lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)c1ccc(Br)cc1
InChIKey: QPKBOSLBNMSUAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 600.29, ALogP 5.44, HBA 5, HBD 2, PSA 117.98, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)n(C(=O)c4ccccc4)c(-c4ccccc4)nc32)cc1
InChIKey: RMAKRKCLVDKPKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 625.5, ALogP 5.62, HBA 7, HBD 1, PSA 117.05, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)n(C(=O)c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)nc32)cc1
InChIKey: KASAXVUFAAEBGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 694.39, ALogP 6.93, HBA 7, HBD 1, PSA 117.05, QED 0.21
Compound (SMILES): O=C(N[C@@H]1CCCc2ccc(/N=C/N3CCCCCC3)cc21)c1ccc(Br)cc1
InChIKey: UJUHTFHNGFYZGT-NWJFTTBMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.41, ALogP 5.79, HBA 2, HBD 1, PSA 44.7, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CSCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: OVJFQPIFXZBDKN-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.56, ALogP 2.38, HBA 4, HBD 5, PSA 128.3, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: TVFIUFWZBUOQNV-FQEVSTJZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.52, ALogP 2.82, HBA 3, HBD 5, PSA 128.3, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: WQGSJOUVABNUDY-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.51, ALogP 1.24, HBA 4, HBD 6, PSA 140.33, QED 0.18
Compound (SMILES): Cc1nc(C(c2ccccc2)c2ccccc2)oc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: RJOLGHACSYBAFP-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.51, ALogP 2.61, HBA 5, HBD 5, PSA 154.33, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nc(C(c2ccccc2)c2ccccc2)no1)C(=O)O
InChIKey: WIMNRNLYGLYHJF-INIZCTEOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.47, ALogP 1.7, HBA 6, HBD 5, PSA 167.22, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1noc(C(c2ccccc2)c2ccccc2)n1)C(=O)O
InChIKey: WGOLVFJPSBVXMS-INIZCTEOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.47, ALogP 1.7, HBA 6, HBD 5, PSA 167.22, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nnc(C(c2ccccc2)c2ccccc2)o1)C(=O)O
InChIKey: XVLXSGJIEVEISG-INIZCTEOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.47, ALogP 1.7, HBA 6, HBD 5, PSA 167.22, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1oc(C(c2ccccc2)c2ccccc2)nc1-c1ccccc1)C(=O)O
InChIKey: DAFWJIQCPWKKEK-QFIPXVFZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity against C3AR in HMDMs assessed as inhibition of C3a-induced intracellular calcium release by Fluo-3 AM dye based FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 511.58, ALogP 3.97, HBA 5, HBD 5, PSA 154.33, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nc(C(c2ccccc2)c2ccccc2)[nH]c1-c1ccccc1)C(=O)O
InChIKey: UGZOTXNTWGANNE-QFIPXVFZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity against C3AR in HMDMs assessed as increase in intracellular calcium release by Fluo-3 AM dye based FLIPR assay relative to 1 uM C3a
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 510.6, ALogP 3.7, HBA 4, HBD 6, PSA 156.98, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1c[nH]c(C(c2ccccc2)c2ccccc2)n1)C(=O)O
InChIKey: VQSBEOLLSPCBBL-KRWDZBQOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity against C3AR in HMDMs assessed as increase in intracellular calcium release by Fluo-3 AM dye based FLIPR assay relative to 1 uM C3a
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.5, ALogP 2.04, HBA 4, HBD 6, PSA 156.98, QED 0.16
Compound (SMILES): Cc1[nH]c(C(c2ccccc2)c2ccccc2)nc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: RFBOIZXPIAOMAX-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity against C3AR in HMDMs assessed as increase in intracellular calcium release by Fluo-3 AM dye based FLIPR assay relative to 1 uM C3a
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.53, ALogP 2.34, HBA 4, HBD 6, PSA 156.98, QED 0.16
Compound (SMILES): Cc1c(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)nc(C(c2ccccc2)c2ccccc2)n1C
InChIKey: PEHKXYVHFLFHLR-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity against C3AR in HMDMs assessed as increase in intracellular calcium release by Fluo-3 AM dye based FLIPR assay relative to 1 uM C3a
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.55, ALogP 2.35, HBA 5, HBD 5, PSA 146.12, QED 0.18
Compound (SMILES): Cc1nc(NC(=O)c2cc(CNC(=O)C(C)C)cnc2C(F)F)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: BZYSILFNUIGABU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 495.45, ALogP 5.26, HBA 4, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): COCc1nc2c(C(=O)Nc3cccc(Cl)c3C)cc(NC(=O)c3c(Cl)cccc3C(F)(F)F)cc2[nH]1
InChIKey: CWUCHFDQGIOAID-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition Assay: mPGES-1 microsome fractions were prepared from CHO-K1 cells transiently transfected with plasmid encoding the human mPGES-1cDNA. Microsomes were diluted with potassium phosphate buffer containing reduced glutathione (pH7.4), and DMSO containing test compound or DMSO alone was added (such that DMSO final concentration would be 1% in each) and incubated at 4° C. for 20 minutes. Then, the enzymatic reactions were initiated by the addition of PGH2 substrate (final concentration 1 μM) and incubated at 4° C. for 60 seconds. The reaction was terminated by the addition of a citrate solution (final citrate concentration 50 mM) containing ferric chloride (final concentration 1 mg/mL). PGE2 production in the enzyme reaction aliquot was measured using HTRF kit (Cisbio International, catalogue #62P2APEC).
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 551.35, ALogP 6.85, HBA 4, HBD 3, PSA 96.11, QED 0.24
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3c(=O)[nH]2)c1
InChIKey: OVIIAFMCTRQPMZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant mPGES-1 expressed in CHO cells using PGH2 as substrate incubated for 10 mins prior to substrate addition measured after 1 min
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.92, ALogP 6.2, HBA 3, HBD 2, PSA 74.85, QED 0.34
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: FFEXMHIYYSEWRO-RHNCMZPLSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.5, ALogP 4.39, HBA 5, HBD 2, PSA 91.34, QED 0.61
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: FFEXMHIYYSEWRO-RZDIXWSQSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.5, ALogP 4.39, HBA 5, HBD 2, PSA 91.34, QED 0.61
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)CC1
InChIKey: HRSBAPZLUYCLLN-RHNCMZPLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.96, ALogP 4.91, HBA 5, HBD 2, PSA 91.34, QED 0.57
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)CC1
InChIKey: HRSBAPZLUYCLLN-RZDIXWSQSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.96, ALogP 4.91, HBA 5, HBD 2, PSA 91.34, QED 0.57
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: MCFBUIIRFZBRCU-RHNCMZPLSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.51, ALogP 5.27, HBA 5, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: MCFBUIIRFZBRCU-RZDIXWSQSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.51, ALogP 5.27, HBA 5, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1
InChIKey: VDHZKMQNVHKLNZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of neutrophil elastase in human plasma using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate by fluorescence assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.38, ALogP 4.81, HBA 3, HBD 0, PSA 64.41, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(Cl)cc1
InChIKey: JRZHXPWLIFIBOK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cell membranes assessed as inhibition of AVP-induced IP1 accumulation measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.79, ALogP 2.72, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(C(F)(F)F)cc1
InChIKey: BELMOVXJXHEYJT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cell membranes assessed as inhibition of AVP-induced IP1 accumulation measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.34, ALogP 3.09, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ncc3c(=O)[nH]2)c1
InChIKey: SXZOHBBSSIEDDY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human whole blood assessed as inhibition of LPS-induced PGE2 production after overnight incubation
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 500.91, ALogP 5.6, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3nc(-c4ccc(C(F)(F)F)cc4)ccc3c(=O)[nH]2)c1
InChIKey: VGZHNZPNCFKKSD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human whole blood assessed as inhibition of LPS-induced PGE2 production after overnight incubation
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 500.91, ALogP 5.6, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCSCC3)O2)CC1
InChIKey: AKODHNGEOUFORT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 364.51, ALogP 2.46, HBA 6, HBD 0, PSA 34.17, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCOCC3)O2)CC1
InChIKey: UNSHPSDZXKDZDW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.44, ALogP 1.74, HBA 6, HBD 0, PSA 43.4, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(Cc4ccccc4)CC3)O2)CC1
InChIKey: LRLMUKKGKWCSTQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 437.58, ALogP 3.22, HBA 6, HBD 0, PSA 37.41, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CC[S+]([O-])CC3)O2)CC1
InChIKey: IKKMDDGWCWRWDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 380.51, ALogP 1.47, HBA 6, HBD 0, PSA 57.23, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCS(=O)(=O)CC3)O2)CC1
InChIKey: BQWXWYVQIVCGBP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 396.51, ALogP 1.14, HBA 7, HBD 0, PSA 68.31, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCNCC3)O2)CC1
InChIKey: BQGYIRQTWGRQRL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 347.46, ALogP 1.31, HBA 6, HBD 1, PSA 46.2, QED 0.89
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(c4ccccc4)CC3)O2)CC1
InChIKey: YMCAXSPZJNPMHX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 423.56, ALogP 3.23, HBA 6, HBD 0, PSA 37.41, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(c4ccccn4)CC3)O2)CC1
InChIKey: FHQARSACZPJNBL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.55, ALogP 2.62, HBA 7, HBD 0, PSA 50.3, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)c4ccccc4)CC3)O2)CC1
InChIKey: LVRQFEKCQMNAQB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 451.57, ALogP 2.87, HBA 6, HBD 0, PSA 54.48, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)O2)CC1
InChIKey: AEOKAVWIADBGHU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 519.56, ALogP 3.88, HBA 6, HBD 0, PSA 54.48, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)c4ccco4)CC3)O2)CC1
InChIKey: RMARPDOMKGOSCL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.53, ALogP 2.46, HBA 7, HBD 0, PSA 67.62, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C4CCCCC4)CC3)O2)CC1
InChIKey: OKPOTQGIJMVOCK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.62, ALogP 3.13, HBA 6, HBD 0, PSA 54.48, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C4CCCN4)CC3)O2)CC1
InChIKey: PCMIZIOZMQFVGQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 444.58, ALogP 1.3, HBA 7, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(C)=O)CC3)O2)CC1
InChIKey: ZPEUIKDDMPOHBF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.5, ALogP 1.57, HBA 6, HBD 0, PSA 54.48, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C(F)(F)F)CC3)O2)CC1
InChIKey: RPHOENXERNUVOJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 443.47, ALogP 2.11, HBA 6, HBD 0, PSA 54.48, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccccc4)CC3)O2)CC1
InChIKey: BVRXELLJAMJMOD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 487.62, ALogP 2.41, HBA 7, HBD 0, PSA 71.55, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)O2)CC1
InChIKey: VQLNHQYXLDPOCF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 501.65, ALogP 2.72, HBA 7, HBD 0, PSA 71.55, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)O2)CC1
InChIKey: POAIEWIIIXKJRN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 522.07, ALogP 3.07, HBA 7, HBD 0, PSA 71.55, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)O2)CC1
InChIKey: QCESWGLBLOFLSN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 571.62, ALogP 3.31, HBA 8, HBD 0, PSA 80.78, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)O2)CC1
InChIKey: KTBIQCRMHWZGGG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 532.62, ALogP 2.32, HBA 9, HBD 0, PSA 114.69, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)O2)CC1
InChIKey: YGIDWKQNKMDZJW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 532.62, ALogP 2.32, HBA 9, HBD 0, PSA 114.69, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4cccs4)CC3)O2)CC1
InChIKey: BHUCMEWUSAGOPR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 493.65, ALogP 2.48, HBA 8, HBD 0, PSA 71.55, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(S(C)(=O)=O)CC3)O2)CC1
InChIKey: BWIJSERURKMDCF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 425.55, ALogP 0.98, HBA 7, HBD 0, PSA 71.55, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)Nc4ccccc4)CC3)O2)CC1
InChIKey: FNKLENUNYYYGFY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 466.58, ALogP 3.26, HBA 6, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): CCCCNC(=O)N1CCC2(CC1)OCC(CN1CCN(c3ccccc3OC)CC1)O2
InChIKey: TXHNBTNTYPCQQT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.59, ALogP 2.53, HBA 6, HBD 1, PSA 66.51, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)NC(C)(C)C)CC3)O2)CC1
InChIKey: MUMWILQJBILXOV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 446.59, ALogP 2.53, HBA 6, HBD 1, PSA 66.51, QED 0.77
Compound (SMILES): O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)NC2CCCC(C(=O)O)C2)c1
InChIKey: HRJWSEPIRZRGCL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 595.73, ALogP 6.28, HBA 6, HBD 3, PSA 131.39, QED 0.19
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: CCNFJZLJCWVIGY-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 532.59, ALogP 4.86, HBA 6, HBD 3, PSA 125.4, QED 0.27
Compound (SMILES): N#Cc1cc2c(Oc3ccc(F)cc3OCCn3ccc(=O)[nH]c3=O)cc(F)cn2c1
InChIKey: ZZRRYEXYIVBDNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT2 cells assessed as protection against viral infection by MTT assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.36, ALogP 2.81, HBA 7, HBD 1, PSA 101.52, QED 0.51
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
InChIKey: FRAOYGZBTRQIIP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.41, ALogP 4.34, HBA 6, HBD 3, PSA 96.37, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(C)nc2cc1O
InChIKey: FTPRXFGKAYDBGZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.44, ALogP 4.65, HBA 6, HBD 3, PSA 96.37, QED 0.45
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCO
InChIKey: YBJZSILFXVVNBY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 430.46, ALogP 4.01, HBA 7, HBD 3, PSA 105.6, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(=O)O
InChIKey: VAJKCEBFUQHYLC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.45, ALogP 4.1, HBA 7, HBD 3, PSA 122.67, QED 0.37
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(N)=O
InChIKey: BWBXMAUREFHJBK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.46, ALogP 3.5, HBA 7, HBD 3, PSA 128.46, QED 0.38
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(N)nc2cc1O
InChIKey: PHIBSMYTSFICFG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.43, ALogP 3.92, HBA 7, HBD 4, PSA 122.39, QED 0.4
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCc3ccccn3)nc2cc1O
InChIKey: LCHQFTFHRSXLRC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 506.57, ALogP 5.39, HBA 8, HBD 4, PSA 121.29, QED 0.21
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)ccc1O
InChIKey: NTSFJJIHHGTJMZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.37, ALogP 3.3, HBA 5, HBD 3, PSA 100.55, QED 0.65
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: QFXQBOSIGGGQEW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.34, ALogP 3.2, HBA 6, HBD 3, PSA 134.46, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1O
InChIKey: UYFFSIZTHSXSLU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.39, ALogP 3.91, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c(N)cc1O
InChIKey: CKGRPOQFYXSXGV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.4, ALogP 3.49, HBA 5, HBD 4, PSA 113.68, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1OCC(=O)O
InChIKey: QSRVAEUKHQBJSC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.42, ALogP 3.66, HBA 5, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: IDGYBMGDEPAAQL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.45, ALogP 2.64, HBA 6, HBD 4, PSA 146.04, QED 0.35
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1cccc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: UKKCHLWQDVEFEM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.42, ALogP 2.63, HBA 5, HBD 4, PSA 136.81, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc1-c1c[nH]c(=O)[nH]c1=O
InChIKey: VSFRKGLZMYMIBU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.45, ALogP 2.64, HBA 6, HBD 4, PSA 146.04, QED 0.35
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(N2CCC(=O)NC2=O)c1
InChIKey: QWNVJARHHLZSNV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.46, ALogP 3.04, HBA 6, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)C3CCCCN3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: QYAZNTGNUDRPNF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.49, ALogP 2.07, HBA 6, HBD 5, PSA 145.18, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(NC(=O)c2cc(OC)cc(-c3c[nH]c(=O)[nH]c3=O)c2)cc1
InChIKey: ZDYHHMHXNVBIAM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.43, ALogP 2.13, HBA 5, HBD 5, PSA 145.18, QED 0.41
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ODILEFUCNAPKNZ-ZCKFPKQYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human LMW-PTP IF1 using p-nitrophenylphosphate as substrate by spectrophotometry
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 586.86, ALogP 9.5, HBA 3, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): CCO[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JJBKRWWJHLKUEK-DFHVBEEKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human LMW-PTP IF1 using p-nitrophenylphosphate as substrate by spectrophotometry
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 484.77, ALogP 8.28, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CC(=O)OC[C@H]1OC(NS(=O)(=O)NO)C=C[C@@H]1OC(C)=O
InChIKey: AABRCNRVOVLRHF-QIIDTADFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 324.31, ALogP -1.42, HBA 8, HBD 3, PSA 140.26, QED 0.31
Compound (SMILES): CC(=O)OC[C@H]1OC(NS(=O)(=O)NO)C=C[C@H]1OC(C)=O
InChIKey: AABRCNRVOVLRHF-MGRQHWMJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.31, ALogP -1.42, HBA 8, HBD 3, PSA 140.26, QED 0.31
Compound (SMILES): CC(=O)O[C@H]1C=CC(NS(=O)(=O)NO)OC1
InChIKey: JKBFCQJZPNHHKY-PKPIPKONSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 252.25, ALogP -1.36, HBA 6, HBD 3, PSA 113.96, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]1C=CC(NS(=O)(=O)NO)OC1
InChIKey: JKBFCQJZPNHHKY-ULUSZKPHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 252.25, ALogP -1.36, HBA 6, HBD 3, PSA 113.96, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]1C=CC(NS(=O)(=O)NO)O[C@H]1C
InChIKey: AFDWFAFWWAVMNU-LSBSRIOGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 266.27, ALogP -0.97, HBA 6, HBD 3, PSA 113.96, QED 0.34
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)cc1OC
InChIKey: KNGMAZMILYCGQO-NBGIEHNGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as susbtrate incubated for 30 mins prior to substrate addition for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 3.95, HBA 6, HBD 1, PSA 93.47, QED 0.58
Compound (SMILES): COc1ccc(OCC2(c3ccccc3)CC2C(=O)Nc2ccc(C#N)cn2)cc1OC
InChIKey: KNGMAZMILYCGQO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 429.48, ALogP 3.95, HBA 6, HBD 1, PSA 93.47, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(Br)cc2O)cc1
InChIKey: CRYPWBMJULHVDU-LZYBPNLTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 355.21, ALogP 2.55, HBA 4, HBD 2, PSA 92.75, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(-c3ccccn3)cc2)cc1
InChIKey: UWQJQPAXOZOEIZ-FYJGNVAPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 337.4, ALogP 3.15, HBA 4, HBD 1, PSA 85.41, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2csc3ccccc23)cc1
InChIKey: HXSMPZQAXPBWEL-RQZCQDPDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 316.41, ALogP 3.3, HBA 4, HBD 1, PSA 72.52, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2)c(F)c1
InChIKey: UWUQPEHKDIEMGT-CXUHLZMHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 278.31, ALogP 2.22, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccco2)c(F)c1
InChIKey: WLTROUQYCSKELQ-VGOFMYFVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 268.27, ALogP 1.82, HBA 4, HBD 1, PSA 85.66, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(-c3ccccc3)cc2)c(F)c1
InChIKey: HYXTYLFQZVBGCI-LPYMAVHISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 354.41, ALogP 3.89, HBA 3, HBD 1, PSA 72.52, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(-c3ccccc3)cc2)cc1
InChIKey: OSECIGUYSNPJEB-XQNSMLJCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 364.47, ALogP 3.66, HBA 3, HBD 1, PSA 72.52, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2cccc(Br)c2O)cc1
InChIKey: UNPDKBBKKGCSQS-VCHYOVAHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.27, ALogP 2.46, HBA 4, HBD 2, PSA 92.75, QED 0.78
Compound (SMILES): COc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)c(O)c1
InChIKey: OOTYLDJVEFMLQR-WOJGMQOQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 334.4, ALogP 1.71, HBA 5, HBD 2, PSA 101.98, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(Br)cc2O)cc1
InChIKey: JXQVNVYHWXDXMZ-VCHYOVAHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 383.27, ALogP 2.46, HBA 4, HBD 2, PSA 92.75, QED 0.78
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1/C=N/CCc1ccc(S(N)(=O)=O)cc1
InChIKey: UVZFOBCEUIAHRI-WOJGMQOQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 363.4, ALogP 1.91, HBA 6, HBD 1, PSA 124.89, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(-c3ccccn3)cc2)cc1
InChIKey: DRFFMGXBCQAGLL-PXLXIMEGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 365.46, ALogP 3.06, HBA 4, HBD 1, PSA 85.41, QED 0.68
Compound (SMILES): CSc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CDUTULXXNBYYJP-LDADJPATSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 334.47, ALogP 2.72, HBA 4, HBD 1, PSA 72.52, QED 0.65
Compound (SMILES): N#Cc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WQBXDDIKYFZVQH-XDHOZWIPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 313.38, ALogP 1.87, HBA 4, HBD 1, PSA 96.31, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2c[nH]c3ccc(Br)cc23)cc1
InChIKey: ZLSVNLSWJCOVNE-KEBDBYFISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 406.31, ALogP 3.24, HBA 3, HBD 2, PSA 88.31, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2c(F)c(F)cc(F)c2F)cc1
InChIKey: KAZYEEVJLLUSRB-ODCIPOBUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-9 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 360.33, ALogP 2.55, HBA 3, HBD 1, PSA 72.52, QED 0.51
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2ccccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: HZIGMEIOTOUNJJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Cheng-Prusoff equation analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 460, ALogP 5.69, HBA 6, HBD 1, PSA 67.6, QED 0.49
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: OSTBNMJDSAVEFJ-JFJWUYLVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin assessed as reduction in hydrolysis of chromogenic substrate S-2238 by Cheng-Prusoff equation analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 696.22, ALogP 3.28, HBA 13, HBD 5, PSA 176.21, QED 0.16
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@H](O)[C@@H](CO)O1
InChIKey: YNOUTKZCIPELSY-YRZWDFBDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 240.24, ALogP -2.57, HBA 6, HBD 5, PSA 128.12, QED 0.27
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@@H](O)[C@@H](CO)O1
InChIKey: YNOUTKZCIPELSY-QYRBDRAASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 240.24, ALogP -2.57, HBA 6, HBD 5, PSA 128.12, QED 0.27
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@H](O)CO1
InChIKey: DBEVYDLFTVHBDS-ROLXFIACSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 210.21, ALogP -1.93, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@@H](O)CO1
InChIKey: DBEVYDLFTVHBDS-CNZKWPKMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 210.21, ALogP -1.93, HBA 5, HBD 4, PSA 107.89, QED 0.32