lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]cnc2c(CN[C@@H](CO)[C@@H](O)CO)c[nH]c12
InChIKey: CGYSFECPLYEOMH-YUMQZZPRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(C#N)c4)CC3)cc2)CCN1
InChIKey: BVWALIIZZWACOM-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli using 7BQ substrate by time dependent inhibition assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 431.58, ALogP 3, HBA 5, HBD 2, PSA 71.4, QED 0.74
Compound (SMILES): CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O
InChIKey: FIJWNTPHEHDJQG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by fluorescence polarization competition immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 524.63, ALogP 4.11, HBA 8, HBD 2, PSA 101.38, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CNCCO)c[nH]c12
InChIKey: QDUZWIFNOWYPLN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 208.22, ALogP -0.67, HBA 4, HBD 4, PSA 93.8, QED 0.5
Compound (SMILES): CN(Cc1c[nH]c2c(=O)[nH]cnc12)CC(CO)CO
InChIKey: AOFDJZQAOKXDRB-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 266.3, ALogP -0.72, HBA 5, HBD 4, PSA 105.24, QED 0.55
Compound (SMILES): O=c1[nH]cnc2c(CNC[C@H](O)CO)c[nH]c12
InChIKey: IJHZSCKDZFXYFB-ZETCQYMHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 238.25, ALogP -1.31, HBA 5, HBD 5, PSA 114.03, QED 0.44
Compound (SMILES): O=c1[nH]cnc2c(CN[C@H](CO)[C@@H](O)CO)c[nH]c12
InChIKey: CGYSFECPLYEOMH-SFYZADRCSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CN[C@@H](CO)[C@H](O)CO)c[nH]c12
InChIKey: CGYSFECPLYEOMH-JGVFFNPUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1
InChIKey: SLVAPEZTBDBAPI-GDLZYMKVSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.65, ALogP 5.12, HBA 8, HBD 1, PSA 102.5, QED 0.43
Compound (SMILES): COc1ccc2nc(-c3ccc(F)cc3)sc2c1
InChIKey: FFMONRZWRJLZNE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by competitive inhibition assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 259.31, ALogP 4.11, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): O=c1[nH]cnc2c(CNCC(CO)CO)c[nH]c12
InChIKey: AZMNDLXJAAHUEZ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 252.27, ALogP -1.06, HBA 5, HBD 5, PSA 114.03, QED 0.45
Compound (SMILES): O=c1[nH]cnc2c(CNCCCCO)c[nH]c12
InChIKey: MSCWSDJZNTUVBG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 236.28, ALogP 0.11, HBA 4, HBD 4, PSA 93.8, QED 0.54
Compound (SMILES): O=c1[nH]cnc2c(CNC[C@H](O)[C@H](O)CO)c[nH]c12
InChIKey: NSEGFCCGYNYXFR-JGVFFNPUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CNCC(O)C(O)CO)c[nH]c12
InChIKey: NSEGFCCGYNYXFR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 268.27, ALogP -1.95, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CN(CCO)C[C@@H](O)CO)c[nH]c12
InChIKey: LNNMXGVBXFJDJN-SECBINFHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 282.3, ALogP -1.6, HBA 6, HBD 5, PSA 125.47, QED 0.42
Compound (SMILES): O=c1[nH]cnc2c(CN(CCO)C[C@H](O)CO)c[nH]c12
InChIKey: LNNMXGVBXFJDJN-VIFPVBQESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 282.3, ALogP -1.6, HBA 6, HBD 5, PSA 125.47, QED 0.42
Compound (SMILES): CN(Cc1c[nH]c2c(=O)[nH]cnc12)CC(O)CCO
InChIKey: XOFNJPVVVPIKSR-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 266.3, ALogP -0.57, HBA 5, HBD 4, PSA 105.24, QED 0.56
Compound (SMILES): O=c1[nH]cnc2c(CNCC(CO)C(O)CO)c[nH]c12
InChIKey: MXMZHPBJYLDKFX-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 282.3, ALogP -1.7, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1
InChIKey: DKMACHNQISHMDN-RPLLCQBOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of OX1 receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 512.57, ALogP 5.74, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: FCDNRJDHYPWDHC-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of ABCC2 overexpressed in MDCK cells at 100 uM by flow cytometric-based chloromethylfluorescein-diacetate accumulation assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 644.73, ALogP 6.14, HBA 8, HBD 2, PSA 119.09, QED 0.17
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cnc(C)cn1
InChIKey: MMLZVVUSFLUJIM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 609.68, ALogP 4.69, HBA 9, HBD 2, PSA 131.98, QED 0.25
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cnccn1
InChIKey: XFRXCSTXTDDQQT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 595.66, ALogP 4.39, HBA 9, HBD 2, PSA 131.98, QED 0.26
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cccnc1
InChIKey: PLGXAYFAOKJBKP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 594.67, ALogP 4.99, HBA 8, HBD 2, PSA 119.09, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(NC(=O)c4cnc5ccccc5c4)c3)cc1)CC2
InChIKey: NCKBFOUPAZMEMD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 600.72, ALogP 6.67, HBA 6, HBD 2, PSA 92.79, QED 0.2
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: NVFAURZVYMEWBH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in african green monkey CV1 cells co-expressing ECRE with RXR co-factor by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.45, ALogP 4.78, HBA 3, HBD 1, PSA 62.4, QED 0.62
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: GWNVDXQDILPJIG-NXOLIXFESA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Agonist activity at human CysLT2 receptor
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 625.78, ALogP 2.78, HBA 8, HBD 7, PSA 216.35, QED 0.04
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: GWNVDXQDILPJIG-YKRBYRBKSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake (E217betaG: 0.055 uM) in membrane vesicles from Mrp2-expressing Sf9 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 625.79, ALogP 2.78, HBA 8, HBD 7, PSA 216.35, QED 0.04
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: OTZRAYGBFWZKMX-FRFVZSDQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Agonist activity at human CysLT1 receptor
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 439.62, ALogP 4.31, HBA 5, HBD 4, PSA 120.85, QED 0.14
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: INASOKQDNHHMRE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at gal-GR expressed in african green monkey CV1 cells co-expressing MH100 by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.47, ALogP 5.17, HBA 3, HBD 1, PSA 62.4, QED 0.57
Compound (SMILES): CC[C@@]1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: TWHRAFICIVSMBQ-MHZLTWQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 V179D mutant at enzyme-DNA-dNTP tertiary complex state
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): Clc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: GEYFXQNOTPBYPC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.73, ALogP 4.62, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): COc1ccc2nc(-c3cccc(F)c3)sc2c1
InChIKey: CNWQKRDSDVNTGK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.31, ALogP 4.11, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1ccc2nc(-c3ccccc3F)sc2c1
InChIKey: PPGLEUILAOUYQO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.31, ALogP 4.11, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1ccc2nc(-c3ccc(F)cc3Cl)sc2c1
InChIKey: CABYYOSJFIVJAB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.75, ALogP 4.76, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1ccc2nc(-c3ccc(Cl)cc3)sc2c1
InChIKey: IAOQAZIOISGMFF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.76, ALogP 4.63, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): C=CCNC(=S)N/N=C(\C)c1ccccn1
InChIKey: FDKSOUXJZSXTHD-NTEUORMPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 234.33, ALogP 1.46, HBA 3, HBD 2, PSA 49.31, QED 0.36
Compound (SMILES): CCC1(c2ccc(COc3ccccc3)cc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: IQCKIMSFZBKREW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase p66/p51 Y181I mutant expressed in Escherichia coli JM109
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 5.33, HBA 5, HBD 0, PSA 53.35, QED 0.45
Compound (SMILES): CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: IOZGSYPNQLLINU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase p66/p51 K103N mutant expressed in Escherichia coli JM109
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.92, ALogP 5.99, HBA 5, HBD 0, PSA 53.35, QED 0.38
Compound (SMILES): CC[C@@]1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: IOZGSYPNQLLINU-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 at free enzyme state
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 444.92, ALogP 5.99, HBA 5, HBD 0, PSA 53.35, QED 0.38
Compound (SMILES): COc1ccc2nc(-c3ccccc3OCc3ccccc3)sc2c1
InChIKey: MKIQDTJDBXKKGU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.44, ALogP 5.55, HBA 4, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): COc1ccc(-c2nc3ccc(OC)cc3s2)cc1
InChIKey: IJPKHBPIYXFMJD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc2nc(-c3ccccc3OC)sc2c1
InChIKey: FBZBVYGYNCRHEM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc2nc(-c3ccc(OC)c(OC)c3)sc2c1
InChIKey: LMIFHJSJHRRMRS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.37, ALogP 3.99, HBA 5, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): NC(=S)N/N=C\c1c[nH]c2ccccc12
InChIKey: RZOVCYGQNDYSCH-MLPAPPSSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 218.29, ALogP 1.33, HBA 2, HBD 3, PSA 66.2, QED 0.4
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccccc1F
InChIKey: YWSZRAHHUHWDDC-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.39, ALogP 4.03, HBA 4, HBD 1, PSA 76.11, QED 0.88
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIKey: BANZCZOAIOMHOB-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.49, ALogP 4.62, HBA 5, HBD 1, PSA 76.11, QED 0.78
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIKey: JYORIGWCMGDEFO-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.42, ALogP 3.9, HBA 5, HBD 1, PSA 85.34, QED 0.88
Compound (SMILES): COc1ccc2nc(-c3cccc(NC(C)=O)c3)sc2c1
InChIKey: NAHRURPJGNWBRP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.37, ALogP 3.93, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1ccc2nc(-c3cccc(C)c3)sc2c1
InChIKey: FWSNNNJEXXLSCD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.34, ALogP 4.28, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: AOPZIJQISHFZBN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.31, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1ccccc1-c1nc2ccccc2s1
InChIKey: UAKADWQYPAMUOJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.31, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
InChIKey: NSOFETGRKBREDS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 468.85, ALogP 4.79, HBA 6, HBD 2, PSA 99.24, QED 0.44
Compound (SMILES): CN(c1ccc(O)cc1)c1nc(-c2ccccc2)cs1
InChIKey: XDKOSPFALAXPJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.37, ALogP 4.28, HBA 4, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): O=C(Cn1nnc(-c2ccncc2)n1)Nc1ccc2c(c1)CCC2
InChIKey: IAAWEMZTVNQNIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.36, ALogP 1.86, HBA 6, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: PQDSLWSIZBTHRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.43, ALogP 3, HBA 6, HBD 2, PSA 95.12, QED 0.62
Compound (SMILES): COc1cc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccccc2)c(Cl)c(Br)c1O
InChIKey: OHMNTNAGTIOSPP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 487.74, ALogP 4.53, HBA 7, HBD 2, PSA 106.32, QED 0.56
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: WOGBCQGCWMTUEA-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.4, ALogP 3.8, HBA 6, HBD 1, PSA 119.25, QED 0.63
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc2c(c1)OCO2
InChIKey: OTRJNIHEVIHBKY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.41, ALogP 3.62, HBA 6, HBD 1, PSA 94.57, QED 0.85
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)c1OC
InChIKey: XUSIDXWGJKBKNQ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 3.91, HBA 6, HBD 1, PSA 94.57, QED 0.83
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cccs1
InChIKey: GEMOXYJUYDPQOV-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.43, ALogP 3.96, HBA 5, HBD 1, PSA 76.11, QED 0.89
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(Br)cs1
InChIKey: AMMDDTYBULUBRG-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Displacement of [3H]D-Asp from human EAAT2 receptor expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.32, ALogP 4.72, HBA 5, HBD 1, PSA 76.11, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FOURLJNIFQPOFD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 236.3, ALogP 3.83, HBA 3, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): c1ccc(-c2noc(-c3ccncc3)n2)nc1
InChIKey: PGEZOHXBGGUGOZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by noncompetitive inhibition assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 224.22, ALogP 2.19, HBA 5, HBD 0, PSA 64.7, QED 0.67
Compound (SMILES): c1ccc(-c2noc(-c3ccco3)n2)nc1
InChIKey: MKZUFQNXBHOCHV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive KinaseGlo luminescent assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): O=C(Oc1nc(-c2ccccn2)no1)c1ccc(-c2ccccc2)cc1
InChIKey: QVEWIBAYDQPJFL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive KinaseGlo luminescent assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 4.02, HBA 6, HBD 0, PSA 78.11, QED 0.52
Compound (SMILES): COc1ccccc1-c1nc(-c2ccccn2)no1
InChIKey: JCQQRWFKXLYVTR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive KinaseGlo luminescent assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): CCOC(=O)/C=C1\SC(N2CCCCC2)C(=O)N1C
InChIKey: ZCKKHYXUQFTBIK-KTKRTIGZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.38, ALogP 1.41, HBA 5, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
InChIKey: LHHGDZSESBACKH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.64, ALogP 4.62, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C
InChIKey: LVWZTYCIRDMTEY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.36, ALogP 0.77, HBA 6, HBD 1, PSA 84.54, QED 0.84
Compound (SMILES): CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I
InChIKey: BAQCROVBDNBEEB-UBYUBLNFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 789.1, ALogP -0.03, HBA 8, HBD 6, PSA 168.66, QED 0.23
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-]
InChIKey: NEDVJZNVOSNSHF-KUMOIWDRSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CN(C)C(=O)Nc1ccc(Cl)cc1
InChIKey: BMLIZLVNXIYGCK-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 198.65, ALogP 2.43, HBA 1, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
InChIKey: CIDUJQMULVCIBT-MQDUPKMGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.59, ALogP -3.2, HBA 12, HBD 8, PSA 199.73, QED 0.18
Compound (SMILES): CC(C)(N)Cc1ccccc1
InChIKey: DHHVAGZRUROJKS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.24, ALogP 1.97, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): NNc1ccccc1
InChIKey: HKOOXMFOFWEVGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: DRUGMATRIX: Cyclooxygenase COX-2 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 2, PSA 38.05, QED 0.42
Compound (SMILES): C#CC1(OC(N)=O)CCCCC1
InChIKey: GXRZIMHKGDIBEW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 167.21, ALogP 1.42, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
InChIKey: GKQPCPXONLDCMU-CCEZHUSRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 5687 nM (pChEMBL 5.25)
Descriptors: MW 455.55, ALogP 4.4, HBA 7, HBD 1, PSA 90.93, QED 0.37
Compound (SMILES): CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
InChIKey: CESYKOGBSMNBPD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.24, ALogP 0.6, HBA 5, HBD 2, PSA 109.57, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: PVHUJELLJLJGLN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.37, ALogP 2.57, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: MKPDWECBUAZOHP-AFYJWTTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.47, ALogP 1.75, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O
InChIKey: FPVKHBSQESCIEP-JQCXWYLXSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human erythrocytes ADA assessed as reduction in formation of inosine using adenosine as substrate
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 268.27, ALogP -1.18, HBA 8, HBD 4, PSA 112.13, QED 0.54
Compound (SMILES): CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
InChIKey: IPVQLZZIHOAWMC-QXKUPLGCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.47, ALogP 1.94, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: GSWRTFGMHRKLKT-AREMUKBSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 604.71, ALogP 2.01, HBA 8, HBD 4, PSA 185.2, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)CC(=O)NO)cc1
InChIKey: QVAVQQVTOJMLHH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 318.31, ALogP -0.72, HBA 6, HBD 3, PSA 133.24, QED 0.45
Compound (SMILES): O=C(O)CN(CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: ZRAUMSIZBNBIFE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 380.38, ALogP 1.06, HBA 6, HBD 3, PSA 133.24, QED 0.46