lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(O)nc(SC2CCCC2)nc1Cc1cccc2ccccc12
InChIKey: IIALOYSJVJWXRV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound concentration required to inhibit the HIV-1 recombinant Reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.49, ALogP 5.27, HBA 4, HBD 1, PSA 46.01, QED 0.65
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(Cc2cccc3ccccc23)n1
InChIKey: BTGBRPMNUAOQSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound concentration required to inhibit the HIV-1 recombinant Reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.48, ALogP 5.13, HBA 4, HBD 1, PSA 46.01, QED 0.52
Compound (SMILES): Nc1nc2c(O)nc(N)n(Cc3ccco3)c-2n1
InChIKey: WEEOMNXEKMPXSL-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 246.23, ALogP 0.29, HBA 8, HBD 3, PSA 129.01, QED 0.59
Compound (SMILES): COc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21
InChIKey: WVYZLMJSNLVPPG-QZTJIDSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Clc1ccc([C@@H]2CN3CCC[C@H]3c3cc(Cl)ccc32)cc1
InChIKey: AYPHLNYJPXDWTG-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): N[C@H](CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: KBJZPNMDKSNLIZ-MRVPVSSYSA-N
Target: Kynureninase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70712
Assay: Tested for inhibitory activity against kynureninase from rat liver
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 238.2, ALogP 0.58, HBA 5, HBD 2, PSA 123.53, QED 0.44
Compound (SMILES): COc1ccc(C(CC2CCNCC2)c2ccccc2)cc1OC1CCCC1
InChIKey: PCUJNQIWQYNCKA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 379.54, ALogP 5.54, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CCOC(=O)C1COC([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2cccc3ccccc23)=N1
InChIKey: SAGOLQJOHHFBJI-HMTLIYDFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 461.47, ALogP 3.45, HBA 7, HBD 1, PSA 120.13, QED 0.31
Compound (SMILES): CC(NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12)C(=O)N1CCCC1
InChIKey: KPCYEEKJNZWMNU-LUTIACGYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 488.54, ALogP 3.22, HBA 5, HBD 2, PSA 121.65, QED 0.37
Compound (SMILES): CC[C@@H](NC(=O)N1C(=O)[C@@H](C)[C@@H]1SCc1ccccn1)c1ccccc1
InChIKey: YJXLFWWMHXAZHE-BJZITVGISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 369.49, ALogP 3.98, HBA 4, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: VJKNBDCIDUNQLS-HOTGVXAUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 450.49, ALogP 0.7, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): C[C@H](NCCc1ccc(NCC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
InChIKey: GLYJSFOAMOWVFN-BUXKBTBVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 378.86, ALogP 2.8, HBA 5, HBD 5, PSA 101.82, QED 0.46
Compound (SMILES): C=CCN1C(=NC#N)N(CC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: UWSGDQAIOBOUMX-NGSHPTGOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 430.55, ALogP 2.76, HBA 4, HBD 2, PSA 83.09, QED 0.5
Compound (SMILES): CCCN1C(=NC#N)N(CCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: IWEMVKDXRNEHDH-NGSHPTGOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.58, ALogP 3.21, HBA 4, HBD 2, PSA 83.09, QED 0.62
Compound (SMILES): FC(F)(F)c1cccc([C@@H]2CN3CCCC3c3cc(Cl)ccc32)c1
InChIKey: HZLIZTZPUBOXCK-ZENAZSQFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 351.8, ALogP 5.64, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): COc1ccc(C(Cc2ccc(C(=O)O)cc2)c2ccccc2)cc1OC1CCCC1
InChIKey: ZTWFYOZXHYHJBN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 416.52, ALogP 6.09, HBA 3, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2ccc3ccccc3c2)n1
InChIKey: VQGBUCJNARIXCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound concentration required to inhibit the HIV-1 recombinant Reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 324.45, ALogP 4.82, HBA 4, HBD 1, PSA 46.01, QED 0.54
Compound (SMILES): CC1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)c4ccc(C(=O)NC5=CC(C)C(C(=O)NC6=CC(C)C(C(=O)NC7=CC(C)C(C(=O)NCCC(=N)N)=C7)=C6)=C5)nc4)=CC3C)=CC2C)C=C1C(=O)NCCC(=N)N
InChIKey: ARPZSQWBCOZKEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1032.18
Compound (SMILES): C[C@H](NCCc1ccc(NC(C)(C)C(=O)O)cc1)[C@H](O)c1ccc(O)cc1
InChIKey: HYRVDKQMFQOZAK-LIRRHRJNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 372.47, ALogP 2.92, HBA 5, HBD 5, PSA 101.82, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(C#N)cc2)NC(=O)c2cccc3ccccc23)cc1
InChIKey: JLXZDVOWGKXVIG-MMTVBGGISA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 520.59, ALogP 4.2, HBA 5, HBD 3, PSA 120.32, QED 0.31
Compound (SMILES): COc1ccccc1NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(C#N)cc1)NC(=O)c1cccc2ccccc12
InChIKey: PMBWQSDHUMGYMV-DCFHFQCYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 520.59, ALogP 4.2, HBA 5, HBD 3, PSA 120.32, QED 0.31
Compound (SMILES): CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@H](C)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: YHXLZLPAZVBADQ-FDTPFYMFSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 546.71, ALogP 4.5, HBA 6, HBD 3, PSA 126.07, QED 0.37
Compound (SMILES): CC(C)C[C@@H](CSC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: UEAVISVLNUMJDB-XLSWHLDHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 548.75, ALogP 4.66, HBA 6, HBD 3, PSA 116.84, QED 0.37
Compound (SMILES): CC[C@H](NC(=O)N1C(=O)CC1SC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: OCWXNGWMHIGPKB-GEDHSYEZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 574.83, ALogP 5.64, HBA 5, HBD 3, PSA 107.61, QED 0.28
Compound (SMILES): c1ccc([C@@H]2CN3CC[C@H]3c3ccccc32)cc1
InChIKey: ZPPKVPYQLWTSIK-IRXDYDNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 235.33, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): N#Cc1ccc(CN2C(=O)N(Cc3ccc(C#N)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1
InChIKey: DZSRMEJOWXVYNO-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 556.67, ALogP 4.81, HBA 5, HBD 2, PSA 111.59, QED 0.32
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1
InChIKey: UTUUPXBCDMQYRR-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.5, ALogP 5.79, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): Nc1nc2c(O)nc(N)n(Cc3cccs3)c-2n1
InChIKey: DKXHMWQRNCRXNK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 262.3, ALogP 0.76, HBA 8, HBD 3, PSA 115.87, QED 0.63
Compound (SMILES): CC(C)CCN1C(=NC#N)N(CCC(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: JHHVCOYROGEVJV-GKQHHHCTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 490.69, ALogP 4.48, HBA 4, HBD 2, PSA 83.09, QED 0.48
Compound (SMILES): C[C@H](NCCc1ccc(NCC(=O)O)c(I)c1)[C@H](O)c1ccc(O)cc1
InChIKey: YBSJGZFCWUMGSR-BUXKBTBVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 470.31, ALogP 2.75, HBA 5, HBD 5, PSA 101.82, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccccc1)c1ccccc1
InChIKey: YSIYYNWVNIFWQJ-IKJXHCRLSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 340.45, ALogP 3.95, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CC1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=O)c4ccc(C(=O)NC5=CC(C)C(C(=O)NC6=CC(C)C(C(=O)NC7=CC(C)C(C(=O)NCCC(=N)N)=C7)=C6)=C5)cc4)=CC3C)=CC2C)C=C1C(=O)NCCC(=N)N
InChIKey: QECKQKHUNCHMGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1031.19
Compound (SMILES): COc1cccc(C(Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1
InChIKey: NRCPZOPUNOYCLZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 403.52, ALogP 5.79, HBA 4, HBD 0, PSA 40.58, QED 0.48
Compound (SMILES): COc1ccc(C(Cc2ccncc2)c2ccccc2OC)cc1OC1CCCC1
InChIKey: WHYKRAHUZQZGBB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 403.52, ALogP 5.79, HBA 4, HBD 0, PSA 40.58, QED 0.48
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2cccc(NC(=O)N3CCCC3)c2)cc1OC1CCCC1
InChIKey: KVSBPECCFGICQO-HHHXNRCGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.63, ALogP 6.41, HBA 4, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(COc2ccccc2)n1
InChIKey: MAPWTICNIDTRHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound concentration required to inhibit the HIV-1 recombinant Reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.42, ALogP 3.96, HBA 5, HBD 1, PSA 55.24, QED 0.65
Compound (SMILES): CCCCN1C(=NC#N)N(CCCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: SQTKYCKTHWQPJD-XDZXDJIYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 462.64, ALogP 3.99, HBA 4, HBD 2, PSA 83.09, QED 0.52
Compound (SMILES): COc1ccc([C@@H](Cc2ccncc2)c2ccccc2)cc1OC1CCCC1
InChIKey: UTUUPXBCDMQYRR-QHCPKHFHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 373.5, ALogP 5.79, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): COc1ccc(C(Cc2ccncc2)c2ccc(F)cc2)cc1OC1CCCC1
InChIKey: VAXQFJNXCAANMH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 391.49, ALogP 5.93, HBA 3, HBD 0, PSA 31.35, QED 0.5
Compound (SMILES): O=C(c1cc(Cc2ccccc2)cc(CN2CCCS2(=O)=O)c1)c1ncc2cccnc2c1O
InChIKey: UMPCIKHDGHZMJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.55, ALogP 3.69, HBA 6, HBD 1, PSA 100.46, QED 0.43
Compound (SMILES): Nc1nc2c(O)nc(N)n(Cc3ccccc3)c-2n1
InChIKey: SRPGJFRQZCSAKY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.27, ALogP 0.7, HBA 7, HBD 3, PSA 115.87, QED 0.62
Compound (SMILES): O=c1c2cc(Cc3ccccc3)ccc2oc2ccc(O)c(O)c12
InChIKey: IZPBVSQWSQZLOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was tested for its ability to inhibit the strand transfer of the integration process catalyzed by HIV integrase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 318.33, ALogP 3.95, HBA 4, HBD 2, PSA 70.67, QED 0.43
Compound (SMILES): CCc1cc2c(cc1/C(C)=C/c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: JVJDJWBKWUKBOF-SAPNQHFASA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation for RAR beta receptor
Measurement: EC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 376.54, ALogP 6.86, HBA 1, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): COC(=O)C(CSc1ccc(Br)cc1)n1c(=O)n2n(c1=O)C(C(=O)NC[C@H]1CC[C@H](N)CC1)C=CC2
InChIKey: IKBZDWWNNBGABU-GKTFFFRKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 580.5, ALogP 1.82, HBA 10, HBD 2, PSA 130.35, QED 0.28
Compound (SMILES): Oc1cc(Cc2cccc3ccccc23)nc(SC2CCCC2)n1
InChIKey: AOWDXFDHIHDNHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound concentration required to inhibit the HIV-1 recombinant Reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 336.46, ALogP 4.96, HBA 4, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): COc1cc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2C(=O)c3ccccc3C(=O)C2O)cc(Br)c1O
InChIKey: BAUQRLNMEGBJFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 563.36, ALogP 4.19, HBA 8, HBD 3, PSA 138.2, QED 0.43
Compound (SMILES): Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(-c3nn[nH]n3)c1)N=C2c1ccccc1F
InChIKey: ROLRUNMSDPGQLT-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]-Cholecystokinin-8 (125I-CCK-8) binding to Cholecystokinin type B receptor of guinea pig cerebral cortical membranes
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 635.7, ALogP 4.29, HBA 7, HBD 3, PSA 148.57, QED 0.29
Compound (SMILES): O=C(Nc1cccc(-c2nn[nH]n2)c1)NC1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
InChIKey: AGMNHLBQRZHCJL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was evaluated for the inhibition of 124 I-CCK-8 binding at Cholecystokinin type B receptor on guinea pig cerebral cortical membranes
Measurement: IC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 621.68, ALogP 3.99, HBA 7, HBD 3, PSA 148.57, QED 0.3
Compound (SMILES): N#CN=C1N(Cc2cccc(OCc3ccccc3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(OCc2ccccc2)c1
InChIKey: KCODPNXFOGZNGM-XEOVLGQKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 742.92, ALogP 7.94, HBA 6, HBD 2, PSA 101.55, QED 0.11
Compound (SMILES): N#CN=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(O)cc1
InChIKey: QKZZJBDKEDHKTN-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 562.67, ALogP 4.2, HBA 6, HBD 4, PSA 123.55, QED 0.24
Compound (SMILES): N#CN=C1N(Cc2cccc(O)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(O)c1
InChIKey: CGMCFNCFANOICN-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 562.67, ALogP 4.2, HBA 6, HBD 4, PSA 123.55, QED 0.24
Compound (SMILES): N#CC(C(=O)c1ccccc1)=C1SCCS1
InChIKey: LQUWOBOEBIMLML-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 247.34, ALogP 3.08, HBA 4, HBD 0, PSA 40.86, QED 0.46
Compound (SMILES): CCN(CC)C(=O)Nc1cccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1
InChIKey: AJXLVNAAWRDLJV-HHHXNRCGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.64, ALogP 6.66, HBA 4, HBD 1, PSA 63.69, QED 0.35
Compound (SMILES): Oc1ncn(Cc2ccccc2)c2ncnc1-2
InChIKey: UTTXFXJKPUYGLW-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 24645 nM (pChEMBL 4.610000133514404)
Descriptors: MW 226.24, ALogP 1.53, HBA 5, HBD 1, PSA 63.83, QED 0.72
Compound (SMILES): O=C(Nc1cccc(-c2nn[nH]n2)c1)NC1N=C(c2ccccc2F)c2cccc(Cl)c2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
InChIKey: PZXHJJGRNCAFKD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was evaluated for the inhibition of 124 I-CCK-8 binding at CCK-B receptor Cholecystokinin type B receptor cerebral cortical membranes
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 656.12, ALogP 4.64, HBA 7, HBD 3, PSA 148.57, QED 0.28
Compound (SMILES): CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C\c1cccc(O)c1
InChIKey: FDZSCDZXIHCVLD-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 322.32, ALogP 2.54, HBA 5, HBD 2, PSA 90.2, QED 0.66
Compound (SMILES): Nc1nc(O)c2ncnc-2n1Cc1ccccc1
InChIKey: LIEHGGSVBFNAFY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 241.25, ALogP 1.11, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): NC(=O)NC1=N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1
InChIKey: VMCPQSSQVUVWCH-BDXSIMOUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 368.44, ALogP 0.56, HBA 5, HBD 5, PSA 119.97, QED 0.54
Compound (SMILES): C/C(=C\c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cc1
InChIKey: NUSIBKZXKHKYDB-JQIJEIRASA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against RAR-alpha receptor
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2cccc3ccccc23)n1
InChIKey: WICDRDRNBRVPKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound concentration required to inhibit the HIV-1 recombinant Reverse transcriptase (rRT) activity by 50%.
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 324.45, ALogP 4.82, HBA 4, HBD 1, PSA 46.01, QED 0.54
Compound (SMILES): CCN(C)C(=O)Nc1cccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1
InChIKey: FSISGOHUEHRTAZ-AREMUKBSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.62, ALogP 6.27, HBA 4, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): Nc1nc(O)c2nc(N)n(Cc3cccs3)c2n1
InChIKey: HANOSGYMKMNFON-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 262.3, ALogP 0.81, HBA 8, HBD 3, PSA 115.87, QED 0.63
Compound (SMILES): C[C@@]12CCCCN1C[C@H](c1ccccc1)c1ccccc12
InChIKey: DMGWQPOLJPEDDR-QUCCMNQESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 277.41, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C[C@@]12CCCCN1C[C@@H](c1ccccc1)c1ccccc12
InChIKey: DMGWQPOLJPEDDR-ICSRJNTNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 277.41, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=c1oc2cc(OCCN3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c(O)c1[N+](=O)[O-]
InChIKey: IUNOGVIXKGNTSQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: H1-antihistamine activity on guinea pig ileum
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.89, ALogP 3.26, HBA 8, HBD 1, PSA 109.29, QED 0.33
Compound (SMILES): C=CCN1C(=O)N(CC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: IWJSQELMWLOYSO-LWSSLDFYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 406.53, ALogP 3.04, HBA 3, HBD 2, PSA 64.01, QED 0.66
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: AJYSMFOKGBZPCF-DTQAZKPQSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation for RAR alpha receptor
Measurement: EC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 362.51, ALogP 6.6, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Br)cc4)n(C)n3)[nH]c2n(CC(C)C)c1=O
InChIKey: YMDLEEXBLCIDHR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 572.46, ALogP 3.38, HBA 9, HBD 2, PSA 128.83, QED 0.32
Compound (SMILES): NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at GAL4 DNA-binding domain fused TRbeta receptor (unknown origin) ligand binding domain expressed in UAS-bla HEK 293T cells assessed as beta-lactamase transcriptional activation by FRET-based GeneBLAzer assay
Measurement: IC50 = 0.103 nM (pChEMBL 9.989999771118164)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CN(CC#CC#CC(C)(C)C)c1cccc2c1CC(O)C(=O)N2
InChIKey: TUMYKOFWDQYFIV-UHFFFAOYSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 310.4, ALogP 2.03, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): CC#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: FQRSTJDERKXPFV-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 375.21, ALogP 5.37, HBA 4, HBD 1, PSA 64.36, QED 0.63
Compound (SMILES): C#CCCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: CSBPOQBARSENTI-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 375.21, ALogP 5.37, HBA 4, HBD 1, PSA 64.36, QED 0.49
Compound (SMILES): CC(C)=CCN1C(=O)N(CC=C(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: AJMLQZYOPGTFTI-VIJSPRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 462.63, ALogP 4.6, HBA 3, HBD 2, PSA 64.01, QED 0.56
Compound (SMILES): CC(C)(C)C#C/C=C/CN(c1cccc2c1CCC(=O)N2)S(C)(=O)=O
InChIKey: YWYGUVKRRZDZDD-FNORWQNLSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.48, ALogP 2.94, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: SZTDHZDMVLKTOM-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 534.64, ALogP 1.35, HBA 9, HBD 5, PSA 157.3, QED 0.21
Compound (SMILES): N#CN=C1N(CC2CCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCC1
InChIKey: AYJYRFPQZWFITE-GKQHHHCTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.66, ALogP 3.99, HBA 4, HBD 2, PSA 83.09, QED 0.55
Compound (SMILES): N=C(N)c1ccc(NC(=O)NCC(=O)NCc2cccc(Br)c2)cc1
InChIKey: ASOAXNORDNMUOF-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.27, ALogP 2.17, HBA 3, HBD 5, PSA 120.1, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1cccc(Br)c1
InChIKey: YSFQAQOMUCVTNV-LLVKDONJSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 418.3, ALogP 2.73, HBA 3, HBD 5, PSA 120.1, QED 0.37
Compound (SMILES): CC(C)=CCN1C(=NC#N)N(CC=C(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: ZHIVYKCLRYLGSP-GKQHHHCTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 486.66, ALogP 4.32, HBA 4, HBD 2, PSA 83.09, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1CCCN1C[C@H]2c1ccccc1
InChIKey: RKFMEOUFVPJFKZ-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 309.41, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CC(C)[C@@H](N)C(=O)OC1Cc2c(cccc2N(C)CC#CC#CC(C)(C)C)NC1=O
InChIKey: PZWMMNWKBCANKZ-BPGUCPLFSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 409.53, ALogP 2.57, HBA 5, HBD 2, PSA 84.66, QED 0.58
Compound (SMILES): CCOP(=O)(OCC)OC1Cc2c(cccc2N(C)CC#CC#CC(C)(C)C)NC1=O
InChIKey: KKACVYNFETULQR-UHFFFAOYSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 446.48, ALogP 4.24, HBA 6, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): CC(=O)N(C/C=C/C#CC(C)(C)C)c1cccc2c1CCC(=O)N2
InChIKey: VKNYDBUDLGIVAD-FNORWQNLSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 324.42, ALogP 3.53, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1
InChIKey: IMSNZTGVXJNVEB-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.18, ALogP 4.98, HBA 4, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): CC(C)(C)C#C/C=C/CN(Cc1ccccc1)c1cccc2c1CCC(=O)N2
InChIKey: FVAXDXPISQRVFR-WEVVVXLNSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 372.51, ALogP 5.18, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CCCCCN(C/C=C/C#CC(C)(C)C)c1cccc2c1CCC(=O)N2
InChIKey: HVHDWERDWSQTBM-JXMROGBWSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 352.52, ALogP 5.17, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: DMOHNDKXEKUKGV-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibitory activity against coagulation factor VII (fVIIa)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 475.39, ALogP 4.01, HBA 3, HBD 5, PSA 120.1, QED 0.25
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: GVSFLAMLFQHOED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 508.25, ALogP 6.05, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): Cc1c(C(=O)NN2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: QZCADPQFYBBEKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.22, ALogP 5.66, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1
InChIKey: ORFZPLKMZALKSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against Cannabinoid receptor 1 in rat forebrain
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 429.35, ALogP 5.29, HBA 4, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: QGJKHQRFJGLJLV-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of monkey renin.
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 708.95, ALogP 1.75, HBA 10, HBD 6, PSA 196.21, QED 0.14
Compound (SMILES): COc1ccc(C(Cc2ccncc2)c2cccc(F)c2)cc1OC1CCCC1
InChIKey: XJVOXYLMKHSKAU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.49, ALogP 5.93, HBA 3, HBD 0, PSA 31.35, QED 0.5
Compound (SMILES): COc1ccc(C(Cc2ccncc2)c2ccccc2F)cc1OC1CCCC1
InChIKey: JTNBFJPWYWGGGW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.49, ALogP 5.93, HBA 3, HBD 0, PSA 31.35, QED 0.5
Compound (SMILES): N#CN=C1N(Cc2cccc(CO)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1
InChIKey: SNJZTXMIGPKQIL-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 590.72, ALogP 3.77, HBA 6, HBD 4, PSA 123.55, QED 0.21
Compound (SMILES): N#CN=C1N(Cc2ccc(OCc3ccccc3)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(OCc2ccccc2)cc1
InChIKey: VHBHLMJCLFXUOE-XEOVLGQKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease enzyme was measured by using fluorescent peptide substrate
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 742.92, ALogP 7.94, HBA 6, HBD 2, PSA 101.55, QED 0.11
Compound (SMILES): OC1C2CCC1CN(Cc1ccccc1)C2
InChIKey: QBGJTVIWVSLDFA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 217.31, ALogP 1.89, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COc1ccc(-c2c[nH]c3c2-n2cccc2C3=O)cc1OC
InChIKey: XKXZTXKRFLTEGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.31, ALogP 3.03, HBA 4, HBD 1, PSA 56.25, QED 0.63
Compound (SMILES): OC1(c2ccccc2)C2CCC1CN(Cc1ccccc1)C2
InChIKey: WOANCSOLQLZLRA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 293.41, ALogP 3.42, HBA 2, HBD 1, PSA 23.47, QED 0.94
Compound (SMILES): c1ccc(CN2CC3CCC(C2)C3c2ccccc2)cc1
InChIKey: MFMSAHMVZDKOHX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 277.41, ALogP 4.31, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): Clc1ccc(C2C3CCC2CNC3)cc1
InChIKey: DQTXEZQCBHGHHZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 221.73, ALogP 3.05, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1ccc(C2C3CCC2CNC3)cc1
InChIKey: BGCULJQWALNKFG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 187.29, ALogP 2.4, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N(Cc1cncn1C)S(=O)(=O)c1ccccc1
InChIKey: KCGKTDGTUPTPRX-ONQYJDIISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 660.88, ALogP 6.6, HBA 6, HBD 2, PSA 121.6, QED 0.15
Compound (SMILES): COc1ccc([C@H](Cc2ccncc2)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1OC1CCCC1
InChIKey: BTUWFPWOMKRTNQ-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 618.62, ALogP 7.28, HBA 5, HBD 1, PSA 77.52, QED 0.11
Compound (SMILES): CN1CCN(CCCOc2ccc3c(O)c([N+](=O)[O-])c(=O)oc3c2)CC1
InChIKey: MEYYCPOTPKLGNY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: H1-antihistamine activity on guinea pig ileum
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 363.37, ALogP 1.42, HBA 8, HBD 1, PSA 109.29, QED 0.36
Compound (SMILES): COc1ccc(C(Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)cc1
InChIKey: QNXJEVYAPFFBLL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant phosphodiesterase 4A
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 403.52, ALogP 5.79, HBA 4, HBD 0, PSA 40.58, QED 0.48
Compound (SMILES): CCCCCc1cc(O)cc2c1Oc1c(C=O)c(O)c(Cl)c(C(=O)CCCC)c1C(=O)O2
InChIKey: GJOWGXNOCITVDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 460.91, ALogP 5.99, HBA 7, HBD 2, PSA 110.13, QED 0.16
Compound (SMILES): O=C1Sc2cc3ccccc3cc2C(=O)N2CCSC12
InChIKey: KDSWEGBWFQAECO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-processing activity of HIV-1 integrase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.39, ALogP 2.99, HBA 4, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1
InChIKey: LZEFZWQMDTZXAX-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336.35, ALogP 2.84, HBA 5, HBD 1, PSA 79.2, QED 0.69
Compound (SMILES): CN1CC2CCC(C1)C2(O)c1ccccc1
InChIKey: BEWGTHOWZXPDEG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 217.31, ALogP 1.85, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): OC1(c2ccccc2)C2CCC1CNC2
InChIKey: NIJMHWHGJVEAMA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 203.29, ALogP 1.5, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): CN1CC2CCC(C1)C2c1ccc(Cl)cc1
InChIKey: QIAUIJSQWFLUGV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the cocaine binding site on the dopamine transporter (DAT) in synaptosomal membrane preparations from rat striatal tissue.
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 235.76, ALogP 3.4, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c(Cl)cccc12
InChIKey: WJKXNBHLYDMZKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 423.73, ALogP 5.12, HBA 4, HBD 1, PSA 50.16, QED 0.64
Compound (SMILES): Cc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Br)cc2)n1
InChIKey: NUPGPJBRKLLVNK-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory concentration against human lysophosphatidic acid acyltransferase-beta (LPAAT-beta) expressed in Sf9 insect cell membranes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.67, ALogP 4.59, HBA 5, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O
InChIKey: NEMNPWINWMHUMR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 626.02, ALogP 6.95, HBA 3, HBD 2, PSA 58.56, QED 0.31