lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCNCC1
InChIKey: LEKHODSPIRFKHO-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 432.55, ALogP 0.18, HBA 5, HBD 5, PSA 140.41, QED 0.23
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: NTFFXRJUYAYHCL-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 492.52, ALogP 0.31, HBA 5, HBD 4, PSA 148.69, QED 0.23
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c2cccc(C)c2)CC1
InChIKey: GAEQLCXDGDWUFI-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 438.55, ALogP -0.4, HBA 5, HBD 4, PSA 148.69, QED 0.25
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: OONCKOUQADMBGO-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 474.59, ALogP 0.44, HBA 5, HBD 4, PSA 148.69, QED 0.25
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c2cccc3c2NCCC3)CC1
InChIKey: SYFPZSHZNZUQOD-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.61, ALogP -0.35, HBA 6, HBD 5, PSA 160.72, QED 0.19
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCN(CCCCCCCCCCCCN)CC2)c1
InChIKey: YLKXCKRRFWSJPO-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 579.86, ALogP 2.91, HBA 6, HBD 5, PSA 157.64, QED 0.09
Compound (SMILES): COc1c(C)c(OC)c2c(c1O)CCc1c(O)cccc1O2
InChIKey: SWPRPBCOZYZAMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by radioimmunoassay method
Measurement: IC50 > 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 302.33, ALogP 3.31, HBA 5, HBD 2, PSA 68.15, QED 0.89
Compound (SMILES): COc1c(O)c(C)c(OC)c2c1CCc1c(O)cccc1O2
InChIKey: XVMLDDFWHNGJME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by radioimmunoassay method
Measurement: IC50 > 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 302.33, ALogP 3.31, HBA 5, HBD 2, PSA 68.15, QED 0.89
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCN(C(=O)CCCCCCCCCCCN)CC2)c1
InChIKey: MMSGVKVRJOMARN-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 593.84, ALogP 2.44, HBA 6, HBD 5, PSA 174.71, QED 0.09
Compound (SMILES): COC1=C(C)C(=O)C2=C(CCc3c(O)cccc3O2)C1=O
InChIKey: JVENVIUECZOPJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by radioimmunoassay method
Measurement: IC50 > 34900 nM (pChEMBL 4.456999778747559)
Descriptors: MW 286.28, ALogP 2.04, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COC1=C(C)C(=O)C2=C(CCc3cc(O)ccc3O2)C1=O
InChIKey: ATBQBNKWWGOEFJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by radioimmunoassay method
Measurement: IC50 > 34900 nM (pChEMBL 4.456999778747559)
Descriptors: MW 286.28, ALogP 2.04, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N1CCN(C(=O)CCCCCCCCCCCN)CC1
InChIKey: BEZKISOROOUCKN-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 629.87, ALogP 3.28, HBA 6, HBD 5, PSA 174.71, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCN(CCOCCOCCN)CC1
InChIKey: QESHLZJJOYTWEQ-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 581.66, ALogP -0.25, HBA 8, HBD 5, PSA 176.1, QED 0.1
Compound (SMILES): NCCCN1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: KGJKWHCPJPBEJP-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 507.58, ALogP -0.1, HBA 6, HBD 4, PSA 160.14, QED 0.18
Compound (SMILES): CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
InChIKey: OJMMVQQUTAEWLP-KIDUDLJLSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to first site on human serum albumin by SPR
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 406.55, ALogP -0.86, HBA 8, HBD 5, PSA 122.49, QED 0.37
Compound (SMILES): CO/N=C(\C(=O)NCB(O)O)c1csc(N)n1
InChIKey: FMYGJTQJYFMFCR-XGICHPGQSA-N
Target: SHV-5 extended spectrum beta-lactamase (SINGLE PROTEIN), Escherichia coli
UniProt: Q6REX6
Assay: Binding affinity at Beta-lactamase SHV5 expressed in Escherichia coli DH10B cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.07
Compound (SMILES): O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
InChIKey: ZLHZLMOSPGACSZ-NSHDSACASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.26, ALogP 2.67, HBA 7, HBD 0, PSA 88.65, QED 0.6
Compound (SMILES): Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
InChIKey: DGQLVPJVXFOQEV-JNVSTXMASA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 492.39, ALogP -1.19, HBA 12, HBD 9, PSA 242.51, QED 0.15
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
InChIKey: RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation in human MDA-MB-231 cells by sandwich ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 327.12, ALogP 3.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NKDFYOWSKOHCCO-YPVLXUMRSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P34021
Assay: Binding affinity to ecdysone receptor ligand binding domain in Drosophila melanogaster assessed as number of hydrogen bonds formed
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 480.64, ALogP 1.85, HBA 7, HBD 6, PSA 138.45, QED 0.35
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
InChIKey: OHKOGUYZJXTSFX-KZFFXBSXSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 0.55, HBA 6, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-CTYIDZIISA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of plasmodium falciparum DHODH assessed as inhibition of [14C]bicarbonate incorporation into pyrimidine nucleotide by HPLC analysis
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): CCCCCCCCCCCCc1cc(=O)c2ccccc2n1O
InChIKey: SBALADRDZPFHLM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHOD
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.48, ALogP 5.7, HBA 3, HBD 1, PSA 42.23, QED 0.42
Compound (SMILES): CCNCCCCNCCCCNCCCCNCCCCNC/C=C/CNCCCCNCCCCNCCCCNCCCCNCC
InChIKey: BDTMNIXVRYGYPA-QURGRASLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length N-terminal 6x His-tagged human LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate by luminol dependent chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 711.23, ALogP 3.72, HBA 10, HBD 10, PSA 120.3, QED 0.03
Compound (SMILES): CCCOc1cc(C)c2c(c1C)CC(C(C)C(=O)Nc1nccs1)CC2
InChIKey: PQVPKGFOQMPDCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.53, ALogP 4.93, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)ccc1OCc1ccccc1
InChIKey: NJHUISQZNDSXKM-QNGOZBTKSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.6, ALogP 5.42, HBA 5, HBD 1, PSA 66.84, QED 0.29
Compound (SMILES): CCCCCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1OC
InChIKey: KMUGZJZPEHXVIU-CYVLTUHYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.61, ALogP 5.11, HBA 6, HBD 1, PSA 76.07, QED 0.25
Compound (SMILES): CN(C)CCOC(=O)CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S
InChIKey: HOUXCQZDFLWGDF-ZROIWOOFSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.38, ALogP 3.69, HBA 6, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): CN(C)CCOC(=O)CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S
InChIKey: GVLPAVCBDSGXBJ-ICFOKQHNSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.57, ALogP 3.55, HBA 6, HBD 0, PSA 49.85, QED 0.26
Compound (SMILES): COC(=O)CCCCCN1C(=O)/C(=C/c2cccc(O)c2)SC1=S
InChIKey: PMQYPUDRJMXBKG-KAMYIIQDSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.48, ALogP 3.33, HBA 6, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): COC(=O)CCCCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIKey: HONBNSTVAINMNJ-KAMYIIQDSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.92, ALogP 4.27, HBA 5, HBD 0, PSA 46.61, QED 0.3
Compound (SMILES): CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC1=S
InChIKey: KSQICSADHFQXGX-UITAMQMPSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.25, ALogP 3.92, HBA 4, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)OC)C2=O)cc1
InChIKey: YGUGWXLWFQCVPF-SSZFMOIBSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.53, ALogP 4.18, HBA 5, HBD 0, PSA 46.61, QED 0.29
Compound (SMILES): CCCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1OC
InChIKey: ATGHBMAXRPISMU-LGMDPLHJSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.56, ALogP 4.33, HBA 6, HBD 1, PSA 76.07, QED 0.32
Compound (SMILES): CC(C)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1
InChIKey: AKLYTCNHRZHZKT-VBKFSLOCSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.53, ALogP 4.66, HBA 4, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2O)SC1=S
InChIKey: KUGAHGGCNLNOTL-ZROIWOOFSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.48, ALogP 3.46, HBA 5, HBD 1, PSA 43.78, QED 0.66
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1
InChIKey: LUYFASFFIVFGLF-STZFKDTASA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 506.05, ALogP 5.77, HBA 6, HBD 1, PSA 76.07, QED 0.24
Compound (SMILES): CCCCCCOc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)O)C2=O)cc1OC
InChIKey: HGLNYPLOLMJFGU-SILNSSARSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 465.64, ALogP 5.5, HBA 6, HBD 1, PSA 76.07, QED 0.22
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)cc1
InChIKey: UCZAMHAAOWUNNU-PTNGSMBKSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.43, ALogP 4.1, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)SC2=S)cc1
InChIKey: IHIWUYAAILPFJB-PDGQHHTCSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.51, ALogP 5.22, HBA 4, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)SC2=S)cc1
InChIKey: KNVMFMGTQHRIPF-ATVHPVEESA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.5, ALogP 4.17, HBA 5, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): O=C1/C(=C/c2cccc(O)c2)SC(=S)N1c1ccccc1
InChIKey: ZFGGWTSPWIUVKH-UVTDQMKNSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.4, ALogP 3.8, HBA 4, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cc1
InChIKey: NGGKGTSEWQBMLL-WJDWOHSUSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.46, ALogP 4.11, HBA 5, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3c4ccccc4cc4ccccc34)SC2=S)cc1
InChIKey: BTJGVIOJTWTRLF-HAHDFKILSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.55, ALogP 6.41, HBA 4, HBD 0, PSA 29.54, QED 0.21
Compound (SMILES): O=C1/C(=C/c2cccc(O)c2)SC(=S)N1c1ccc(F)cc1
InChIKey: MXGWZPKJPKOGCH-ZROIWOOFSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.39, ALogP 3.94, HBA 4, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c4ccccc34)SC2=S)cc1
InChIKey: BUMMUFJVEANZMH-MOSHPQCFSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 407.52, ALogP 5.26, HBA 5, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(N2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1
InChIKey: WSHMGONZXBPPGS-RGEXLXHISA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.55, ALogP 4.95, HBA 5, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)ccc1O
InChIKey: ZXRHZDAOUVFSEA-DHDCSXOGSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 359.43, ALogP 3.51, HBA 6, HBD 2, PSA 70, QED 0.65
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)cc1
InChIKey: DBROGSOZCBHQTN-WJDWOHSUSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 356.47, ALogP 3.86, HBA 5, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(C=O)cc3)SC2=S)cc1
InChIKey: ZKJNLSDUPCPGTE-YBEGLDIGSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.44, ALogP 3.91, HBA 5, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1c1ccc(O)cc1
InChIKey: IMSCSLAYVOKUBV-AUWJEWJLSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.29, ALogP 5.1, HBA 4, HBD 1, PSA 40.54, QED 0.58
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccccc1
InChIKey: HRAFGHWKNFRMCY-ZROIWOOFSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 329.4, ALogP 3.5, HBA 5, HBD 2, PSA 60.77, QED 0.5
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)cc1
InChIKey: SSRNFZVWAZNIOY-GDNBJRDFSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 3.81, HBA 5, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)SC1=S
InChIKey: XTHRECBBXYAMLC-QPEQYQDCSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 370.28, ALogP 5.08, HBA 4, HBD 0, PSA 33.45, QED 0.55
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)SC1=S
InChIKey: KWTODJALOUXWAQ-QPEQYQDCSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 370.28, ALogP 5.08, HBA 4, HBD 0, PSA 33.45, QED 0.55
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
InChIKey: OMYKVOJSIQKDEV-QPEQYQDCSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.28, ALogP 5.08, HBA 4, HBD 0, PSA 33.45, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3\SC(=S)N(C)C3=O)o2)cc1Cl
InChIKey: MSSKPFLEWKFPNB-ZSOIEALJSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 349.86, ALogP 4.74, HBA 4, HBD 0, PSA 33.45, QED 0.58
Compound (SMILES): O=C1/C(=C/c2ccco2)SC(=S)N1c1cccc(F)c1
InChIKey: QDEBEOKUWAGXNV-WQLSENKSSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.36, ALogP 3.82, HBA 4, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1c1cccc(Cl)c1
InChIKey: CMXVJAUHHHWJQM-WQRHYEAKSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.35, ALogP 6.66, HBA 4, HBD 0, PSA 33.45, QED 0.34
Compound (SMILES): O=C(O)CCc1ccc(O)cc1O
InChIKey: HMCMTJPPXSGYJY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 182.18, ALogP 1.11, HBA 3, HBD 3, PSA 77.76, QED 0.65
Compound (SMILES): CCOC(=O)CCc1ccc(O)cc1O
InChIKey: FYVHHXCRTMBFSG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 210.23, ALogP 1.59, HBA 4, HBD 2, PSA 66.76, QED 0.74
Compound (SMILES): CC(C)OC(=O)CCc1ccc(O)cc1O
InChIKey: ULEKMXRXAWNLHZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 224.26, ALogP 1.98, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): CCCCCCCCOC(=O)CCc1ccc(O)cc1O
InChIKey: JBDJEFWYTRPAHZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 294.39, ALogP 3.93, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)CCc1ccc(O)cc1O
InChIKey: KWJRQCHZZPTXIX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 14870 nM (pChEMBL 4.829999923706055)
Descriptors: MW 238.28, ALogP 2.37, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC(C)(C)COC(=O)CCc1ccc(O)cc1O
InChIKey: BTKLIJRXYKDUFV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 252.31, ALogP 2.62, HBA 4, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): CCC(C)(C)C(OC(=O)CCc1ccc(O)cc1O)C(C)(C)CC
InChIKey: STLZYPILGSDIDW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 336.47, ALogP 4.81, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: WVMZZSRDJRQJDI-WDZFZDKYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to NADH
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 356.25, ALogP 4.74, HBA 4, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: VRRGUXZKRFEHEL-SDQBBNPISA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells with respect to crotonyl CoA
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 356.25, ALogP 4.74, HBA 4, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: QRVTWPJZFXYJFK-GHXNOFRVSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 321.81, ALogP 4.09, HBA 4, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: PQCBMLVRDBJEMS-SDQBBNPISA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 356.25, ALogP 4.74, HBA 4, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: SULFIKDZDGQWBD-SDQBBNPISA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 356.25, ALogP 4.74, HBA 4, HBD 1, PSA 42.24, QED 0.62
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)o2)c1
InChIKey: BEWAZKJPAXDZDV-WQRHYEAKSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.47, ALogP 6.07, HBA 5, HBD 1, PSA 70.75, QED 0.36
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3\SC(=S)NC3=O)o2)cc1Cl
InChIKey: BPMQJIVJFYOCHP-QPEQYQDCSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 335.84, ALogP 4.4, HBA 4, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S
InChIKey: GZTCJTAAKXXHKC-JYRVWZFOSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 30250 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.84, ALogP 4.43, HBA 4, HBD 0, PSA 33.45, QED 0.6
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2ccccc2Cl)o1
InChIKey: IHYIQEBEGTWEDV-GHXNOFRVSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 321.81, ALogP 4.09, HBA 4, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1c1cccc(Cl)c1
InChIKey: BWJCGMLRNXTTJU-WQRHYEAKSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.35, ALogP 6.66, HBA 4, HBD 0, PSA 33.45, QED 0.34
Compound (SMILES): COc1cc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@H]2[C@@H]3C)cc(OC)c1OC
InChIKey: FXAQRKUJSMLNJP-RANXBTFVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 500.62, ALogP 4.67, HBA 8, HBD 1, PSA 95.98, QED 0.6
Compound (SMILES): CC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3C(C)C21
InChIKey: AEFCHFDXZTVNCV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.55, ALogP 4.38, HBA 7, HBD 1, PSA 86.75, QED 0.68
Compound (SMILES): COc1ccccc1CC(=O)Nc1nc2c(s1)CC1(C)CCC3C(C)C(=O)OC3C1C2C
InChIKey: OYLCCQPMKOSHSI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.59, ALogP 4.59, HBA 6, HBD 1, PSA 77.52, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(s2)CC2(C)CCC4C(C)C(=O)OC4C2C3C)cc1
InChIKey: FSLWIQWUZSYLBI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 440.57, ALogP 4.66, HBA 6, HBD 1, PSA 77.52, QED 0.7
Compound (SMILES): CC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)C4CCCC4)nc3C(C)C21
InChIKey: ZNSKOGGQUHKREZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.56, ALogP 4.53, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): Cc1nnsc1C(=O)Nc1nc2c(s1)CC1(C)CCC3C(C)C(=O)OC3C1C2C
InChIKey: XLAGJGYXKBDIQM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 3.81, HBA 8, HBD 1, PSA 94.07, QED 0.73
Compound (SMILES): CC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)NCc4ccccc4)nc3C(C)C21
InChIKey: HAYLXMJXGUPQAZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 439.58, ALogP 4.72, HBA 5, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): CSc1cccc(NC(=O)Nc2nc3c(s2)CC2(C)CCC4C(C)C(=O)OC4C2C3C)c1
InChIKey: HPZHNFKBSGVHHP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.65, ALogP 5.76, HBA 6, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1cc(Sc2cccc(Cl)c2)nc2ccccc12
InChIKey: WTFOQNNCAHVNJT-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 444.99, ALogP 6.85, HBA 3, HBD 1, PSA 41.99, QED 0.37
Compound (SMILES): CC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)Nc4ccc(F)cc4F)nc3C(C)C21
InChIKey: GVJPHCMMJLXNDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 461.53, ALogP 5.32, HBA 5, HBD 2, PSA 80.32, QED 0.59
Compound (SMILES): Clc1ccc(CNc2nc(SCc3ccc(Cl)cc3)nc3ccccc23)cc1
InChIKey: VMKKCQFZCNQHLB-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 426.37, ALogP 6.84, HBA 4, HBD 1, PSA 37.81, QED 0.27
Compound (SMILES): COc1cc(C)c2c(c1C)CC(C(C)C(=O)Nc1ccccn1)CC2
InChIKey: AXPSYSNPKBQUGG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.45, ALogP 4.09, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: XSWHWKWFEYYIIN-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 429.33, ALogP 6.53, HBA 4, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): COc1cc(C)c2c(c1C)CC(C(C)C(=O)NCc1cccs1)CC2
InChIKey: FHJGAJDXEJUKBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.52, ALogP 4.43, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C(NCCN1CCCc2ccccc21)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: YFQPOUCPSBBGGO-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 447.99, ALogP 5.8, HBA 4, HBD 1, PSA 45.23, QED 0.42
Compound (SMILES): COc1cc(C)c2c(c1C)CC(C(C)C(=O)NC(C)(C)C)CC2
InChIKey: BZLGYSABVKPFDN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.47, ALogP 3.97, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1cc(C)c2c(c1C)CC(C(C)C(=O)NCc1ccco1)CC2
InChIKey: DOEPFPSHBFQFRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of partially purified human 5-LO expressed in Escherichia coli
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.45, ALogP 3.96, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): Cc1cc(OCCN(C)C)c(C)c2c1CCC(C(C)C(=O)Nc1nccs1)C2
InChIKey: ZFUJXRWIEDOTHM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.58, ALogP 4.08, HBA 5, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): COCCOc1cc(C)c2c(c1C)CC(C(C)C(=O)NC1CCCC1)CC2
InChIKey: KBJNTRHMGDKQQW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.54, ALogP 4.13, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O
InChIKey: FPLMIPQZHHQWHN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by EROD assay
Measurement: IC50 = 1215 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3O)no2)cc1
InChIKey: QCGLANSEHHDGNF-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 344.75, ALogP 3.96, HBA 5, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: CLRWQZVBHPWGIX-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 349.17, ALogP 4.61, HBA 4, HBD 2, PSA 75.36, QED 0.68
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S
InChIKey: FSRVYXQOXYGCLR-UYRXBGFRSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484, ALogP 5.26, HBA 6, HBD 1, PSA 75.43, QED 0.36
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc2)s1
InChIKey: MLTOIIWBJHGGCG-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 552.25, ALogP 5.32, HBA 7, HBD 1, PSA 109.33, QED 0.26
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc2[nH]c(/C=C/c3ccc(Cl)cc3)nc2c1
InChIKey: OWZBLMBEMUXORE-FPYGCLRLSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of Plasmodium falciparum recombinant enoyl ACP reductase expressed in BL21 (DE3) cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 537.62, ALogP 7.8, HBA 3, HBD 1, PSA 66.06, QED 0.16
Compound (SMILES): Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1
InChIKey: SKPVIQAYRQSKQL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 262.29, ALogP 2.43, HBA 5, HBD 1, PSA 60.45, QED 0.9
Compound (SMILES): COc1cc(C(=O)Nc2nncs2)cc(OC)c1OC
InChIKey: HQQUZFIPJBWCSC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.32, ALogP 1.82, HBA 7, HBD 1, PSA 82.57, QED 0.91
Compound (SMILES): CCCC[C@@H](C=O)n1cc([C@@](C)(NC(=O)c2ccsc2)C(C)C)nn1
InChIKey: MLBBEGOWTVCESA-YJBOKZPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 362.5, ALogP 3.57, HBA 6, HBD 1, PSA 76.88, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: PPERAEKJEHRHOY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 234.28, ALogP 2.4, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=C(Cc1ccccc1)Nc1nccs1
InChIKey: HYRZQLIFVQELLP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 218.28, ALogP 2.32, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=CCOc1ccccc1-c1ccc(F)c(F)c1F
InChIKey: SHBOZVYTDQJORM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 266.22, ALogP 3.35, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCCc1ccc(-c2ccccc2OCC=O)c(F)c1F
InChIKey: WMMHHGWEKUWSLN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 290.31, ALogP 4.16, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2nccs2)cc(OC)c1OC
InChIKey: XSAYHNGEJLPKEX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.33, ALogP 2.42, HBA 6, HBD 1, PSA 69.68, QED 0.92
Compound (SMILES): CCCOc1cc(C)c2c(c1C)CC(C(C)C(=O)NCc1cccs1)CC2
InChIKey: HLKURQSOUCZTNK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.57, ALogP 5.21, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): CC(C)Cc1ccc(-c2ccccc2OCC=O)c(F)c1F
InChIKey: DKFPXJJEONKADI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 304.34, ALogP 4.41, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CCCOc1cc(C)c2c(c1C)CC(C(C)C(=O)Nc1ccccn1)CC2
InChIKey: WWQBRKMNPXXKQJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.51, ALogP 4.87, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCCOc1cc(C)c2c(c1C)CC(C(C)C(=O)Nc1ncc(C)s1)CC2
InChIKey: MMECFPFTPZOQEU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO activity in ionophore A23187 and arachidonic-stimulated human intact PMNL
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.56, ALogP 5.24, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CCc1cc(O)c2c(O)c3c(cc2c1C(=O)OC)C(=O)c1cccc(O)c1C3=O
InChIKey: SNPUAXHAZYUTDJ-UHFFFAOYSA-N
Target: Integrin alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17301
Assay: Inhibition of integrin alpha-2 domain binding to collagen 1 by Europium-labeled anti-GST assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.36, ALogP 3.08, HBA 7, HBD 3, PSA 121.13, QED 0.45
Compound (SMILES): c1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1
InChIKey: YRPIMMMBNUUYLG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 316.32, ALogP 3.33, HBA 7, HBD 1, PSA 89.62, QED 0.62
Compound (SMILES): c1coc(-c2nc(Nc3cncnc3)ncc2-c2ccncn2)c1
InChIKey: MIWVUJKIMLESNF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B receptor expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 317.31, ALogP 2.73, HBA 8, HBD 1, PSA 102.51, QED 0.61
Compound (SMILES): c1coc(-c2nc(Nc3cnccn3)ncc2-c2ccncn2)c1
InChIKey: DLVGZMIEBGCZOC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B receptor expressed in HEK293 cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 317.31, ALogP 2.73, HBA 8, HBD 1, PSA 102.51, QED 0.61