lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)O
InChIKey: UFPQIRYSPUYQHK-WAQVJNLQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against 5-lipoxygenase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.46, ALogP 5.2, HBA 2, HBD 1, PSA 49.83, QED 0.22
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)c(NC(=O)CCC)cnc32)cc1
InChIKey: HQFMXUUQMSPIBV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 605.76, ALogP 6.36, HBA 8, HBD 2, PSA 132.28, QED 0.17
Compound (SMILES): CCCC(=O)Nc1cnc2c(nc(CCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)c3ccc(CCC)cc3)cc2)c1C
InChIKey: HEEXQVVZPCZGQB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 651.83, ALogP 7.22, HBA 7, HBD 2, PSA 123.05, QED 0.14
Compound (SMILES): CCCC(=O)Nc1cnc2c(nc(CCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)c3ccccc3)cc2)c1C
InChIKey: NNRFLDZANQTVIG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 609.75, ALogP 6.26, HBA 7, HBD 2, PSA 123.05, QED 0.18
Compound (SMILES): COC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1
InChIKey: LAHWVQFOBUUDBA-UWVGGRQHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Compound was tested for inhibitory activity against Leukotriene A4 hydrolase from human leukocytes
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 209.25, ALogP 0.09, HBA 4, HBD 2, PSA 72.55, QED 0.69
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3cc(NC(=O)CCCC)cnc32)cc1
InChIKey: KGCHTOCREGOVGB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 591.73, ALogP 6.05, HBA 8, HBD 2, PSA 132.28, QED 0.18
Compound (SMILES): CCCCc1nc2cc(NC(=O)N(c3ccccc3)c3ccccc3)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WKPOMGFKFXKABL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 633.76, ALogP 8.35, HBA 7, HBD 2, PSA 117.51, QED 0.16
Compound (SMILES): CCCCC(=O)N(Cc1ccccc1)c1cc2nc(CCCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2nc1C
InChIKey: FDKINUWMHLXGDY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 612.78, ALogP 7.7, HBA 7, HBD 1, PSA 105.48, QED 0.14
Compound (SMILES): Cc1ccc([C@H]2CN(C)CCc3cc(Cl)c(O)cc32)cc1
InChIKey: DJPLTVGGRASQFH-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to displace [3H]- SCH 23390 against Dopamine receptor D1
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 301.82, ALogP 3.97, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1ccccc1[C@H]1CN(C)CCc2cc(Cl)c(O)cc21
InChIKey: IUSYOTYODLWHQQ-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to displace [3H]- SCH 23390 against Dopamine receptor D1
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 301.82, ALogP 3.97, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Fc1cccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1
InChIKey: MAWRDJKYIIEEBO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 315.35, ALogP 4.94, HBA 2, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCN1CCC(c2ccccc2)CC1
InChIKey: YOOUNLNKTHKXOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 1 in guinea pig brain homogenate with 0.5 nM [3H](+)-PENT
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.59, ALogP 4.75, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): OC(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: NWEUWFWKUVBVEY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was tested for the inhibition of 5-lipoxygenase (5-Lpo) in guinea pig.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 347.44, ALogP 4.96, HBA 4, HBD 1, PSA 42.35, QED 0.55
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: AZWFFFVMFZSSNJ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Suc-Leu-Tyr-AMC binding to human mu-calpain from erythrocytes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 493.59, ALogP 2.02, HBA 5, HBD 2, PSA 126.64, QED 0.46
Compound (SMILES): Cc1c[nH]c(C(O)c2cccc(OCc3ccc4ccccc4c3)c2)n1
InChIKey: FSRBLRMGGUOMBT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was tested for the inhibition of 5-lipoxygenase (5-Lpo) in guinea pig.
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 344.41, ALogP 4.53, HBA 3, HBD 2, PSA 58.14, QED 0.56
Compound (SMILES): CC1(C)OCC(C2OC3OC(C)(C)OC3[C@H]2OS(N)(=O)=O)O1
InChIKey: NEFHIYCLJNJIDP-DVOJEQBISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): C[C@]12CCC(OS(N)(=O)=O)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: PGZGPYMGHNIKHG-WYTRLKPUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 367.51, ALogP 3.11, HBA 4, HBD 1, PSA 86.46, QED 0.76
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CS[C@@H]1c1ccccc1
InChIKey: ZRXYQWSANXCOEH-KGVIQGDOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 444.58, ALogP 2.62, HBA 5, HBD 3, PSA 86.71, QED 0.55
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CS[C@H]1c1ccccc1
InChIKey: ZRXYQWSANXCOEH-FGSXEWAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 444.58, ALogP 2.62, HBA 5, HBD 3, PSA 86.71, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C1(O)CCN([C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: BANXBIPCXMRHJA-RACKDBBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 599.77, ALogP 4.34, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@]1(O)CCN([C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)C1
InChIKey: NXJBGBMSUYPTGF-IREVDNFNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 585.75, ALogP 3.95, HBA 6, HBD 4, PSA 111.13, QED 0.3
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCN(C)CCCOP(=O)(O)OP(=O)(O)O
InChIKey: SVYTUSJNSQHMMG-LCAIAVFMSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibitory activity against the human recombinant geranylgeranyl diphosphate synthase (GGPPSase).
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 467.48, ALogP 5.34, HBA 5, HBD 3, PSA 116.53, QED 0.16
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCC2CCCC2)cc1
InChIKey: DDHDEBQSQARBLD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 544.72, ALogP 6.1, HBA 6, HBD 1, PSA 93.95, QED 0.27
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1F
InChIKey: JZSYDIHQPGCMDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 353.38, ALogP -0.29, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): CC(=O)Oc1cccc(-c2cc3cc(OC(C)=O)ccc3oc2=O)c1
InChIKey: HRQARCVWFXPLAT-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was determined as log 1/IC50
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 338.32, ALogP 3.31, HBA 6, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): CCCCCCN1C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H]1CS
InChIKey: AEUUTYUOXUWBSW-LSDHHAIUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (Matrix metalloprotease-1)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.47, ALogP 1.83, HBA 4, HBD 2, PSA 62.3, QED 0.56
Compound (SMILES): CCCC[C@H]1C(=O)N[C@@H](CS)C(=O)N1CC1CCCCC1
InChIKey: AKXUEZCVUDYBQE-KBPBESRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metalloprotease-1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 312.48, ALogP 2.38, HBA 3, HBD 2, PSA 49.41, QED 0.74
Compound (SMILES): Nc1c(I)cc(S(N)(=O)=O)cc1I
InChIKey: BYEIAMGUAPMMHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424, ALogP 1.13, HBA 3, HBD 2, PSA 86.18, QED 0.52
Compound (SMILES): Nc1c(Br)cc(S(N)(=O)=O)cc1I
InChIKey: DOLZXEMWQANNMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377, ALogP 1.28, HBA 3, HBD 2, PSA 86.18, QED 0.57
Compound (SMILES): Nc1c(Br)cc(S(N)(=O)=O)cc1Br
InChIKey: DLXJPWSYRLLYSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 330, ALogP 1.44, HBA 3, HBD 2, PSA 86.18, QED 0.76
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCCCN1CCC(c2ccccc2)CC1
InChIKey: HCPOPSHJPZBCTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 1 in guinea pig brain homogenate with 0.5 nM [3H](+)-PENT
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 495.67, ALogP 5.92, HBA 3, HBD 1, PSA 52.65, QED 0.28
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCc3ccccc3)cc2)c(C(=O)NO)c1
InChIKey: QVIMBPCQZGHONM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 530.65, ALogP 5.44, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): CCC(OC)(c1nccs1)c1ccccc1OCc1ccc2ccccc2c1
InChIKey: MDYVWOZHCSEKKE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 389.52, ALogP 6.18, HBA 4, HBD 0, PSA 31.35, QED 0.38
Compound (SMILES): CCC(O)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nc(C)cs1
InChIKey: DQDPLVXAEUSMTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in mouse macrophages.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 389.52, ALogP 5.83, HBA 4, HBD 1, PSA 42.35, QED 0.45
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: YJGPWNCHDJDGJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D2 receptor
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 483.44, ALogP 5.39, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: SWPAWRHBFNDXEU-BCRBLDSWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 790.74, ALogP 6.75, HBA 6, HBD 5, PSA 133.52, QED 0.08
Compound (SMILES): CCCCC(=O)Nc1cnc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCCC)cc1
InChIKey: VTYQUMYAMNOMEY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 603.79, ALogP 6.61, HBA 7, HBD 2, PSA 123.05, QED 0.16
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3cc(OC(C)=O)c(OC(C)=O)cc3oc2=O)cc1OC(C)=O
InChIKey: BDSVHLVOOYTLCD-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was determined as log 1/IC50
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.32
Compound (SMILES): CC(C)=CCC/C(C)=C/CCN(C)CCCOP(=O)(O)OP(=O)(O)O
InChIKey: PNEIVJAQBZSMGD-XNTDXEJSSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibitory activity against the human recombinant geranylgeranyl diphosphate synthase (GGPPSase).
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 399.36, ALogP 3.62, HBA 5, HBD 3, PSA 116.53, QED 0.24
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCN(C)CCOP(=O)(O)OP(=O)(O)O
InChIKey: OEMBPHBKZPOPBN-NWLVNBMCSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibitory activity against the human recombinant geranylgeranyl diphosphate synthase (GGPPSase).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.45, ALogP 4.95, HBA 5, HBD 3, PSA 116.53, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]c1)C3
InChIKey: DNJOFKHBWCKQQV-MUSDWVDSSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 556.67, ALogP 2.19, HBA 5, HBD 4, PSA 136.29, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C(=O)OC)C3)N(C)C(C)=O
InChIKey: AONGRTQKAZELPJ-WFQATOBKSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 572.62, ALogP -0.03, HBA 8, HBD 3, PSA 179.49, QED 0.24
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCN)NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4c(Cl)cccc4Cl)c3c2)cc1
InChIKey: VEXGCTQFKZUHTM-UWXQCODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 820.77, ALogP 6.76, HBA 7, HBD 5, PSA 142.75, QED 0.07
Compound (SMILES): CC(C)CCNC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: WABAJXKDQWZIOJ-KGLIPLIRSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULA0
Assay: Compound was tested for binding affinity towards cytosolic aminopeptidase
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 264.37, ALogP 1.08, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): COC(=O)C(O)[C@H](N)Cc1ccccc1
InChIKey: LAHWVQFOBUUDBA-YHMJZVADSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibitory activity against Leucine aminopeptidase
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 209.25, ALogP 0.09, HBA 4, HBD 2, PSA 72.55, QED 0.69
Compound (SMILES): CC(C)C[C@@H](N)CS
InChIKey: GXEDNWSUKCJLLB-ZCFIWIBFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against Aminopeptidase M
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 133.26, ALogP 1.29, HBA 2, HBD 2, PSA 26.02, QED 0.56
Compound (SMILES): NCCCC[C@@H](N)CS
InChIKey: ONDNDTMAYANFKN-ZCFIWIBFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against Aminopeptidase M
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 148.27, ALogP 0.37, HBA 3, HBD 3, PSA 52.04, QED 0.39
Compound (SMILES): O=C1N[C@@H](CS)C(=O)N(Cc2ccc3ccccc3n2)[C@H]1CC1CCCCC1
InChIKey: SKDNVHHXHPMJHN-PMACEKPBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metalloprotease-1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 397.54, ALogP 3.33, HBA 4, HBD 2, PSA 62.3, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@]1(O)CCCN([C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)C1
InChIKey: SJWQFWLXMXSQHA-ZMGGXKTPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 599.77, ALogP 4.34, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: GZVZFHVZVPWHDV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 1 in guinea pig brain homogenate with 0.5 nM [3H](+)-PENT
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 468.6, ALogP 4.08, HBA 4, HBD 1, PSA 55.89, QED 0.4
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: YYQUGNLGTLHJFO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 297.36, ALogP 4.81, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CCCCc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@H](C=O)CC(=O)O
InChIKey: OQQIXFDJYGLQKH-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 455.51, ALogP 1.92, HBA 6, HBD 3, PSA 134.57, QED 0.4
Compound (SMILES): O=C(O)CN1C[C@@H](c2ccccc2)SC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O
InChIKey: NJJAYVBTDLODRZ-AABGKKOBSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.61, ALogP 2.66, HBA 5, HBD 3, PSA 86.71, QED 0.53
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CSC[C@H]1c1ccccc1
InChIKey: RPFUTHPKYWZKJI-AABGKKOBSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.61, ALogP 2.66, HBA 5, HBD 3, PSA 86.71, QED 0.53
Compound (SMILES): C/C(=C\CC/C(C)=C/COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCCN(C)C
InChIKey: MQTYWKZQFYMNDN-WNWLUAIZSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibitory activity against the human recombinant geranylgeranyl diphosphate synthase (GGPPSase).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.45, ALogP 4.95, HBA 5, HBD 3, PSA 116.53, QED 0.24
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: HLLXLLIJOGRJAZ-SIQHPVEJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: In vitro competitive binding to FK506 binding protein 12 versus tritiated FK-506.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 777.99, ALogP 4.08, HBA 12, HBD 3, PSA 178.36, QED 0.2
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc5c(ccn5C)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: BDSBJUGHRWINKN-HLCCTNQESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: In vitro competitive binding to FK506 binding protein 12 versus tritiated FK-506.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 907.15, ALogP 6.66, HBA 13, HBD 2, PSA 172.29, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)N(C)C(C)=O
InChIKey: PRNAJBBNAVROIQ-CXTHYWKRSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 495.58, ALogP 0.7, HBA 6, HBD 3, PSA 140.39, QED 0.49
Compound (SMILES): NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccco1
InChIKey: ZWUYDOVJXJALKG-PXLJZGITSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 780.7, ALogP 6.35, HBA 7, HBD 5, PSA 146.66, QED 0.08
Compound (SMILES): NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccn1
InChIKey: BEWLPDVTVIFJAJ-ZPGRZCPFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 791.73, ALogP 6.15, HBA 7, HBD 5, PSA 146.41, QED 0.09
Compound (SMILES): CC(C)(C)NC(=O)[C@H](CC1CCCCC1)N1CCC[C@](O)([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIKey: FZLZBVSWEAAWAB-ZBKIVJSUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.77, ALogP 5.2, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): O=C(NC/C=C\CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIKey: DHOCETPWLQILEE-PLNGDYQASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 404.34, ALogP 4.1, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): CC(C)c1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: ORHRVRHDBVLGSO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 5.93, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIKey: DHOCETPWLQILEE-SNAWJCMRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 404.34, ALogP 4.1, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): c1ccc(-c2nc(-c3ccncc3)c(-c3ccc(C4CCCCC4)cc3)[nH]2)cc1
InChIKey: DLDADGQNHVHAGP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 379.51, ALogP 6.85, HBA 2, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)c(NC(=O)CCC)cnc32)cc1
InChIKey: ARDOFRQYQZJOFJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 604.78, ALogP 5.93, HBA 7, HBD 3, PSA 135.08, QED 0.16
Compound (SMILES): CCCC(=O)Nc1cnc2c(nc(CCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)OCc3ccccc3)cc2)c1C
InChIKey: ICPLZZQJLMKXMZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 639.78, ALogP 6.76, HBA 8, HBD 2, PSA 132.28, QED 0.15
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3cc(NC(=O)CCCC)c(C)nc32)cc1
InChIKey: WBIXDQUYJJTNNI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membranes
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 633.82, ALogP 7.14, HBA 8, HBD 2, PSA 132.28, QED 0.13
Compound (SMILES): N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: MFWZRUBWKSVEMR-NRFANRHFSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.41, ALogP 5.04, HBA 3, HBD 1, PSA 52.32, QED 0.57
Compound (SMILES): O=C(O)CN1CCSC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O
InChIKey: YKMWSYUXLGCQLN-KGLIPLIRSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 382.51, ALogP 0.92, HBA 5, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)[C@H](NC(=O)[C@@H](S)Cc2ccccc2)CS[C@@H]1c1ccccc1
InChIKey: WPBIKWVRPXPANA-LLGFUMIMSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 430.55, ALogP 2.37, HBA 5, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): C[C@@H]1SCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: OFEPREZSTFJTEA-UBHSHLNASA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.51, ALogP 1.41, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): CC(C)C[C@@H](C(=O)NC(C)(C)C)N1CCC[C@@](O)([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIKey: YCSRTJWGTJHQKF-LXWOLXCRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.7, ALogP 4.28, HBA 5, HBD 3, PSA 90.9, QED 0.51
Compound (SMILES): O=C(NC/C=C\CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: ZCTVOGWWMHRQLN-ARJAWSKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: ZCTVOGWWMHRQLN-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): NCCCNC(=O)[C@H](CCN)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1
InChIKey: MCZCDUNDDRSRMG-LQJZCPKCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 756.18, ALogP 5.28, HBA 7, HBD 6, PSA 159.54, QED 0.09
Compound (SMILES): NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCCN1CCCC1
InChIKey: LTPVZSWFAVYBIG-BCRBLDSWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 811.81, ALogP 6.04, HBA 7, HBD 5, PSA 136.76, QED 0.09
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O
InChIKey: MRAXRWPDPQKROS-QFIPXVFZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 503.56, ALogP 2.36, HBA 6, HBD 3, PSA 134.57, QED 0.31
Compound (SMILES): N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)c1cccc(C(=O)O)c1
InChIKey: HZHPPRXAKNIULN-NRFANRHFSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.42, ALogP 3.72, HBA 4, HBD 2, PSA 89.62, QED 0.59
Compound (SMILES): CCCCCc1cc(OS(N)(=O)=O)cc(OS(N)(=O)=O)c1
InChIKey: GZXGFYQMSXSDME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 338.41, ALogP 0.58, HBA 6, HBD 2, PSA 138.78, QED 0.66
Compound (SMILES): N[C@H](CS)Cc1ccc(OCc2ccccc2)cc1
InChIKey: ZGZUKKMFYTUYHA-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Ability to inhibit amidase activity of LTA4 hydrolase (1.4 ug) purified from human leukocytes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 273.4, ALogP 3.07, HBA 3, HBD 2, PSA 35.25, QED 0.79
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CS[C@@H]1c1ccccc1
InChIKey: WPBIKWVRPXPANA-XGHQBKJUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral Endopeptidase isolated from rat kidney.
Measurement: IC50 = 1352 nM (pChEMBL 5.869999885559082)
Descriptors: MW 430.55, ALogP 2.37, HBA 5, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): COc1cccc(-c2cc3cc(OC(C)=O)ccc3oc2=O)c1
InChIKey: UALVTUQNCCTSPY-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was determined as log 1/IC50
Measurement: IC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 310.31, ALogP 3.39, HBA 5, HBD 0, PSA 65.74, QED 0.42
Compound (SMILES): CC(=O)OC1CC2CC1N(C)C2
InChIKey: RUJWXIZWLKRTGN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M1 transfected with CHO cell
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)CC1
InChIKey: DSQXAOLERDQQCP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 611.53, ALogP 4.49, HBA 7, HBD 2, PSA 102.42, QED 0.34
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: IQRXOCGLSGCNLE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 556.66, ALogP 3.5, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): COC(CNC(=O)c1ccc2c(c1)C(=O)N(c1cccc(F)c1)C2=O)CN1CCN(c2ccccc2OC(C)C)CC1
InChIKey: FSAKTEBFSIPADS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 574.65, ALogP 3.98, HBA 7, HBD 1, PSA 91.42, QED 0.37
Compound (SMILES): CC(=O)OC1CC2CC1CN2Cc1ccccc1
InChIKey: CEYKSYHOKKXLMF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M1 transfected with CHO cell
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 245.32, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc4nsnc4c3)cccc12
InChIKey: MJRKLVXQXHHVNX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membrane Endothelin A receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 384.49, ALogP 3.71, HBA 6, HBD 1, PSA 75.19, QED 0.58
Compound (SMILES): O=C(NCCCN1CCOCC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: XCUWJUVRTCFEJC-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Suc-Leu-Tyr-AMC binding to human mu-calpain from erythrocytes
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 584.72, ALogP 2.83, HBA 6, HBD 2, PSA 108.05, QED 0.27
Compound (SMILES): CNCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RYEXOLQLPFUDTC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.48, ALogP 3.35, HBA 7, HBD 3, PSA 121.61, QED 0.36
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JIBVHQBGLJITFH-CUBALJKWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from rat brain membrane Adenosine A1 receptor
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 481.29, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.41
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: FTUSJUADLVNIGZ-VKJWDYEOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: In vitro competitive binding to FK506 binding protein 12 versus tritiated FK-506.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 854.09, ALogP 6.17, HBA 12, HBD 2, PSA 167.36, QED 0.17
Compound (SMILES): COc1ccc(OS(N)(=O)=O)cc1
InChIKey: XAQTXSHCLKDVCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 203.22, ALogP 0.28, HBA 4, HBD 1, PSA 78.62, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: ZAGGHEFVRDOWDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 345.42, ALogP 3.54, HBA 3, HBD 1, PSA 69.39, QED 0.66
Compound (SMILES): NS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIKey: RTFOKBBERJXJKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 263.14, ALogP 0.96, HBA 3, HBD 1, PSA 69.39, QED 0.49
Compound (SMILES): N[C@@H](Cc1ccccc1)[C@H](O)C(=O)OCc1ccccc1
InChIKey: WDBUVZDZTQZXFC-HOTGVXAUSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.34, ALogP 1.66, HBA 4, HBD 2, PSA 72.55, QED 0.79
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C1(O)CCN([C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1)O[C@H]1CCOC1
InChIKey: PDYXVDFSRDEYPE-MUJVKIGASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 613.76, ALogP 3.33, HBA 7, HBD 4, PSA 120.36, QED 0.28
Compound (SMILES): COc1cccc(C(=O)NC2C(O)[C@@H](COP(=O)(O)O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIKey: WCJVICQJLSYOTE-NLRLUFBBSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration of compound against glyceraldehyde-3-phosphate dehydrogenase was determined
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 620.56, ALogP 2.77, HBA 11, HBD 5, PSA 190.18, QED 0.14
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3CCc3ccccc32)cc1
InChIKey: KWUXZRHGULTCMW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Compound was tested for the inhibition of [3H]AVP binding to Dawley rat kidney medullary Vasopressin V1a receptor
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.55, ALogP 6.19, HBA 2, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(F)(F)F)cc1
InChIKey: GAQDSBGIBYHVQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 241.19, ALogP 1.29, HBA 3, HBD 1, PSA 69.39, QED 0.85
Compound (SMILES): N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(=O)OCc1ccccc1
InChIKey: KPMSBJXCMIJUDG-QFIPXVFZSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97629
Assay: Inhibitory concentration against aminopeptidase M
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.45, ALogP 3.45, HBA 5, HBD 1, PSA 78.62, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Oc3ccccc32)cc1
InChIKey: FPJDZGIWNCCHKP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 434.5, ALogP 6.2, HBA 3, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1F
InChIKey: DJNVZUYGTQXQQP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 425.46, ALogP 5.09, HBA 3, HBD 1, PSA 54.34, QED 0.5
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3cc(OC(C)=O)ccc3oc2=O)cc1
InChIKey: QPRSTXVLFBGNFC-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was determined as log 1/IC50
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 338.32, ALogP 3.31, HBA 6, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C=O)C(=O)O)C3)N(C)C(C)=O
InChIKey: MZDVCOYYTAHLOR-WUTPFUBCSA-N
Target: Granzyme B (SINGLE PROTEIN), Homo sapiens
UniProt: P10144
Assay: Inhibition against human granzyme B
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 500.55, ALogP 0.04, HBA 6, HBD 3, PSA 153.19, QED 0.32
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)n2Cc1cc2nsnc2cc1C
InChIKey: RXKXHBLTJDZCBK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membrane Endothelin A receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.58, ALogP 6.17, HBA 7, HBD 1, PSA 86.47, QED 0.28
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIKey: KLUTZDJBVDPOFE-WOJBJXKFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.42, ALogP 3.53, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): N[C@@H](Cc1ccccc1)[C@H](O)C(=O)NCc1ccccc1
InChIKey: UHDSMWWEIRIUER-HOTGVXAUSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 1.23, HBA 3, HBD 3, PSA 75.35, QED 0.75
Compound (SMILES): N[C@@H](Cc1ccccc1)[C@H](O)C(=O)NCCC(=O)O
InChIKey: MZXYZGMKLPCJRH-JQWIXIFHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 266.3, ALogP -0.49, HBA 4, HBD 4, PSA 112.65, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Nc3ccccc32)cc1
InChIKey: WAEMSRXKPZPDLP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of [3H]AVP binding to Dawley rat hepatic vasopressin V1a receptor.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 433.51, ALogP 6.15, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): O=c1oc2ccc(/N=C/c3ccco3)cc2cc1-c1ccc2c(c1)OCO2
InChIKey: GBSDWXDIUDVARV-SSDVNMTOSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was determined as log 1/IC50
Measurement: IC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 359.34, ALogP 4.53, HBA 6, HBD 0, PSA 74.17, QED 0.4
Compound (SMILES): O=c1oc(-c2ccc(O)cc2)cc2cccc(O)c12
InChIKey: UOQJBAKMQGQLNN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human HeLa cells assessed as reduction in TNF-alpha induced PGE2 production preincubated for 2 hrs followed by TNF-alpha addition for 24 hrs by ELISA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7