.95, HBA 6, HBD 3, PSA 113.44, QED 0.28
Compound (SMILES): O=C(NO)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(C(F)(F)F)nc4ccccc34)cc1)NC2=O
InChIKey: GYOJLALGSGDHCD-QKLBRSPYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 471.44, ALogP 3.91, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CN1C(=O)[C@@]2(CC1c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)C[C@@H]2C(=O)NO
InChIKey: NIMFDLGXDWOYBK-YDSPQXFFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 511.55, ALogP 5.03, HBA 5, HBD 2, PSA 91.76, QED 0.28
Compound (SMILES): CCCCC(=O)Oc1cccc2c1-c1cc(OC)cc3c1[C@@H](C2)N(CCC)CC3
InChIKey: MUDQDDJDUSCNJB-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]nemonapride from dopamine D2 receptor in rat forebrain
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.53, ALogP 5.32, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(F)cc1
InChIKey: FQQBEIJONNHOOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.42, ALogP 3.56, HBA 4, HBD 1, PSA 76.13, QED 0.71
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNRVLDJGPHVQDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 388.88, ALogP 4.08, HBA 4, HBD 1, PSA 76.13, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HHVWXARVLQJQML-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 405.83, ALogP 4.55, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CSRCTMMPOWLLFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 405.83, ALogP 4.55, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ASGIXSFRPRVPNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.27, ALogP 5.2, HBA 3, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): O=C(O)CCn1c(=O)[nH]c(=O)n(CCC(=O)O)c1=O
InChIKey: JCUMQTAAEUDUPK-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 273.2, ALogP -2.35, HBA 7, HBD 3, PSA 151.46, QED 0.52
Compound (SMILES): O=C(O)CCS(=O)(=O)CCC(=O)O
InChIKey: FBFBNGJZFXSFFY-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.21, ALogP -0.65, HBA 4, HBD 2, PSA 108.74, QED 0.6
Compound (SMILES): O=C(O)CC[S+]([O-])CCC(=O)O
InChIKey: UXDHDPFGSDSRPS-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 194.21, ALogP -0.32, HBA 3, HBD 2, PSA 97.66, QED 0.56
Compound (SMILES): O=C(O)CSc1cccc(C(=O)O)c1
InChIKey: VJVWEEPBMVCKCV-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 212.23, ALogP 1.56, HBA 3, HBD 2, PSA 74.6, QED 0.74
Compound (SMILES): O=C(O)c1cccc(NC(=O)C2CCCCC2C(=O)O)c1
InChIKey: LHZDDILKQAJPCN-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 291.3, ALogP 2.21, HBA 3, HBD 3, PSA 103.7, QED 0.79
Compound (SMILES): Cc1nc(N(CCC(=O)O)CCC(=O)O)sc1C(C)(C)C
InChIKey: GNAXHDYHDZADRO-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 314.41, ALogP 2.5, HBA 5, HBD 2, PSA 90.73, QED 0.8
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCC(=O)O)ccc1-2
InChIKey: WWRVMJRPZWKRBR-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.44, ALogP -0.38, HBA 7, HBD 4, PSA 184.01, QED 0.35
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCS(=O)(=O)CC2)c1
InChIKey: VTXNDQADAZJKIW-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 319.36, ALogP -0.2, HBA 5, HBD 1, PSA 108.82, QED 0.83
Compound (SMILES): O=C(O)CCS(=O)(=O)c1cccc2c(S(=O)(=O)CCC(=O)O)cccc12
InChIKey: HODXQACHMRPVGC-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 400.43, ALogP 1.34, HBA 6, HBD 2, PSA 142.88, QED 0.68
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCc1ccc(CNC(=O)c2ccccc2C(=O)O)cc1
InChIKey: OQBVWQUQPZCPSM-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 432.43, ALogP 2.94, HBA 4, HBD 4, PSA 132.8, QED 0.43
Compound (SMILES): Nc1ccc(-c2ccc(N)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIKey: NFSOOPQRTBEFDR-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.37, ALogP 1.01, HBA 6, HBD 4, PSA 160.78, QED 0.47
Compound (SMILES): O=S(=O)(O)CCSc1nnc(SCCS(=O)(=O)O)s1
InChIKey: HNRTUVYAGIMKPE-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.49, ALogP 0.5, HBA 9, HBD 2, PSA 134.52, QED 0.49
Compound (SMILES): O=S(=O)(O)c1cc(O)c2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
InChIKey: KMXMLAGYNHELHA-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.37, ALogP 0.29, HBA 7, HBD 4, PSA 183.34, QED 0.54
Compound (SMILES): CN(C)C(=O)O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: YEIAMNOHYKXSFB-FPOVZHCZSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 32609 nM (pChEMBL 4.489999771118164)
Descriptors: MW 566.06, ALogP 5.59, HBA 8, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): O=C(O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: NKOJMDRKLJSOJR-GMAHTHKFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 608.09, ALogP 5.36, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): O=C(O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: NKOJMDRKLJSOJR-GGAORHGYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 608.09, ALogP 5.36, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): CCNC(=O)O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: IYINYGZMZPUBOK-CTNGQTDRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 566.06, ALogP 5.63, HBA 8, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CN(C)C(=O)O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: YEIAMNOHYKXSFB-CTNGQTDRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 566.06, ALogP 5.59, HBA 8, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1NS(C)(=O)=O
InChIKey: CXQRKICWSCAUGW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 354.44, ALogP 3.57, HBA 5, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): CNCCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIKey: HTZDWZHFNVWRIK-GMUIIQOCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 358.31, ALogP 6.28, HBA 1, HBD 1, PSA 12.03, QED 0.51
Compound (SMILES): CNCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
InChIKey: XFBCITOTFIMYEP-ZOWNYOTGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 333.26, ALogP 5.22, HBA 1, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): CNCCC[C@@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
InChIKey: FTYURXOVOPEKDO-UQKRIMTDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 347.29, ALogP 5.61, HBA 1, HBD 2, PSA 27.82, QED 0.56
Compound (SMILES): CNCCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
InChIKey: FTYURXOVOPEKDO-PFEQFJNWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 347.29, ALogP 5.61, HBA 1, HBD 2, PSA 27.82, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2ncccc2C(F)(F)F)C3)cc1
InChIKey: NGWHRUMEZXSPIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.36, ALogP 5.22, HBA 5, HBD 1, PSA 53.94, QED 0.57
Compound (SMILES): CCNC(=O)N1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nc(C)c(C)n5CC)c(Cl)c4)c3cc2OC)CC1
InChIKey: IPEMFBLSAREXQD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 677.27, ALogP 6.61, HBA 10, HBD 2, PSA 120.57, QED 0.16
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN(C)CCO
InChIKey: QEMHSTOIAUCOQF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 553.09, ALogP 5.09, HBA 10, HBD 2, PSA 108.46, QED 0.23
Compound (SMILES): O=C(O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)NC2=O
InChIKey: CGIUPYXYUUXSSJ-MVUYGMRSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.51, ALogP 5.27, HBA 4, HBD 2, PSA 88.52, QED 0.39
Compound (SMILES): CN1C(=O)[C@@]2(CC1c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)C[C@@H]2C(=O)O
InChIKey: INJZRGNTMDWYSJ-YDSPQXFFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 496.54, ALogP 5.61, HBA 4, HBD 1, PSA 79.73, QED 0.38
Compound (SMILES): O=C(O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc1)NC2=O
InChIKey: BFZXMIUWGSTUAL-WMKGGLNKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 464.52, ALogP 5.13, HBA 4, HBD 2, PSA 88.52, QED 0.41
Compound (SMILES): O=C(O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccncc4)nc4ccccc34)cc1)NC2=O
InChIKey: GYFNSMGKWXLJEX-RVFKSZKCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 465.51, ALogP 4.53, HBA 5, HBD 2, PSA 101.41, QED 0.43
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)c(Br)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNBYYNNSUGNUKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 451.17, ALogP 4.95, HBA 3, HBD 1, PSA 63.24, QED 0.72
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)cc1OC(F)(F)F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RFZLSIBCGIWYTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 456.27, ALogP 5.08, HBA 4, HBD 1, PSA 72.47, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)cc1C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AEQCRHHKHAEZJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.28, ALogP 4.06, HBA 4, HBD 1, PSA 87.03, QED 0.84
Compound (SMILES): CC(C)(C(=O)NCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WQUUZWCPEXVKMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.86, ALogP 3.21, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): CC(C)(C(=O)NCc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IXKFOAYMHDSEDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.29, ALogP 4, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CCOC(=O)C(CCc1nn[nH]n1)(CCc1nn[nH]n1)C(=O)OCC
InChIKey: BMFARTFMKGXVKG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.36, ALogP -0.61, HBA 10, HBD 2, PSA 161.52, QED 0.42
Compound (SMILES): O=P(O)(O)c1ccccc1OCCOc1ccccc1P(=O)(O)O
InChIKey: VYOQEFLMJZOSNJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.22, ALogP 0.75, HBA 4, HBD 4, PSA 133.52, QED 0.41
Compound (SMILES): O=S(=O)(O)c1ccccc1Nc1ccnc(Nc2ccccc2S(=O)(=O)O)n1
InChIKey: CGRNQQJRGPKWOA-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.44, ALogP 2.46, HBA 8, HBD 4, PSA 158.58, QED 0.43
Compound (SMILES): Cc1cc(C(=O)O)c(CSCc2cc(C(=O)O)c(C)o2)o1
InChIKey: IEWKDARHGVRUJJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): O=C(O)CCC1(CCC(=O)O)CCCCC1=O
InChIKey: JJECBKSUNXLESC-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.27, ALogP 1.85, HBA 3, HBD 2, PSA 91.67, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1
InChIKey: NWYDMOZVLPTBJI-FNORWQNLSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.38, ALogP 1.67, HBA 5, HBD 2, PSA 105.59, QED 0.74
Compound (SMILES): O=C(O)CCCNc1n[nH]c(=O)[nH]c1=O
InChIKey: IEFQSCKFGFPONZ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.18, ALogP -1.27, HBA 5, HBD 4, PSA 127.94, QED 0.45
Compound (SMILES): O=C(O)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIKey: KXUHDDGHQOKAAP-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.15, ALogP -2.12, HBA 4, HBD 4, PSA 132.12, QED 0.46
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: VWLSKCBAWSAIAM-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.33, ALogP 2.25, HBA 4, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): O=C(O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: UPWRPIZWKHGRFC-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.45, ALogP 3.78, HBA 8, HBD 3, PSA 164.42, QED 0.27
Compound (SMILES): O=S(=O)(O)CC(O)CSc1nc2ccccc2s1
InChIKey: ODFCBACQQKKDTR-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 305.4, ALogP 1.64, HBA 6, HBD 2, PSA 87.49, QED 0.64
Compound (SMILES): O=C(O)CSC1CCS(=O)(=O)C1
InChIKey: AJTOTGKRRDVGAK-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.28, ALogP -0.01, HBA 4, HBD 1, PSA 71.44, QED 0.71
Compound (SMILES): CCNC(=O)O[C@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: IYINYGZMZPUBOK-PZJWPPBQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 566.06, ALogP 5.63, HBA 8, HBD 3, PSA 97.4, QED 0.25
Compound (SMILES): CN(C)C(=O)O[C@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: YEIAMNOHYKXSFB-PZJWPPBQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 566.06, ALogP 5.59, HBA 8, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): O=C(O[C@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIKey: NKOJMDRKLJSOJR-JTHBVZDNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 608.09, ALogP 5.36, HBA 9, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1cc(Nc2cc(-c3ccccc3)ncn2)ccc1Cl
InChIKey: JDRNFLBYWNKJOF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.85, ALogP 3.91, HBA 5, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cc(Nc2cc(-c3ccccc3)ncn2)ccc1Br
InChIKey: JSYKRTSXODJXIS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 419.3, ALogP 4.02, HBA 5, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): COc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1NS(C)(=O)=O
InChIKey: RCANHPBTUVMERN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 370.43, ALogP 3.27, HBA 6, HBD 2, PSA 93.21, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4ncccc4C(F)(F)F)nc23)cc1
InChIKey: GPEVMFKXCXRAMQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.38, ALogP 6.01, HBA 7, HBD 2, PSA 75.62, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: PRUWCTHROOMUJJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.28, ALogP 6.9, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3nc(Nc4c(Cl)cccc4Cl)sc23)cc1
InChIKey: DKOMGKYYDKTXAI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 456.28, ALogP 6.9, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): FC(F)(F)c1ccc(Nc2cccc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: DRSOXCMNFQYUTQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.3, ALogP 8.11, HBA 4, HBD 2, PSA 36.95, QED 0.33
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1NCCCN(C)C
InChIKey: WWYUMKLLEQVAJT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 522.08, ALogP 5.76, HBA 9, HBD 2, PSA 91.03, QED 0.25
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1N(C)CCCN(C)C
InChIKey: HNQAZVSIDPRVTH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 536.11, ALogP 5.78, HBA 9, HBD 1, PSA 82.24, QED 0.27
Compound (SMILES): O=C(O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(C(F)(F)F)nc4ccccc34)cc1)NC2=O
InChIKey: HZAHYVUKQWSJHG-QKLBRSPYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 456.42, ALogP 4.48, HBA 4, HBD 2, PSA 88.52, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(C3C[C@@]4(C[C@@H]4C(=O)O)C(=O)N3)cc2)c2ccccc2n1
InChIKey: UULCKRRPZZHFCH-PBFVZKOQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 402.45, ALogP 3.77, HBA 4, HBD 2, PSA 88.52, QED 0.68
Compound (SMILES): O=C(O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4cccnc4)nc4ccccc34)cc1)NC2=O
InChIKey: HQSSUNUKWAZRMC-RVFKSZKCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 465.51, ALogP 4.53, HBA 5, HBD 2, PSA 101.41, QED 0.43