lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CCN4C(=O)NC(C)(C)C4=O)cc32)C1
InChIKey: VUTRHRVGOKNTJD-SHTZXODSSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 368.48, ALogP 2.85, HBA 3, HBD 2, PSA 68.44, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[N-]=[N+]=N[C@@H]1CN[C@@H](C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O)C1
InChIKey: IOQUUUGEVYJADN-BNJBZVRKSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.35, ALogP -2.13, HBA 7, HBD 5, PSA 226.53, QED 0.04
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[N-]=[N+]=N[C@H]1CN[C@@H](C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O)C1
InChIKey: IOQUUUGEVYJADN-ZEQLNYICSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.35, ALogP -2.13, HBA 7, HBD 5, PSA 226.53, QED 0.04
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)C(F)(F)F)CN1C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: ACYLIFPBFUINEM-MWDCIYOWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.36, ALogP -2.68, HBA 7, HBD 5, PSA 212.07, QED 0.09
Compound (SMILES): NC(=O)[C@@H]1C[C@H](NC(=O)C(F)(F)F)CN1C(=O)[C@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: ACYLIFPBFUINEM-CZEXFEQNSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.36, ALogP -2.68, HBA 7, HBD 5, PSA 212.07, QED 0.09
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](N)CN1C(=O)[C@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FBLOOQCJQUJYQJ-ALRCSCGOSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.4, HBA 7, HBD 5, PSA 208.99, QED 0.1
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)ccc3ccccc23)O1
InChIKey: DVUKAFYKBOGQDC-AMRKSYTLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 302.76, ALogP 3.57, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2ccc(Br)c3ccccc23)O1
InChIKey: ZBMMHOBZFMPSQP-MVTQWGDUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.21, ALogP 3.68, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2cccc3cccc(Br)c23)O1
InChIKey: DXIFCCAKJPUXII-GODNBWANSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against HMG-CoA reductase
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 347.21, ALogP 3.68, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CNc1nc(SC)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: LNUFPAGVJSFPHP-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.33, ALogP 0.46, HBA 11, HBD 5, PSA 198.38, QED 0.2
Compound (SMILES): CNc1nc(N)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CZSSROCWQDWVAX-RRKCRQDMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 440.25, ALogP -0.68, HBA 11, HBD 6, PSA 224.4, QED 0.29
Compound (SMILES): Cc1cc(C)c2c(c1)-c1ccccc1/C2=C\[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: GLYCFAPDFGJCMI-UALMWKMKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was tested in vitro for its ability to inhibit rat liver HMG-CoA reductase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 320.39, ALogP 3.78, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: LVZWQSSWZVLAGU-IVJVFBROSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 300.45, ALogP 2.97, HBA 3, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: CWKBPHXRHSDCRL-VVYCWGTDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 376.54, ALogP 5.13, HBA 3, HBD 1, PSA 24.5, QED 0.8
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=C\[C@@H]1C[C@@H](O)CC(=O)O1)c1c(C)cc(C)cc1-2
InChIKey: YJDJAAUKUBEUGL-SGNWVPJISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was tested in vitro for its ability to inhibit rat liver HMG-CoA reductase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 348.44, ALogP 4.4, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(N)cc3[C@]1(C)CCN2CC1CC1
InChIKey: STNPURITMRUHGJ-OCBCSQNSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 270.42, ALogP 3.2, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(I)ccc4Cl)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: XZCOZCPAEZROHY-WRQNOASSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 589.22, ALogP 2.38, HBA 8, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(I)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: IQHJAUYJWIFZFF-MAUXMWESSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 584.8, ALogP 1.73, HBA 9, HBD 4, PSA 134.42, QED 0.25
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccc(N)c(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: QCQJRAODDRNEQU-OQVYSTTDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 569.79, ALogP 1.31, HBA 9, HBD 5, PSA 151.21, QED 0.18
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GSEPPCKOQUMRLH-ISRHKJNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 6.83 nM (pChEMBL 8.170000076293945)
Descriptors: MW 519.01, ALogP 2.75, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: QCATUPVGQKLFCK-KZOVSVDNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 554.78, ALogP 1.73, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4OCC(N)=O)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZWRNXJPEIGVJQX-DYBQNUGTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 536.38, ALogP 0.64, HBA 10, HBD 5, PSA 177.51, QED 0.26
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4OCc4ccccc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: DGZKRHKJMSCQBD-PFBLAMEFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 569.45, ALogP 3.35, HBA 9, HBD 4, PSA 134.42, QED 0.24
Compound (SMILES): O=C(CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)NCCOCCOCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: CZDCMZJBXDHSIG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]QNB binding to human muscarinic receptor M1
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 796.71
Compound (SMILES): O=C(CCCCCNC(=O)CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)NCCCCCC(=O)NCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: RXRSADPAEPENRI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]QNB binding to human muscarinic receptor M1
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 962.98
Compound (SMILES): O=C(CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)NCCOCCOCCOCCOCCOCCOCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: DIZUUDTUHKHLCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]QNB binding to human muscarinic receptor M1
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 972.92
Compound (SMILES): O=C(CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)NCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BMBAZCDXAOXROK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]QNB binding to human muscarinic receptor M1
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 764.71
Compound (SMILES): O=C(CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: GIMCIJLJWHVWJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]QNB binding to human muscarinic receptor M1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 708.6
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: LGQCVMYAEFTEFN-SCWIMFDPSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): BP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(O)nc(N)nc32)C1)OP(=O)(O)C(F)(F)P(=O)(O)O
InChIKey: CFJSMVJQDUTVTP-DJODAZQGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 517.02
Compound (SMILES): BP(=O)(OC[C@@H]1CC[C@H](n2ccc(N)nc2=O)O1)OP(=O)(O)C(F)(F)P(=O)(O)O
InChIKey: YCELIKDWZKFDCF-QQBKKVJRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.99
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F)OP(=O)(O)C(F)(F)P(=O)(O)O
InChIKey: BQEQGCZMIQXLIV-ILUGNXJGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 513.99
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1)OP(=O)(O)C(F)(F)P(=O)(O)O
InChIKey: IPLXOEPIZGVYRB-PDOAOVNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 499.03
Compound (SMILES): BP(=O)(OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OP(=O)(O)C(F)(F)P(=O)(O)O
InChIKey: UDHJMFCDWCBBKV-KTLAYLPHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 496
Compound (SMILES): BP(=O)(OC[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1)OP(=O)(O)C(F)(F)P(=O)(O)O
InChIKey: YOJBYHHDCJFCGU-QQBKKVJRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 481.97
Compound (SMILES): BP(=O)(OC[C@@H]1CC[C@H](n2cnc3c(O)nc(N)cc32)O1)OP(=O)(O)C(F)(F)P(=O)(O)O
InChIKey: JYIQHKXTTLORFF-JWHWPYRNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 520.02
Compound (SMILES): BP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OP(=O)(O)C(F)(F)P(=O)(O)O
InChIKey: IDZSMJJVFORAKQ-KTLAYLPHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 493.98
Compound (SMILES): BP(=O)(OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1)OP(=O)(O)C(F)(F)P(=O)(O)O
InChIKey: XGBGHOOWFWPHSP-UYAQXCIRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 505.01
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Br)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HYFDTLBXWNFVQO-KZOVSVDNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 507.78, ALogP 1.88, HBA 8, HBD 4, PSA 125.19, QED 0.39
Compound (SMILES): CC(=O)N[C@@H]1[C@H](OCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: VBYQWWMCAKMOQN-YRFMLNNJSA-N
Target: Beta-1,4-galactosyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15291
Assay: Inhibitory constant against human Beta-1,4-galactosyltransferase I using UDP-Gal (0-160 uM)
Measurement: Ki = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 511.6, ALogP -0.47, HBA 9, HBD 5, PSA 157.66, QED 0.27
Compound (SMILES): CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O[C@]4(C(=O)[O-])C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2NC(=O)c2ccc3ccccc3c2)[C@@H]1O.[Na+]
InChIKey: ACUSYQYRBVNQMU-BDEBOGSHSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Compound was tested for the inhibition of E-selectin-mediated cellular adhesion
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 1123.07
Compound (SMILES): CCCC[C@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)C(C6OC(=O)C(CO)=C6OC)O[C@]5(O3)[C@@H]1CCN42
InChIKey: JKKBPOIOBQBDAG-PLLHREKUSA-N
Target: Nicotinic acetylcholine receptor alpha1 subunit (SINGLE PROTEIN), Heliothis virescens
UniProt: O46128
Assay: Agonist activity at nAChR in Heliothis virescens neuronal cells by voltage clamp technique
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.49, ALogP 1.59, HBA 7, HBD 1, PSA 77.46, QED 0.67
Compound (SMILES): CCCC[C@]12[C@H]3C[C@H]4[C@H]5[C@H](C)C(C6OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1[C@H](O)CN42
InChIKey: UYJQMJHUNWUKTG-YLMSMMQMSA-N
Target: Nicotinic acetylcholine receptor alpha1 subunit (SINGLE PROTEIN), Heliothis virescens
UniProt: O46128
Assay: Agonist activity at nAChR in Heliothis virescens neuronal cells by voltage clamp technique
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.49, ALogP 1.59, HBA 7, HBD 1, PSA 77.46, QED 0.7
Compound (SMILES): O=C([O-])CCc1ccccc1CC1C2CCC(O2)C1c1nc(C(=O)NCCCCN2CCCCC2)co1.[Li+]
InChIKey: ZKBAXNDIDOKZNC-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 509.65, ALogP 4.19, HBA 6, HBD 2, PSA 104.9, QED 0.41
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C(CO)C(=O)[C@H]1O
InChIKey: JRKNAVUJDINNOX-MUWHJKNJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity towards S-adenosyl-homocysteine hydrolase was determined using [3H]AdoHcy as radioligand
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 261.24, ALogP -1.19, HBA 8, HBD 3, PSA 127.15, QED 0.62
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]1c1cccc(O)c1
InChIKey: QJIGJBFNKLGGML-WPRPVWTQSA-N
Target: Aromatic-L-amino-acid decarboxylase (SINGLE PROTEIN), Sus scrofa
UniProt: P80041
Assay: Inhibitory activity against pig kidney L-aromatic amino acid decarboxylase (Dopa decarboxylase)
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 193.2, ALogP 0.66, HBA 3, HBD 3, PSA 83.55, QED 0.64
Compound (SMILES): N=C(N)NCCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCN1C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CC[C@H](CNC(=N)N)CC1)C(N)=O
InChIKey: PCCHJIAHIWBHDQ-MXAFHECMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 767.98, ALogP 0.39, HBA 8, HBD 11, PSA 294.73, QED 0.05
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIKey: IPQVTOJGNYVQEO-KGFNBKMBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 862.75, ALogP -1.1, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CF)OCc1ccccc1
InChIKey: CAILNONEKASNSH-ZEQRLZLVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 30 mins by fluorometric end-point assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 462.52, ALogP 3.79, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c(Oc4cc(C(=O)O[C@@H]5O[C@@H]6COC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)O[C@H]6[C@@H]6OC(=O)c7cc(O)c(O)c(O)c7-c7cc(O)c(O)c(O)c7C(=O)O[C@@H]56)cc(O)c4O)c3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1
InChIKey: PAURBGYTYAPASF-UTIVGCTBSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia coli
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1871.28
Compound (SMILES): CC1=NC[C@@H](O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2N1
InChIKey: ULHKJBQUOHOHTO-SGIHWFKDSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: In vitro inhibition of adenosine deaminase in calf intestinal mucosa
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 282.3, ALogP -0.6, HBA 8, HBD 4, PSA 112.13, QED 0.58
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: IVNJEAWAFCTYOK-KCJKMGBGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 431.56, ALogP 4.83, HBA 3, HBD 1, PSA 56.13, QED 0.67
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3)CC1)C2
InChIKey: BYLQYVSGOUWHOF-HPOKFRIQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 413.57, ALogP 4.69, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): CCC[C@H]1C(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@H]2CCN(C(=O)CCN3CCCCC3)[C@H]12.Cl
InChIKey: KHHUXIAXKKCTCB-MFEYWNJFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity in human whole blood (HWB) elastase at a concentration of 10 uM
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.66, ALogP 3.63, HBA 5, HBD 0, PSA 78, QED 0.58
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccccc1.Cl
InChIKey: PGPLDSIZULSXAR-AUASKDNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 307.44, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2Cc1ccccc1.Cl
InChIKey: PGPLDSIZULSXAR-OTYVUIITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 307.44, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)/C=C/CN3CCCCC3)[C@H]21.Cl
InChIKey: UFCZUKYPBPXODT-OFTZGUNKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 397.54, ALogP 1.07, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(C#N)cc3)CC1)CC2.Cl
InChIKey: PPJAVVDBBJGPCQ-RZVMMVDZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.68, ALogP 4.14, HBA 5, HBD 1, PSA 90.27, QED 0.57
Compound (SMILES): COc1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OS(C)(=O)=O)cc4CC3)CC2)c1.Cl
InChIKey: IBXACZQZOLOKMN-KKQWCGMBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.7, ALogP 4.21, HBA 6, HBD 1, PSA 84.94, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3c(F)cccc3F)CC1)CC2.Cl
InChIKey: DERLLDSGKLKQTQ-NUVJTXAISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 516.65, ALogP 4.55, HBA 4, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3C#N)CC1)CC2.Cl
InChIKey: TVXUBUGUYDHFOP-ATYVOPEVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 505.68, ALogP 4.14, HBA 5, HBD 1, PSA 90.27, QED 0.57
Compound (SMILES): Br.CCCN(CCC)[C@H]1C[C@H]1c1cccc(O)c1
InChIKey: RZFHBGUXFBYYQG-YYLIZZNMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3cccc(F)c3)CC1)CC2.Cl
InChIKey: RAWUAPDGFBWSAH-XGBHSKADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 514.66, ALogP 4.34, HBA 5, HBD 1, PSA 75.71, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3cccc(F)c3)CC1)CC2.Cl
InChIKey: UMIPCAZSCZGNHC-XGBHSKADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 498.66, ALogP 4.41, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3cccc(C#N)c3)CC1)CC2.Cl
InChIKey: ZDLDUZOWMSPVDS-IYPDFNQCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.68, ALogP 4.14, HBA 5, HBD 1, PSA 90.27, QED 0.57
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3F)CC1)CC2.Cl
InChIKey: COJWDEAXXXOMBM-SPQIOHDBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 514.66, ALogP 4.34, HBA 5, HBD 1, PSA 75.71, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3F)CC1)CC2.Cl
InChIKey: KWOIRJGGAJVMCA-SPQIOHDBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 498.66, ALogP 4.41, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3cc(F)cc(F)c3)CC1)CC2.Cl
InChIKey: HWGPZRMHMOUQKX-CVPGWEHOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.65, ALogP 4.55, HBA 4, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2.Cl
InChIKey: GXBDUDDARGRFRF-AXZNLXDTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 498.66, ALogP 4.41, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCc1ccccc1.Cl
InChIKey: SKNSCJKTFZMRAP-UKYUNMIOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.49, ALogP 4.55, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCc1ccccc1.Cl
InChIKey: SKNSCJKTFZMRAP-DNQSJJPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 335.49, ALogP 4.55, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Br.CCCN(CCC)[C@H]1C[C@H]1c1ccccc1O
InChIKey: DOXBCNMQFJOJQY-IODNYQNNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 8.04 nM (pChEMBL 8.100000381469727)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): COc1ccccc1/C=C/C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OS(C)(=O)=O)cc3CC2)CC1.Cl
InChIKey: HPDNVZKGADAYFK-WDILRFRFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 526.7, ALogP 4.21, HBA 6, HBD 1, PSA 84.94, QED 0.39
Compound (SMILES): CCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCN3CCCCC3)[C@H]12.Cl
InChIKey: MUMGWRBTIKSUFT-WKLLBTDKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity in human whole blood (HWB) elastase at a concentration of 10 uM
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 385.53, ALogP 1.05, HBA 5, HBD 0, PSA 78, QED 0.68
Compound (SMILES): C[S+](CCCCc1c[nH]c2ccccc12)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-]
InChIKey: ZYFUFNMJCWMMKJ-OZQHBPARSA-M
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of compound against indole N-methyl transferase
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 469.59, ALogP 1.78, HBA 8, HBD 4, PSA 135.1, QED 0.23
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2C[C@@H](c3ccc(O)cc3)C(C)=C[C@H]2c2c(O)ccc(C(=O)/C=C/c3ccc(O)cc3O)c2O)c1O
InChIKey: QUEBGJZJUHNIEI-MLIZRPJVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 662.74, ALogP 7.75, HBA 9, HBD 7, PSA 175.75, QED 0.05
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc4ccc(-c5ccc(O)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: OTRZIYCZOYEUAW-YOGXROLPSA-N
Target: B-cell receptor CD22 (SINGLE PROTEIN), Mus musculus
UniProt: P35329
Assay: Binding affinity to mouse CD22 after 1 hr by competition ELISA
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 802.78, ALogP -2.24, HBA 16, HBD 11, PSA 303.49, QED 0.07
Compound (SMILES): NC(=O)c1cncc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: UINNILASBHZOTM-MYFZICLVSA-N
Target: Glutamate dehydrogenase 1, mitochondrial (SINGLE PROTEIN), Bos taurus
UniProt: P00366
Assay: Inhibition of bovine glutamate dehydrogenase (GDH) enzyme by competitive inhibition
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 663.43, ALogP -2.37, HBA 18, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): C[C@H](Cc1ccc(O)c(I)c1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UYWJRWJYHIMDES-DQXDPGMCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor using [3H]- CHA or [3H]- PIA
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 527.32, ALogP 0.79, HBA 10, HBD 5, PSA 145.78, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C(\F)Cl)[C@@H](O)[C@H]1O
InChIKey: XGUNXKSUYDVKHT-JRNZFHCCSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Activity determined in rat liver S-adenosyl-L-homocysteine hydrolase and expressed as Kinactivator values; NA= not applicable
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 301.67, ALogP 0.04, HBA 8, HBD 3, PSA 119.31, QED 0.68
Compound (SMILES): Cc1ccc2ccc(COC(=O)COCCOCC(=O)NC[C@@H]3O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@H]3O)cc2c1
InChIKey: HOJYPGNKUBGHDR-RMYPCDAUSA-N
Target: Beta-1,4-galactosyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15291
Assay: Inhibitory constant against human recombinant Beta-1,4-galactosyltransferase I
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 879.66, ALogP -2.43, HBA 20, HBD 9, PSA 350.62, QED 0.03
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](COCCOCCOCCOCc4ccc5ccccc5c4)[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DLIIRGQJAJBNLE-OXAWKINHSA-N
Target: Beta-1,4-galactosyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15291
Assay: Inhibitory constant against human galactosyltransferase using UDP-Gal
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 838.65, ALogP -1.37, HBA 19, HBD 8, PSA 313.68, QED 0.05
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3OCCOCCOCCOCc3ccc4ccccc4c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: CDKMUCHXKYLFSW-OXAWKINHSA-N
Target: Beta-1,4-galactosyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15291
Assay: Inhibitory constant against human recombinant Beta-1,4-galactosyltransferase I
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 838.65, ALogP -1.37, HBA 19, HBD 8, PSA 313.68, QED 0.05
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C(/F)Cl)[C@@H](O)[C@H]1O
InChIKey: XGUNXKSUYDVKHT-SFAISEFMSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Competitive inhibitory activity against rat liver S-Adenosyl-homocysteine hydrolase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 301.67, ALogP 0.04, HBA 8, HBD 3, PSA 119.31, QED 0.68
Compound (SMILES): N=c1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]3O)c2c(N)n1.[Na+]
InChIKey: KYWDWYFJMOWHEY-YIIYFZTRSA-M
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus helicase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 549.22, ALogP -2.57, HBA 16, HBD 9, PSA 329, QED 0.15
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=C1NNC(=O)c2c(ncn2[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)N1
InChIKey: HEMZXRUKJCLZJP-KOAXJDANSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus helicase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 539.18, ALogP -2.37, HBA 13, HBD 9, PSA 297.56, QED 0.16
Compound (SMILES): O=C(COCCOCCOCc1ccc2ccccc2c1)NNC[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O
InChIKey: GCKHATDNCUYAAI-RCPNPHRBSA-N
Target: Beta-1,4-galactosyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15291
Assay: Inhibitory constant against human recombinant Beta-1,4-galactosyltransferase I
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 866.66, ALogP -2.76, HBA 20, HBD 10, PSA 345.58, QED 0.03
Compound (SMILES): Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3c(N)nc4c(N)ncnc43)O[C@H]2n2c(N)nc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: GYIPTRYRBXCQCV-FJVAVWNESA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Displacement of [125I]-labeled 2-5A from 2-5A dependent Ribonuclease L (RNase L) of mouse liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1050.69
Compound (SMILES): [N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4n4c(N=[N+]=[N-])nc5c(N)ncnc54)O[C@H]3n3c(N=[N+]=[N-])nc4c(N)ncnc43)O[C@H]2n2c(N=[N+]=[N-])nc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: MECYXKPTPRZDEK-QHZFWZHOSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Displacement of [125I]-labeled 2-5A from 2-5A dependent Ribonuclease L (RNase L) of mouse liver
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1418.92
Compound (SMILES): Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4n4c(N)nc5c(N)ncnc54)O[C@H]3n3c(N)nc4c(N)ncnc43)O[C@H]2n2c(N)nc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: FLFMZRJLSZOJHF-QHZFWZHOSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Displacement of [125I]-labeled 2-5A from 2-5A dependent Ribonuclease L (RNase L) of mouse liver
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1314.93
Compound (SMILES): [N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4c(N=[N+]=[N-])nc5c(N)ncnc54)O[C@H]3n3c(N=[N+]=[N-])nc4c(N)ncnc43)O[C@H]2n2c(N=[N+]=[N-])nc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: XHIKJSKQFMFXAJ-QHZFWZHOSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Displacement of [125I]-labeled 2-5A from 2-5A dependent Ribonuclease L (RNase L) of mouse liver
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1498.9
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCF
InChIKey: KLMRIDSISPSRPK-KYNGSXCRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-PPP as radioligand.
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 305.44, ALogP 4.06, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): F[C@H]1CCNC[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: QAMSRCBRYCCTDQ-HOTGVXAUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 294.37, ALogP 4.25, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccoc3)[nH]c2c1
InChIKey: YJLRKPZNGHUDFO-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 302.32, ALogP 3.98, HBA 2, HBD 2, PSA 40.96, QED 0.75
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c[nH]c2c1
InChIKey: HGYQATXPDPUIQH-NWDGAFQWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 236.26, ALogP 2.72, HBA 1, HBD 2, PSA 27.82, QED 0.78
Compound (SMILES): O[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PFDVSVHNCJWHMX-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 292.38, ALogP 3.27, HBA 2, HBD 3, PSA 48.05, QED 0.68
Compound (SMILES): Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H](C(=O)O)[C@@H]32)cc1F
InChIKey: OLALWTFFZKWKBI-GQRCEMNMSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of CaSR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 509.66, ALogP 5.25, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): CN(C)C1=CC2Oc3cc(N(C)C)ccc3C(c3ccc(C(=O)NC[C@@H]4O[C@H](O[C@H]5[C@@H](O)[C@H](O[C@@H]6[C@H](O)[C@H](N)C[C@@H](N)[C@H]6O[C@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]6N)O[C@@H]5CO)[C@H](N)[C@H](O)[C@@H]4O)cc3C(=O)O)=C2C=C1
InChIKey: FTQIPUIASISKOY-KFALYHEVSA-N
Target: Human immunodeficiency virus type 1 REV (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q77Y21
Assay: Tested for the ability to bind the HIV-1 RRE-RNA construct by fluorescence anisotropy
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1030.09
Compound (SMILES): C=CCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@@H](OP(C)(=O)O)[C@H]2O)c1=O
InChIKey: WZEYOAOZBZLZCX-SDBHATRESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound against reverse transcriptase (RT) in cell free RT.
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 400.33, ALogP -0.12, HBA 10, HBD 2, PSA 137.93, QED 0.48
Compound (SMILES): C#CCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@@H](OP(C)(=O)O)[C@H]2O)c1=O
InChIKey: ULKJFTCLZWHWMH-SDBHATRESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound against reverse transcriptase (RT) in cell free RT.
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 398.31, ALogP -0.67, HBA 10, HBD 2, PSA 137.93, QED 0.48
Compound (SMILES): C=CCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@@H](OP(C)(O)=S)[C@H]2OC)c1=O
InChIKey: PIMJVLDKVZVLAH-JYMZSVPBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound against reverse transcriptase (RT) in cell free RT.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 430.42, ALogP 0.65, HBA 10, HBD 1, PSA 109.86, QED 0.48
Compound (SMILES): C#CCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@@H](OP(C)(=O)O)[C@H]2OC)c1=O
InChIKey: RCFGTSWDCWCBDW-XNIJJKJLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound against reverse transcriptase (RT) in cell free RT.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.34, ALogP -0.01, HBA 10, HBD 1, PSA 126.93, QED 0.49
Compound (SMILES): CCCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@@H](OP(C)(=O)O)[C@H]2OC)c1=S
InChIKey: QKBWPTWGIDAGPF-BPGGGUHBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound against reverse transcriptase (RT) in cell free RT.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 432.44, ALogP 2.13, HBA 10, HBD 1, PSA 109.86, QED 0.5
Compound (SMILES): CCCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@@H](OP(C)(=O)O)[C@H]2OC)c1=O
InChIKey: SAOJGNFIJDGXSC-XNIJJKJLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound against reverse transcriptase (RT) in cell free RT.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 416.37, ALogP 0.76, HBA 10, HBD 1, PSA 126.93, QED 0.62
Compound (SMILES): C=CCn1cnc2c(ncn2[C@@H]2O[C@H](COC)[C@@H](OP(C)(=O)O)[C@H]2OC)c1=O
InChIKey: OMRJZVDBLBYMRE-XNIJJKJLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound against reverse transcriptase (RT) in cell free RT.
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.36, ALogP 0.54, HBA 10, HBD 1, PSA 126.93, QED 0.49
Compound (SMILES): Cc1nc(N)nc(O)c1N(CCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: WJMIBUYERCQKCS-CIKZGZDFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 752.63, ALogP -1.15, HBA 16, HBD 10, PSA 342.08, QED 0.07
Compound (SMILES): Nc1nc(O)c2c(n1)CCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: SCFXNVIWVSBPLO-WMGAJAHGSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 764.64, ALogP -1.15, HBA 16, HBD 10, PSA 342.08, QED 0.08
Compound (SMILES): Cc1nc(N)nc(O)c1N(CCN(C)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: PCYXASZNUXLJJV-XVQIHIMPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 766.66, ALogP -1.13, HBA 16, HBD 9, PSA 333.29, QED 0.07
Compound (SMILES): OC[C@@H]1N=C(NCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: BQHXLVRLDGOOJK-USZNOCQGSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4FZV0
Assay: Inhibition against Beta-mannosidase in snail
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 266.3, ALogP -1.37, HBA 6, HBD 5, PSA 105.31, QED 0.46
Compound (SMILES): CO[C@H]1O[C@@H](CNC2=N[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QSHILOJHYOMXDU-IJVFZIQXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition against beta-glucosidase in sweet almond
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 352.34, ALogP -5.11, HBA 11, HBD 8, PSA 184.46, QED 0.24