lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nccnc1C(=O)N/N=C/c1ccco1
InChIKey: WXWFKTCRHHDZGX-MKMNVTDBSA-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 231.22, ALogP 0.42, HBA 6, HBD 2, PSA 106.4, QED 0.59
Compound (SMILES): NC(=O)c1nnc2ccccc2c1N
InChIKey: FCYPWSQPDXUBPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Raji cells after 30 mins by HTRF assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 188.19, ALogP 0.31, HBA 4, HBD 2, PSA 94.89, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(N)c(C(N)=O)cc12
InChIKey: FTCRBMKEFJIWRX-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 21260 nM (pChEMBL 4.670000076293945)
Descriptors: MW 267.29, ALogP 1.41, HBA 5, HBD 2, PSA 99.82, QED 0.73
Compound (SMILES): O=C(NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Br)Nc1ccccc1
InChIKey: GSLFCLBARLUAMP-UHFFFAOYSA-N
Target: ATP phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN1
Assay: Inhibition of Mycobacterium tuberculosis HisG assessed as phosphoribosyl ATP production by spectrophotometry
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 424.17, ALogP 2.73, HBA 6, HBD 3, PSA 156.51, QED 0.51
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Cc1nccs1
InChIKey: WFWGXGWFVIRPEA-UHFFFAOYSA-N
Target: ATP phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN1
Assay: Inhibition of Mycobacterium tuberculosis HisG assessed as phosphoribosyl ATP production by spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.52, ALogP 4.57, HBA 7, HBD 0, PSA 68.63, QED 0.42
Compound (SMILES): Cl.OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZJIHMALTJRDNQI-VFQQELCFSA-N
Target: Killer cell lectin-like receptor subfamily B member 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27471
Assay: Activation of rat NKR-P1A
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Oc2ccc3ncccc3c2)n1)C(=O)OCC
InChIKey: AJNPGTVPEZEDBT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human intact polymorphonuclear leukocytes assessed as suppression of A23187-induced product formation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 460, ALogP 6.46, HBA 7, HBD 0, PSA 74.2, QED 0.11
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(=O)O
InChIKey: GFVINPFCXHFGPG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 444.99, ALogP 5.81, HBA 6, HBD 2, PSA 88, QED 0.17
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(=O)OCC
InChIKey: BFCFGUPNXICZMR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human intact polymorphonuclear leukocytes assessed as suppression of A23187-induced product formation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.04, ALogP 6.28, HBA 7, HBD 1, PSA 77, QED 0.11
Compound (SMILES): CCC#Cc1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: YKLSZNWGSXYNNL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 513.49, ALogP 6.35, HBA 5, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: GNVYTDPQYLDLJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 501.48, ALogP 6.5, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: PGENRRWCNZXZQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 515.51, ALogP 6.89, HBA 5, HBD 1, PSA 50.16, QED 0.29
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: OVCBVNXWJQGESU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 541.55, ALogP 7.13, HBA 5, HBD 1, PSA 50.16, QED 0.27
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C)cc1
InChIKey: XUMMBVXGIOJOPC-PWSUYJOCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.35, ALogP 0.29, HBA 5, HBD 1, PSA 83.91, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1
InChIKey: KATQZGNGQJYXSJ-KOLCDFICSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.32, ALogP -0.02, HBA 5, HBD 1, PSA 83.91, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](O)CN1S(C)(=O)=O
InChIKey: CHMKPIIZEKXJIC-RITPCOANSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 223.25, ALogP -1.45, HBA 5, HBD 1, PSA 83.91, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: QQBFTEIZJXNNOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 425.99, ALogP 4.85, HBA 5, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): Nc1scc(CN2CCN(c3ccc4c(c3)OCO4)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: VETJLOKKGTWBFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.97, ALogP 4.27, HBA 7, HBD 1, PSA 68.03, QED 0.58
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: GBEKMUYDTMZKOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 436.97, ALogP 4.41, HBA 6, HBD 1, PSA 73.36, QED 0.6
Compound (SMILES): Nc1scc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIKey: PIGHLLPGQFTIDD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 479.95, ALogP 5.56, HBA 5, HBD 1, PSA 49.57, QED 0.49
Compound (SMILES): CCCCN(C)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: HIAIOVQLZRQQSF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 368.86, ALogP 4.93, HBA 2, HBD 1, PSA 53.17, QED 0.5
Compound (SMILES): CCCCCN(C)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: QZIPMNYKUBXIGU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 382.89, ALogP 5.32, HBA 2, HBD 1, PSA 53.17, QED 0.34
Compound (SMILES): CCCCN(CC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: ARTTYZUCPJSJBC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 382.89, ALogP 5.32, HBA 2, HBD 1, PSA 53.17, QED 0.44
Compound (SMILES): CCOC(=O)CN(C(=O)c1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: DGZFABMGTRRPRQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 516.6, ALogP 3.85, HBA 7, HBD 2, PSA 118.18, QED 0.25
Compound (SMILES): COC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: ZQSJJTDVDYTSRZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 516.6, ALogP 3.61, HBA 7, HBD 3, PSA 126.97, QED 0.17
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(NC(=O)C(Cc3ccccc3)C(=O)O)ccc21
InChIKey: CLBIPVQEMSMMJN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 502.57, ALogP 3.52, HBA 6, HBD 4, PSA 137.97, QED 0.2
Compound (SMILES): OC1(c2ccc(-c3cccs3)cc2)CN2CCCCC2CO1
InChIKey: DXCCBGQUDIVOAH-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 315.44, ALogP 3.44, HBA 4, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CCOC(O)(c2ccc(-c3ccc(Br)s3)cc2)C1
InChIKey: QCTLNONBTPJDIT-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.27, ALogP 3.28, HBA 4, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CN1CC(O)(c2ccc(-c3ccc(Br)s3)cc2)OC2CCCCC21
InChIKey: GFRMFVSDSQREBC-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.36, ALogP 4.6, HBA 4, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): OC1(c2ccc(-c3ccc(Br)s3)cc2)CN2CCCCC2CO1
InChIKey: NQOYZHHHGSRJGT-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.33, ALogP 4.21, HBA 4, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CN1CCOC(O)(c2ccc(-c3nc4ccccc4s3)cc2)C1
InChIKey: PJEBUKBZVKAKLF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.42, ALogP 3.07, HBA 5, HBD 1, PSA 45.59, QED 0.79
Compound (SMILES): CN1CC(O)(c2ccc(-c3nc4ccccc4s3)cc2)OC2CCCCC21
InChIKey: MQFQMFCHONDGDU-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 380.51, ALogP 4.38, HBA 5, HBD 1, PSA 45.59, QED 0.72
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)nc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: UVNDVSUMHWZESZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 612.66, ALogP 5.18, HBA 11, HBD 1, PSA 112.86, QED 0.2
Compound (SMILES): O=c1c(C(c2ccc([N+](=O)[O-])cc2)n2ccnc2)coc2ccccc12
InChIKey: GQUCRMYPRQVAIK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 347.33, ALogP 3.54, HBA 6, HBD 0, PSA 91.17, QED 0.42
Compound (SMILES): CC(C)C(C)Nc1cc(-c2[nH]c(SC[C@H](O)CO)nc2-c2ccc(F)cc2)ccn1
InChIKey: REHAUQAQYJALOK-XPKAQORNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 430.55, ALogP 4.18, HBA 6, HBD 4, PSA 94.06, QED 0.38
Compound (SMILES): CC(C)C(C)Nc1cc(-c2[nH]c(SC[C@@H](O)CO)nc2-c2ccc(F)cc2)ccn1
InChIKey: REHAUQAQYJALOK-IBYPIGCZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.55, ALogP 4.18, HBA 6, HBD 4, PSA 94.06, QED 0.38
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c(SC[C@H](O)CO)nc2-c2ccc(F)cc2)ccn1
InChIKey: TZUIGVDFKLFBTP-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.5, ALogP 3.54, HBA 6, HBD 4, PSA 94.06, QED 0.43
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c(SC[C@@H](O)CO)nc2-c2ccc(F)cc2)ccn1
InChIKey: TZUIGVDFKLFBTP-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.5, ALogP 3.54, HBA 6, HBD 4, PSA 94.06, QED 0.43
Compound (SMILES): CC(C)C(C)Nc1cc(-c2[nH]c(SCCCO)nc2-c2ccc(F)cc2)ccn1
InChIKey: PKGCSMGQINZWAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.55, ALogP 5.21, HBA 5, HBD 3, PSA 73.83, QED 0.33
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: STLROCJHRRQOKA-UHFFFAOYSA-N
Target: ATP phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN1
Assay: Inhibition of Mycobacterium tuberculosis HisG assessed as phosphoribosyl ATP production by spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 446.49, ALogP 4.7, HBA 6, HBD 2, PSA 114.23, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2c(/N=N/c3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1
InChIKey: GDHWAXDSTKHEAZ-QURGRASLSA-N
Target: ATP phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN1
Assay: Inhibition of Mycobacterium tuberculosis HisG assessed as phosphoribosyl ATP production by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.41, ALogP 4.97, HBA 8, HBD 3, PSA 162.69, QED 0.17
Compound (SMILES): COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(c4cccs4)C3)C2c2cccs2)cc1
InChIKey: BAVQILLWTOOIGC-UHFFFAOYSA-N
Target: ATP phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN1
Assay: Inhibition of Mycobacterium tuberculosis HisG assessed as phosphoribosyl ATP production by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.63, ALogP 5.92, HBA 7, HBD 1, PSA 64.63, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCCOCOC2)cc1
InChIKey: LNGFUEZUSQANCV-DOEKTCAHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 564.7, ALogP 3.19, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOCOC2)cc1
InChIKey: LEJNWIFUYPPOMU-AYRHNUGRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 550.67, ALogP 2.8, HBA 8, HBD 2, PSA 123.63, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCCOCOC2)cc1
InChIKey: LNGFUEZUSQANCV-FXVJXKIMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 564.7, ALogP 3.19, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): O=CNc1cc(C(O)CNCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O
InChIKey: CFGOIPCVIXHOLU-BWZSZYTASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04274
Assay: Displacement of [125I](-)-iodopindolol from adrenergic beta2 receptor in Syrian hamster DDT1 MF2 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.49, ALogP -1.55, HBA 13, HBD 8, PSA 207.14, QED 0.09
Compound (SMILES): Nc1cc(C(O)CNCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O
InChIKey: RPMDHKHPAGEKMG-UEXBNONGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04274
Assay: Displacement of [125I](-)-iodopindolol from adrenergic beta2 receptor in Syrian hamster DDT1 MF2 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.48, ALogP -1.54, HBA 13, HBD 8, PSA 204.06, QED 0.1
Compound (SMILES): O=CNc1cc(C(O)CNCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O
InChIKey: BUDKUWZRNIESPK-OPIJFSDVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04274
Assay: Displacement of [125I](-)-iodopindolol from adrenergic beta2 receptor in Syrian hamster DDT1 MF2 cells
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 517.54, ALogP -0.77, HBA 13, HBD 8, PSA 207.14, QED 0.08
Compound (SMILES): Nc1cc(C(O)CNCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O
InChIKey: GOLWWZBJPUAEDB-SYDIUPFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04274
Assay: Displacement of [125I](-)-iodopindolol from adrenergic beta2 receptor in Syrian hamster DDT1 MF2 cells
Measurement: Ki = 4314 nM (pChEMBL 5.369999885559082)
Descriptors: MW 489.53, ALogP -0.76, HBA 13, HBD 8, PSA 204.06, QED 0.1
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(C3CCC(N)=NC3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: JLKDEEFFWQESQM-YNMFNDETSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 553.73, ALogP 1.68, HBA 7, HBD 5, PSA 180.75, QED 0.22
Compound (SMILES): Cc1nccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)n1
InChIKey: DCUSGCCZHGGHAR-SANMLTNESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 549.7, ALogP 2.21, HBA 7, HBD 4, PSA 168.15, QED 0.22
Compound (SMILES): NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(CN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: FHYYSYMCUOCQDL-DEOSSOPVSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 530.7, ALogP 0.91, HBA 7, HBD 5, PSA 173.64, QED 0.27
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N(CCO)CCO
InChIKey: FWCLJWFPOGWWGB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 344.2, ALogP 1.81, HBA 4, HBD 3, PSA 89.45, QED 0.75
Compound (SMILES): CC(C)CNC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: BYIWWNFPZQURQP-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.2, ALogP 3.77, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): CC(C)CCNC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: HXGRLHIMYKDBTK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 326.23, ALogP 4.16, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: GHDFQSNRQTWWIV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.2, ALogP 3.87, HBA 2, HBD 1, PSA 48.99, QED 0.93
Compound (SMILES): O=C(NCCCO)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: ZVDOMRPIIXYELY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 332.16, ALogP 2.63, HBA 3, HBD 3, PSA 78.01, QED 0.58
Compound (SMILES): O=C(c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1)N(CCO)CCO
InChIKey: LHAWYJFPZZTEGO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 362.19, ALogP 1.95, HBA 4, HBD 3, PSA 89.45, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(-c3ccccc3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1Cl
InChIKey: HKSXTWRWGKQASJ-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 566.82, ALogP 9.22, HBA 6, HBD 2, PSA 62.73, QED 0.22
Compound (SMILES): CSc1nc(Nc2ccc(C(F)(F)F)c(Cl)c2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: KAHKFGHCZCZCQA-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 536.82, ALogP 8.27, HBA 7, HBD 2, PSA 62.73, QED 0.2
Compound (SMILES): CS(=O)(=O)c1nc(Nc2ccc(C(F)(F)F)c(Cl)c2)c2nc(Nc3c(Cl)cccc3Cl)sc2n1
InChIKey: VVBMATGPKFVLBV-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 568.82, ALogP 6.96, HBA 8, HBD 2, PSA 96.87, QED 0.25
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: RFNPVIJJFNCWFA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 511.36, ALogP 7.11, HBA 7, HBD 2, PSA 65.97, QED 0.3
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3ccc4oc(-c5ccccc5O)cc(=O)c4c3)ccc12
InChIKey: CJCZALRHRMPKCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.47, ALogP 6.44, HBA 7, HBD 2, PSA 110.11, QED 0.29
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)c(C)c1NC(=O)Nc1ccccc1
InChIKey: ZONLNFCQXFMPRB-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.47, ALogP 3.72, HBA 4, HBD 2, PSA 91.65, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)Nc1coc(S(=O)(=O)N2CCCCC2)c1
InChIKey: SJQNVILBHIEWSY-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.41, ALogP 3.1, HBA 4, HBD 2, PSA 91.65, QED 0.89
Compound (SMILES): Cc1[nH]c(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccccc1
InChIKey: YXUDTFWOGQONTM-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.46, ALogP 3.14, HBA 3, HBD 3, PSA 94.3, QED 0.78
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2)cc(S(=O)(=O)N2CCCCC2)n1C
InChIKey: RJMOQFZPDXQREC-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.48, ALogP 3.15, HBA 4, HBD 2, PSA 83.44, QED 0.86
Compound (SMILES): Cn1nc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccccc1
InChIKey: YTGOQZGHNWFRQP-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.44, ALogP 2.24, HBA 5, HBD 2, PSA 96.33, QED 0.87
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCCN(S(=O)(=O)c5cccs5)C4)cc3)sc2c1
InChIKey: ZSRPHOWZPKMZJN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.67, ALogP 5.37, HBA 6, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CN(S(=O)(=O)c5cccs5)C4)cc3)sc2c1
InChIKey: DYQAMJZBBRPHEQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 469.61, ALogP 4.59, HBA 6, HBD 1, PSA 79.37, QED 0.46
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)C4)cc3)sc2c1
InChIKey: GPJJUWALCWFLAW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 483.64, ALogP 4.98, HBA 6, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CC4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1
InChIKey: XUPZMBHAILVOPZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.69, ALogP 5.76, HBA 6, HBD 1, PSA 79.37, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccc(Cl)cc3s2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: ZYYFZOHIGWACKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.09, ALogP 5.72, HBA 6, HBD 1, PSA 79.37, QED 0.37
Compound (SMILES): COc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1
InChIKey: YMAXRYVMSAPPFT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 513.67, ALogP 5.07, HBA 7, HBD 1, PSA 88.6, QED 0.39
Compound (SMILES): Cc1cccc2sc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)nc12
InChIKey: YFSJSEQQUOXJSS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.67, ALogP 5.37, HBA 6, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): COc1cccc2sc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)nc12
InChIKey: RNXVEWJEICSYKI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 513.67, ALogP 5.07, HBA 7, HBD 1, PSA 88.6, QED 0.39
Compound (SMILES): NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2ccc(CN)cc2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: WLGUYBBQGLSJOT-DEOSSOPVSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 530.7, ALogP 0.91, HBA 7, HBD 5, PSA 173.64, QED 0.27
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)O
InChIKey: HVRPIHVDCLVETM-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 307.73, ALogP 2.91, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1CC(=O)O
InChIKey: IHFUSXYHVGXRLX-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 279.32, ALogP 2.32, HBA 4, HBD 2, PSA 79.53, QED 0.85
Compound (SMILES): O=C(O)CCSc1nnc(SCCC(=O)O)s1
InChIKey: NQNRYGGKRLWMRV-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 294.38, ALogP 1.67, HBA 7, HBD 2, PSA 100.38, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)c1nnc(SCc3ccc(CC(=O)O)cc3)nc1n2C(=O)O
InChIKey: QVMJVFSHVPPKCP-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.44, ALogP 3.73, HBA 7, HBD 2, PSA 118.2, QED 0.48
Compound (SMILES): O=C(NCCO)c1cc(-c2ccc(Cl)c(Cl)c2Cl)n[nH]1
InChIKey: NQORNRXANZIMLI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds inhibiting TNAP in the absence of phosphate acceptor performed in a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1659, AID518]
Measurement: IC50 = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 334.59, ALogP 2.76, HBA 3, HBD 3, PSA 78.01, QED 0.75
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc(Sc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1
InChIKey: LACLXLZSEHMSBB-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 458.47, ALogP 3.77, HBA 6, HBD 3, PSA 146.04, QED 0.48
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1
InChIKey: KZRHRPKYHRQAHF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.4, ALogP 3.41, HBA 6, HBD 3, PSA 155.27, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S
InChIKey: RQSLTVUOPFHVJT-QXMHVHEDSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 378.39, ALogP 0.77, HBA 6, HBD 2, PSA 115.22, QED 0.58
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCCC3)nc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: HVPAIQVFVDQDHF-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 525.39, ALogP 7.5, HBA 7, HBD 2, PSA 65.97, QED 0.28
Compound (SMILES): Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)oc1C
InChIKey: FKVLAYSMOHAFOJ-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 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: CWAGPBPLOYGROC-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 265.26, ALogP 0.66, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C(=O)O
InChIKey: FIASMFAPYPCVCK-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 343.36, ALogP 0.88, HBA 5, HBD 2, PSA 121.21, QED 0.81
Compound (SMILES): O=C(O)CCn1c(=O)oc2cc(S(=O)(=O)O)ccc21
InChIKey: AJDZBNLDJRQBKB-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 287.25, ALogP 0.32, HBA 6, HBD 2, PSA 126.81, QED 0.77
Compound (SMILES): O=C(O)CC(CC(=O)Nc1nnn[nH]1)c1ccccc1
InChIKey: UGHHCYZCMXVDJW-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 275.27, ALogP 0.79, HBA 5, HBD 3, PSA 120.86, QED 0.72
Compound (SMILES): COc1cc(-c2nn[nH]n2)ccc1OCC(=O)O
InChIKey: QVDZHBYMLDBPKU-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 250.21, ALogP 0.34, HBA 6, HBD 2, PSA 110.22, QED 0.79
Compound (SMILES): O=S(=O)(c1cc(S(=O)(=O)N2CCOCC2)c2n[n+]3c4cc(S(=O)(=O)N5CCOCC5)cc(S(=O)(=O)N5CCOCC5)c4[n-]n3c2c1)N1CCOCC1
InChIKey: OZHMFZKKNAIIBB-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 804.91, ALogP -2.73, HBA 14, HBD 0, PSA 221.94, QED 0.17
Compound (SMILES): CCOC(=O)c1cnc(SC(C)C(=O)O)nc1N
InChIKey: CPOUHWHCIAPFJH-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 271.3, ALogP 0.8, HBA 7, HBD 2, PSA 115.4, QED 0.46
Compound (SMILES): CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1
InChIKey: GFVWUFLAAIVQJT-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 362.43, ALogP 0.04, HBA 5, HBD 1, PSA 112.06, QED 0.79
Compound (SMILES): Cc1nc(NC(=O)c2ccco2)sc1C(=O)O
InChIKey: PTLGOOWEAHEWJQ-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 252.25, ALogP 2, HBA 5, HBD 2, PSA 92.43, QED 0.87
Compound (SMILES): CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1cccs1
InChIKey: VBYUCPWUCHFUAW-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 297.36, ALogP 2.27, HBA 4, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIKey: JPNGZTYUIDWKCY-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 326.35, ALogP 3.05, HBA 3, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nnc(CSc2nnc(-c3ccccc3O)o2)o1
InChIKey: VYGUJAYAWPIQTM-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 397.37, ALogP 3.69, HBA 10, HBD 1, PSA 141.21, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nnc(CSc2nc(-c3ccccc3O)n[nH]2)o1
InChIKey: GETWUINWRHQGJD-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 396.39, ALogP 3.43, HBA 9, HBD 2, PSA 143.86, QED 0.28
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)S(=O)(=O)c1ccccc1
InChIKey: NZBQCFWHDVKIOX-FOWTUZBSSA-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 380.38, ALogP 4.19, HBA 6, HBD 0, PSA 114.21, QED 0.37
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N1CCCC1
InChIKey: UWJPJMSBKPGVAN-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 368.46, ALogP 1.02, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nnc(C)s1
InChIKey: ZMDIXSKMBXXWHA-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 386.51, ALogP 2.95, HBA 8, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: QHHBTRNZFJQIHP-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 376.43, ALogP 2.67, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): Cc1c(OS(=O)(=O)c2ccccc2)cccc1OS(=O)(=O)c1ccccc1
InChIKey: ZLTZUHLSWHJSIP-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 404.47, ALogP 3.53, HBA 6, HBD 0, PSA 86.74, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CN3CCCCC3)c(Cl)c2)cc1
InChIKey: VIGPRBKXNBKOQK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.95, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCCCC3)n2-c2ccccc2)n1
InChIKey: FHADQGLDVJBNAG-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 454.63, ALogP 4.07, HBA 8, HBD 0, PSA 76.8, QED 0.39
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)CSc2nnnn2CC)cc1
InChIKey: CFVDNAYZPGZWRS-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 363.44, ALogP 2.38, HBA 8, HBD 1, PSA 99, QED 0.41
Compound (SMILES): C=CCSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1C
InChIKey: CZZFSTGUUJJIAA-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 324.43, ALogP 2.13, HBA 6, HBD 1, PSA 76.88, QED 0.65
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)Nc1ccccc1
InChIKey: NLOPQWIRDMJABG-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06000
Assay: Inhibition of Lipoprotein lipase from adipose tissue of rat
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.45, ALogP 2.66, HBA 4, HBD 2, PSA 87.74, QED 0.86
Compound (SMILES): CC1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)Nc5nccs5)nnc4c23)C1
InChIKey: KBXUHPOGANXSRL-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 456.62, ALogP 4.53, HBA 9, HBD 1, PSA 85.07, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)CCc3ccccc3)s2)cc1
InChIKey: OHHXRRYMBUZERK-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 415.54, ALogP 3.43, HBA 6, HBD 1, PSA 89.02, QED 0.61
Compound (SMILES): CS(=O)(=O)NCc1nnc(SCC(=O)N2CCCCCC2)n1-c1ccc(F)cc1
InChIKey: DKPHFVZVJVWBBT-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 441.55, ALogP 1.95, HBA 7, HBD 1, PSA 97.19, QED 0.66
Compound (SMILES): CC(C)c1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)s1
InChIKey: ATXSQAJQXNRCIO-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 398.49, ALogP 2.59, HBA 6, HBD 1, PSA 92.26, QED 0.84
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCc1ccncc1
InChIKey: VEEJPDLOAWOCBU-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 405.48, ALogP 1.11, HBA 6, HBD 1, PSA 97.83, QED 0.74
Compound (SMILES): CCS(=O)(=O)Nc1cc2c(C(C)=O)c(C)n(S(=O)(=O)CC)c2cc1C
InChIKey: GEGQEXQHAWFRTN-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 386.5, ALogP 2.42, HBA 6, HBD 1, PSA 102.31, QED 0.77
Compound (SMILES): CCS(=O)(=O)Nc1cc2c(cc1C)C(S(=O)(=O)CC)C1=C2CCC1
InChIKey: AOMKCRJMSDVDNG-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 369.51, ALogP 3.18, HBA 4, HBD 1, PSA 80.31, QED 0.86
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(Cl)c3)c2n1
InChIKey: JIVWIVUKEAZKOR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 326.75, ALogP 2.77, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Cc1ccccc1Cn1nnc2c(-c3ccco3)nc(N)nc21
InChIKey: ZEXBXLMNEHIVEJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand from human recombinant adenosine A3 receptor at 21 degC after 60 mins by cell-based microplate scintillation counting
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 306.33, ALogP 2.42, HBA 7, HBD 1, PSA 95.65, QED 0.62