lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc1/C=C/C(=O)NO
InChIKey: LBKXMNFGWWRREO-UTHJXJOOSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Tested for maize Histone deacetylase 2 inhibitory activity
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.77, ALogP 3.09, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cccc(Cl)c2)cc1/C=C/C(=O)NO
InChIKey: RQWPSCWSDXSYRX-KQQUZDAGSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Tested for maize Histone deacetylase 2 inhibitory activity
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 330.77, ALogP 3.09, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4Oc4ccccc43)cnc2n1
InChIKey: KPLPHRUKUJCKFM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Pneumocystis carinii.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 357.38, ALogP 3.03, HBA 8, HBD 2, PSA 116.07, QED 0.56
Compound (SMILES): COc1ccc2c(n1)N(C1CC1)c1ncccc1C(=O)N2C
InChIKey: NWGYHPLUCAMQRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 296.33, ALogP 2.38, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): CC1CC(c2ccccc2)=NN(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: OOAVTSRCEHYJGU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 347.25, ALogP 4.88, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCC#CCOCc1ccc(C(=O)O)cc1
InChIKey: XWDJYCFLMAEAES-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.58, ALogP 7, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCCCCCCCCC/C=C\COCc1ccc(CCC(=O)O)cc1
InChIKey: YIOIWUHXZCTWMX-QXMHVHEDSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.54, ALogP 6.31, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCOCc1ccc(CCC(=O)O)cc1
InChIKey: DOSIXNGGDBHALV-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.55, ALogP 6.53, HBA 2, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CCCCCCC#CCOCc1cccc(CCC(=O)O)c1
InChIKey: UWVJJGFPOOBXJW-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.41, ALogP 4.19, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Nc1nc2ccc(Cl)cc2n2nc(-c3ccccc3F)nc12
InChIKey: CHXBZQXVJCMOFB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity at bovine Adenosine A1 receptor.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 313.72, ALogP 3.32, HBA 5, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): OC1(c2ccco2)CN2CCC1CC2
InChIKey: TYIYFJCSVMOZCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 193.25, ALogP 1.19, HBA 3, HBD 1, PSA 36.61, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: FXOJKPLALHHTKM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 555.74, ALogP 6.55, HBA 4, HBD 1, PSA 65.64, QED 0.28
Compound (SMILES): CNCCCCCCN(C)Cc1cccc(C(=O)N(C)CCCCCCN(C)c2nc(N)c3cc(OC)c(OC)cc3n2)c1
InChIKey: VDSSOFQYDAIUHS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 607.84, ALogP 5.21, HBA 9, HBD 2, PSA 109.08, QED 0.17
Compound (SMILES): O=C(CCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: XGQXZQMZRZTGMF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity was measured against human leukocyte elastase.
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 418.43, ALogP 1.65, HBA 7, HBD 1, PSA 119.08, QED 0.68
Compound (SMILES): CCCCCCCCC#CCOCc1cccc(CCC(=O)O)c1
InChIKey: XDJDQBXXUGOLCL-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.47, ALogP 4.97, HBA 2, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): CCCCCCCCCCC#CCOCc1cccc(CCC(=O)O)c1
InChIKey: PZAPBQSOWKSPBK-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 358.52, ALogP 5.75, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC[N+](C)(CC)CCC(=O)Nc1cccc2c1C(=O)c1cccc(NC(=O)CC[N+](C)(CC)CC)c1C2=O.[I-].[I-]
InChIKey: SYHSUHGNDAMQLM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 522.69, ALogP 4.09, HBA 4, HBD 2, PSA 92.34, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: RQXJVDYSRNWVNF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.64, ALogP 5.06, HBA 4, HBD 1, PSA 65.64, QED 0.53
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3c3ccccc3)[nH]2)c1
InChIKey: ZFGRMWBYHAUOCE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 557.76, ALogP 7.02, HBA 4, HBD 1, PSA 65.64, QED 0.23
Compound (SMILES): C[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+](C)(C)C)ccc1C2=O.[I-].[I-]
InChIKey: HWRGESKZJBMSEO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 466.58, ALogP 2.53, HBA 4, HBD 2, PSA 92.34, QED 0.5
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCC3)ccc1C2=O
InChIKey: CUZAYOMYKDAXQR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.59, ALogP 3.31, HBA 6, HBD 2, PSA 98.82, QED 0.5
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4Cc4ccccc43)cnc2n1
InChIKey: VMBSXLVZCRYQJX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Pneumocystis carinii.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.4, ALogP 2.83, HBA 7, HBD 2, PSA 106.84, QED 0.57
Compound (SMILES): Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIKey: JXCSFFDSYCDPCK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified HIV-1 reverse transcriptase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.33, ALogP 0.2, HBA 7, HBD 5, PSA 181.01, QED 0.29
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN(C)C)cc1C2=O
InChIKey: AQCKBKAIOZBOLD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 436.51, ALogP 2.24, HBA 6, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): COC(=O)c1cc(C(=CCCCCCl)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: DNLMSPBGXSFJIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the template primer.
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 515.82, ALogP 6.42, HBA 6, HBD 0, PSA 71.06, QED 0.21
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CCCCC1
InChIKey: WOCXDLCUXSXXSY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity to Adenosine A1 receptor in bovine cortical membranes by [3H]N6-cyclohexyl adenosine displacement.
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 426.95, ALogP 5.33, HBA 6, HBD 1, PSA 69.04, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: KYKGECIXEATTSM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 509.67, ALogP 4.83, HBA 5, HBD 1, PSA 74.87, QED 0.49
Compound (SMILES): COc1ccc(S(N)(=O)=O)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: GGKGOXNQDZREPO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.58, ALogP 4.46, HBA 4, HBD 2, PSA 88.42, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: RUYAQBZRWRWQHR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 515.68, ALogP 6.61, HBA 4, HBD 2, PSA 74.43, QED 0.28
Compound (SMILES): Cc1ccc2c(C3CCN(CCN4CCNC4=O)CC3)cn(-c3ccc(F)cc3)c2c1
InChIKey: HTLQTFJVKLZPQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.53, ALogP 4.28, HBA 3, HBD 1, PSA 40.51, QED 0.67
Compound (SMILES): Nc1nc(N)c2nc(CN(c3ccccc3)c3ccccc3)cnc2n1
InChIKey: WVNIWFAZVBLXHS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Pneumocystis carinii.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 343.39, ALogP 2.92, HBA 7, HBD 2, PSA 106.84, QED 0.59
Compound (SMILES): CCCCNc1c(C(=O)OCC)cnc2c1cnn2CC(Cl)COc1ccccc1
InChIKey: BVNPWCKOPYUPOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity to Adenosine A1 receptor in bovine cortical membranes by [3H]N6-cyclohexyl adenosine displacement.
Measurement: Ki = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 430.94, ALogP 4.51, HBA 7, HBD 1, PSA 78.27, QED 0.27
Compound (SMILES): COC(=O)c1cc(C(=CCCCCN=[N+]=[N-])c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: TVQKSCIIUJBJPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the template primer.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 522.39, ALogP 6.5, HBA 7, HBD 0, PSA 119.82, QED 0.11
Compound (SMILES): CCC1(CCC/C=C(\c2cc(Cl)c(OC)c(C=O)c2)c2cc(Cl)c(OC)c(CO)c2)OCCO1
InChIKey: OEZLWOHTAGPGPF-QPSGOUHRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the template primer.
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 509.43, ALogP 6.07, HBA 6, HBD 1, PSA 74.22, QED 0.29
Compound (SMILES): C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2cccc(NC(=O)CC[N+]4(C)CCOCC4)c2C3=O)CCOCC1.[I-].[I-]
InChIKey: RPPPWECWMLFIMB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 550.66, ALogP 2.07, HBA 6, HBD 2, PSA 110.8, QED 0.42
Compound (SMILES): C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2cccc(NC(=O)CC[N+]4(C)CCCC4)c2C3=O)CCCC1.[I-].[I-]
InChIKey: IZKBZKIZKQYNMO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 518.66, ALogP 3.6, HBA 4, HBD 2, PSA 92.34, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(OCc3ccc(Cl)cc3)oc2=O)cc1
InChIKey: JGIGIZVOSRGOBN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 466.94, ALogP 5.61, HBA 5, HBD 0, PSA 73.58, QED 0.37
Compound (SMILES): CC(C)COc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: RQNFZRGTJDZMPS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 416.47, ALogP 4.55, HBA 5, HBD 0, PSA 73.58, QED 0.59
Compound (SMILES): Cc1ccc2c(C3CCN(CCN4CCN(C(C)C)C4=O)CC3)cn(-c3ccc(F)cc3)c2c1
InChIKey: KGASELUWIGUZKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.61, ALogP 5.4, HBA 3, HBD 0, PSA 31.72, QED 0.49
Compound (SMILES): CS(=O)(=O)n1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: XUCABXWAQNABLW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 353.4, ALogP -0.43, HBA 9, HBD 1, PSA 121.98, QED 0.78
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3)nc(N)c2cc1OC
InChIKey: LLUFTDXWFHPSPE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonism of the norepinephrine induced contraction of rat isolated prostatic vas deferens.
Measurement: Kd = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 451.57, ALogP 4, HBA 7, HBD 1, PSA 93.81, QED 0.44
Compound (SMILES): O=c1c2nc(N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2n(CC2CC2)c(=O)n1CC1CC1
InChIKey: CUTNSPCPJMHGQC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 645.63, ALogP 2.11, HBA 13, HBD 1, PSA 230.48, QED 0.18
Compound (SMILES): COC(=O)c1cc(C(=CCCCC=O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: AMHXOMTWYGECAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the template primer.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 495.36, ALogP 5.38, HBA 7, HBD 0, PSA 88.13, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: HBQUUZVSFQDTPW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 555.74, ALogP 6.95, HBA 4, HBD 1, PSA 65.64, QED 0.27
Compound (SMILES): COc1ccc([C@H]2CCN3C(=O)OC[C@H]23)cc1OC1CCCC1
InChIKey: BKNKLCIFIKUCEU-HUUCEWRRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human Phosphodiesterase 4B
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 317.39, ALogP 3.32, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)(C13)[C@@H](OC)C24
InChIKey: NNDHDYDFEDRMGH-ZPGZUGTNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity of Norditerpenoid Alkaloids at rat neuronal alpha7-type nicotinic acetylcholine receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 586.73, ALogP 1.72, HBA 10, HBD 3, PSA 132.94, QED 0.31
Compound (SMILES): COc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: LNFJPTONXIOJGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 374.39, ALogP 3.53, HBA 5, HBD 0, PSA 73.58, QED 0.7
Compound (SMILES): CCCCCCCCCCC#CCOCc1ccc(C(=O)O)cc1
InChIKey: FJVIYUOQVWXCCD-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.47, ALogP 5.44, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): O=C1Nc2c(COc3ccc([N+](=O)[O-])cc3)ccnc2N(C2CC2)c2ncccc21
InChIKey: SCKIIHAKGWQILD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of WT HIV type I reverse transcriptase.
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 403.4, ALogP 3.83, HBA 7, HBD 1, PSA 110.49, QED 0.51
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: MYLOBMKMTNGKLK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 381.46, ALogP 0.35, HBA 9, HBD 1, PSA 121.98, QED 0.77
Compound (SMILES): Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: GIDZGZWKIWPZDW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit 50% activity of phosphodiesterase VA isoenzyme at 100 uM
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 483.47, ALogP 2.02, HBA 9, HBD 1, PSA 121.98, QED 0.57
Compound (SMILES): CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@H](CC(=O)O)C1=O
InChIKey: PYZOVVQJTLOHDG-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 428.53, ALogP 1.77, HBA 5, HBD 3, PSA 101.98, QED 0.68
Compound (SMILES): CCCSc1nc(SC(CC)C(N)=O)nc2c1ncn2-c1ccccc1
InChIKey: FOWCCUOZXSRYLU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity at bovine Adenosine A1 receptor.
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 387.53, ALogP 3.67, HBA 7, HBD 1, PSA 86.69, QED 0.36
Compound (SMILES): O=C(O)CC1Nc2ccc(C(=O)N3CCC(C4CCNCC4)CC3)cc2CN(CCc2ccccc2)C1=O
InChIKey: OPDQGEZDVZHFLO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 518.66, ALogP 3.38, HBA 5, HBD 3, PSA 101.98, QED 0.52
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: SDEFLOZFNIEWNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 4.07, HBA 4, HBD 0, PSA 43.86, QED 0.42
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: FAPBSSIWIMZBNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 453.52, ALogP 4.15, HBA 4, HBD 0, PSA 43.86, QED 0.35
Compound (SMILES): COC(=O)CCCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: KCWNZSDBCIXMAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the template primer.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 539.41, ALogP 5.75, HBA 8, HBD 0, PSA 97.36, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CS)C(=O)O)cc1
InChIKey: QARXSZIBKYGHLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 335.43, ALogP 0.41, HBA 5, HBD 5, PSA 121.85, QED 0.3
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(Br)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(Br)c1
InChIKey: XYZWEMNNBFBAKA-VHUAAIQRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 606.23, ALogP 3.17, HBA 8, HBD 6, PSA 186.7, QED 0.11
Compound (SMILES): OCC1=CC(NC2COC(CO)C(O)C2O)C(O)C(O)C1O
InChIKey: OCTNNXHKAOLDJL-UHFFFAOYSA-N
Target: Trehalase (SINGLE PROTEIN), Homo sapiens
UniProt: O43280
Assay: Evaluated for the inhibition of trehalase from porcine kidneys
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 321.33, ALogP -4.56, HBA 9, HBD 8, PSA 162.87, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(=O)c1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: BKTXYTRQOBRSNS-YZGWKJHDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.59, ALogP 1.78, HBA 6, HBD 5, PSA 149.52, QED 0.27
Compound (SMILES): CC1OCC2(CCNCC2)O1
InChIKey: FDFOTAGGJONTSD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 157.21, ALogP 0.5, HBA 3, HBD 1, PSA 30.49, QED 0.56
Compound (SMILES): CCOc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: JKIDSOBNWPLIHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.42, ALogP 3.92, HBA 5, HBD 0, PSA 73.58, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CN[C@@H](C(F)(F)F)C2
InChIKey: AZEWYBRFBDWZGW-SECBINFHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 246.19, ALogP 2.17, HBA 3, HBD 1, PSA 55.17, QED 0.61
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: WSPLHQNUHCCVNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 503.52, ALogP 5.03, HBA 4, HBD 0, PSA 43.86, QED 0.29
Compound (SMILES): CC(O)C(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: HHMSOLCNQSSGIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 333.39, ALogP -0.13, HBA 5, HBD 5, PSA 142.08, QED 0.29
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)CCc1ccncc1)C(=O)NO)C(C)(C)C
InChIKey: KWTUEDAYOTUMEG-FGTMMUONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 499.63, ALogP 0.36, HBA 7, HBD 5, PSA 166.59, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1
InChIKey: UTKABUUGVVEZMS-ZHACJKMWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 507.63, ALogP 4.63, HBA 5, HBD 0, PSA 53.09, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(C/C=C\CN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1
InChIKey: UTKABUUGVVEZMS-KHPPLWFESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 507.63, ALogP 4.63, HBA 5, HBD 0, PSA 53.09, QED 0.25
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCC(CC(=O)O)C3)cc1
InChIKey: JBFRPXICSLGTPW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.41, ALogP 3.13, HBA 3, HBD 3, PSA 96.4, QED 0.56
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: ZJGWOFFIHTYMCZ-IAGONARPSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 494.46, ALogP 1.45, HBA 10, HBD 8, PSA 227.16, QED 0.11
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: PZIRTMUUDNWDHP-BGPOSVGRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.41, ALogP 1.26, HBA 8, HBD 6, PSA 186.7, QED 0.16
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(=O)c1ccccc1)C(=O)NO)C(C)(C)C
InChIKey: FLACUUZPSKFFIA-IXDOHACOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.54, ALogP 1.23, HBA 5, HBD 5, PSA 136.63, QED 0.29
Compound (SMILES): c1ccc(CC2CCNCC2)cc1
InChIKey: ABGXADJDTPFFSZ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 175.28, ALogP 2.23, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): COc1cc2nc3c(c(O)c2cc1OC)CCC(CNCCOc1c(OC)cccc1OC)C3
InChIKey: VPMYQPYOAXNVFL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1A adrenergic receptor expressed as pKi
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 468.55, ALogP 3.75, HBA 8, HBD 2, PSA 91.3, QED 0.43
Compound (SMILES): N#C/C(=C\c1ccc2[nH]ccc2c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc2[nH]ccc2c1
InChIKey: OBKFTXZDEKYDTC-HOFJZWJUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.51, ALogP 3.79, HBA 4, HBD 4, PSA 137.36, QED 0.18
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCC(CC(=O)O)O3)cc1
InChIKey: CJDNCRHRAFTMLI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 340.38, ALogP 2.72, HBA 4, HBD 3, PSA 105.63, QED 0.55
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3)cc1
InChIKey: YSZGDCBWQIVAAU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.4, ALogP 1.99, HBA 4, HBD 3, PSA 99.64, QED 0.55
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(=O)c1ccc2ncccc2c1)C(=O)NO)C(C)(C)C
InChIKey: RGDWYVDESWNRAO-YZGWKJHDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 485.59, ALogP 1.78, HBA 6, HBD 5, PSA 149.52, QED 0.27
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: LYCGSPBEABMMLZ-IZLXSDGUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 603.75, ALogP 2.58, HBA 5, HBD 6, PSA 173.27, QED 0.08
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: XPQGVDMHUVSLAN-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 532.62, ALogP 0.33, HBA 6, HBD 6, PSA 194.78, QED 0.13
Compound (SMILES): NCCc1cccc(O)c1
InChIKey: GHFGJTVYMNRGBY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Affinity towards Dopamine receptor D1
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 137.18, ALogP 0.89, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): O=C(O)CCc1ccc(COCC#CCCCCc2ccccc2)cc1
InChIKey: GTKUFGZOLODKCG-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.46, ALogP 4.64, HBA 2, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(=O)c1cccnc1)C(=O)NO)C(C)(C)C
InChIKey: SBRIIQLJHOIYAI-OWCLPIDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 435.53, ALogP 0.62, HBA 6, HBD 5, PSA 149.52, QED 0.28
Compound (SMILES): CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCC)O1
InChIKey: UPGFSDYCNLVAHR-MYBFCEEUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 450.62, ALogP 4.96, HBA 5, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N(C)S(=O)(=O)c1ccccc1)C(C)(C)C
InChIKey: RMMUGCXFUHIPQO-FGTMMUONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 484.62, ALogP 1.12, HBA 6, HBD 4, PSA 144.91, QED 0.29
Compound (SMILES): CCCN([C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C)S(=O)(=O)c1cccc2cccnc12
InChIKey: ZXOOAKIFEZRGLL-WTIAFYNJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 563.72, ALogP 2.45, HBA 7, HBD 4, PSA 157.8, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12)C(C)(C)C
InChIKey: BYCSJLQSFICNET-DURWQBQJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 611.77, ALogP 3.24, HBA 7, HBD 4, PSA 157.8, QED 0.18
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc(-c3ccc(C)n3C)cc1)N2
InChIKey: TXACAODLYQXGHT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat striatal membrane
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 352.48, ALogP 3.79, HBA 4, HBD 1, PSA 43.26, QED 0.85
Compound (SMILES): CCOC(=O)C1C(c2ccc(-c3c(C)ccn3C)cc2)CC2CCC1N2C
InChIKey: HIFPRIPRHSYXGH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat striatal membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.51, ALogP 4.13, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CCc1ccc(C2=NN(C(=O)c3ccc(Cl)c(Cl)c3)CCC2)cc1
InChIKey: WVCRJJQIOABWDK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 361.27, ALogP 5.2, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCCC(c2ccccc2)=N1
InChIKey: JTSZTPRINPGPPC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 366.77, ALogP 5, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C(c1ccc(F)c(Br)c1)N1CCCC(c2ccccc2)=N1
InChIKey: NFXGORVTGOUZTR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.21, ALogP 4.23, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNCCOc1c(OC)cccc1OC)C3
InChIKey: VVVAWPJJUKGKGT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1A adrenergic receptor expressed as pKi
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 467.57, ALogP 3.62, HBA 8, HBD 2, PSA 97.09, QED 0.44
Compound (SMILES): CS[C@@]12OC(C)(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIKey: GLOCMASIJFEJLP-JEZNCBQNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 422.56, ALogP 4.18, HBA 5, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: WDXFBHIKHUGEOU-AYKLPDECSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.52, ALogP 2.82, HBA 8, HBD 6, PSA 186.7, QED 0.12
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: KVIXQTKOWBEGMT-XOBNHNQQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.49, ALogP 2.43, HBA 8, HBD 6, PSA 186.7, QED 0.13
Compound (SMILES): COc1ccccc1N1CCN(CC#CCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1
InChIKey: OIFMRKSTSKYHIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 505.62, ALogP 4.08, HBA 5, HBD 0, PSA 53.09, QED 0.29
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: ROGAOFMHAQAPFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 514.07, ALogP 5.5, HBA 4, HBD 0, PSA 43.86, QED 0.23
Compound (SMILES): CCOC(=O)C1C(c2ccc(-c3cccn3CC)cc2)CC2CCC1N2C
InChIKey: ZEBKVNWXQZNPAB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat striatal membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.51, ALogP 4.3, HBA 4, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: XHDRIPWTMPMRTA-BEQMOXJMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 462.46, ALogP 2.04, HBA 8, HBD 6, PSA 186.7, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(C(=O)O)c2ccccc2)cc1
InChIKey: LDKNESVHONOUJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.44, ALogP 1.86, HBA 4, HBD 4, PSA 121.85, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)cc(OCc3ccc(Cl)cc3)oc2=O)cc1
InChIKey: ASZQVEOULFEDLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 484.93, ALogP 5.75, HBA 5, HBD 0, PSA 73.58, QED 0.35
Compound (SMILES): O=C1CCC(c2ccccc2)=NN1Cc1ccc(Cl)c(Cl)c1
InChIKey: XRTUUNGHUVPNHC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 333.22, ALogP 4.52, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): CC1CCN(C(=O)c2ccc(Cl)c(Cl)c2)N=C1c1ccccc1
InChIKey: FDDHLIKGRGAAEP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 347.25, ALogP 4.88, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: ODZUETXEDAFLSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 497.61, ALogP 4.99, HBA 4, HBD 0, PSA 43.86, QED 0.25
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc3c(ccn3C)c1)N2
InChIKey: BJTGUIKOBLWLCF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat striatal membrane
Measurement: IC50 = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 312.41, ALogP 2.97, HBA 4, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: FMXLYBQQAIUKMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.62, ALogP 5.87, HBA 4, HBD 0, PSA 43.86, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(C(=O)O)cc1)C(=O)NO)C(C)(C)C
InChIKey: RPMOOSCCVXWNFA-IXDOHACOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 514.6, ALogP 0.48, HBA 7, HBD 6, PSA 191, QED 0.18
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccnc1)C(=O)NO)C(C)(C)C
InChIKey: AHPHIZBOHKHKMK-OWCLPIDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 471.58, ALogP 0.17, HBA 7, HBD 5, PSA 166.59, QED 0.24
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc(-c3ccc(-c4ccccc4)n3C)cc1)N2
InChIKey: LXPFIHFWVCMHFG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat striatal membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.55, ALogP 5.15, HBA 4, HBD 1, PSA 43.26, QED 0.59
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N
InChIKey: GOTVHARVHLUODB-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.58, ALogP -0.69, HBA 5, HBD 4, PSA 159.98, QED 0.2
Compound (SMILES): CNCCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCCNCCCCCCN
InChIKey: WSPXRSUVMDTMFO-JJQIWTSHSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: The compound was tested for its inhibitory activity against rat Squalene epoxidase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.83, ALogP 8, HBA 3, HBD 3, PSA 50.08, QED 0.1