lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCNC(=O)CN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)NC)c3)cc2)C1=O
InChIKey: RNFLMJPUDFNJDQ-NDEPHWFRSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay.
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 563.74, ALogP 3.81, HBA 4, HBD 2, PSA 102.06, QED 0.34
Compound (SMILES): CC(CCCN1C(=O)CC2(CCCC2)CC1=O)N1CCN(c2ncccn2)CC1
InChIKey: FUVACMNUGRWVAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.54, ALogP 2.48, HBA 6, HBD 0, PSA 69.64, QED 0.68
Compound (SMILES): COc1cccc([C@H]2CCc3ccccc3[C@H]2NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: ZFRGDGGCVIMPFS-PQHLKRTFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 447.58, ALogP 6.41, HBA 2, HBD 1, PSA 38.33, QED 0.37
Compound (SMILES): COC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)OC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: HJFACERSEJRFRX-CKOYEXALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 606.72, ALogP 5.67, HBA 6, HBD 1, PSA 96.38, QED 0.22
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)CN(Cc2ccccc2)N1Cc1ccccc1
InChIKey: GURZXAWQZSNWCW-FIRIVFDPSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.64, ALogP 5.51, HBA 3, HBD 1, PSA 47.02, QED 0.35
Compound (SMILES): Nc1nccc(-c2c[nH]c3cccc(O)c23)n1
InChIKey: SZOKTSDFOPVLFD-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human PDK1
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 226.24, ALogP 1.91, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): CCCCc1nc2ccc([C@@]3(C)C[C@@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[Na+]
InChIKey: RFJXQODSDCJPHM-YDVZFRQSSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Homo sapiens
UniProt: P01019
Assay: Inhibition of angiotensin II (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 561.69, ALogP 5.65, HBA 8, HBD 1, PSA 101.82, QED 0.26
Compound (SMILES): O=C(N[C@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: HUPLWXPMAHRRPY-GGXMVOPNSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.55, ALogP 6.11, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): CC(C)(CCN1C(=O)CC2(CCCC2)CC1=O)CN1CCN(c2ncccn2)CC1
InChIKey: CNIFISUXMKMCGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 413.57, ALogP 2.72, HBA 6, HBD 0, PSA 69.64, QED 0.67
Compound (SMILES): O=C(N[C@@H]1c2ccccc2CC[C@@H]1c1cccc(O)c1)C(c1ccccc1)c1ccccc1
InChIKey: NYWIQYRZOVMQRF-XRKRLSELSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 433.55, ALogP 6.11, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCC(O)CN1CCN(c2ncccn2)CC1
InChIKey: ULBWGYWYQRWZSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 401.51, ALogP 1.06, HBA 7, HBD 1, PSA 89.87, QED 0.71
Compound (SMILES): COC(=O)c1cccc(CN2C(=O)C(=O)N(Cc3cccc(C(=O)OC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: LPVWLNWUNLWUKT-CKOYEXALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 634.73, ALogP 4.6, HBA 7, HBD 1, PSA 113.45, QED 0.19
Compound (SMILES): Nc1nc(O)c2nn(-c3cccc(C(=O)NCc4cc(Cl)cc(Cl)c4)c3)nc2n1
InChIKey: JMQTXEWNXSPEKX-UHFFFAOYSA-N
Target: Dihydroneopterin aldolase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P56740
Assay: Inhibition of Staphylococcus aureus DHNA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 430.26, ALogP 2.74, HBA 8, HBD 3, PSA 131.84, QED 0.45
Compound (SMILES): NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](CCc1ccccc1)NC(=O)C1CCC2(CCNCC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21
InChIKey: PFKVNFAOBMPXFV-KCUXUGRMSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro effective concentration towards human motilin receptor
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 723.83, ALogP 1.72, HBA 11, HBD 4, PSA 180.71, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1
InChIKey: ZNDNOOKJSLYNFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 270.42, ALogP 4.1, HBA 1, HBD 1, PSA 19.03, QED 0.89
Compound (SMILES): CCc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: XQBUOODGXPTQOQ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 242.37, ALogP 3.37, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CC(C)N(C(=O)COc1ccc(-c2c(Cl)cc(C(=O)O)cc2Cl)cc1)C(C)C
InChIKey: PIQUOHNNGNZOKH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for the inhibition of Steroid 5-alpha-reductase type 2 of human prostates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.32, ALogP 5.38, HBA 3, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): CC(C)N(C(=O)COc1ccc(-c2c(F)cc(C(=O)O)cc2F)cc1)C(C)C
InChIKey: XTSRZLXPYJJJHD-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for the inhibition of Steroid 5-alpha-reductase type 2 of human prostates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.41, ALogP 4.35, HBA 3, HBD 1, PSA 66.84, QED 0.76
Compound (SMILES): CN(C)CCC(=O)c1ccccc1
InChIKey: QMNXJNURJISYMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: The binding affinity to 5-hydroxytryptamine 2B receptor of rat fundus
Measurement: Kd = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 177.25, ALogP 1.82, HBA 2, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: RWRPGSDIIKHGCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 401.53, ALogP 3.44, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): CCON(C(=O)C1=CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1
InChIKey: AJLOAHURVHQIKJ-LJQANCHMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for the inhibition of thrombin
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 412.53, ALogP 3.04, HBA 4, HBD 3, PSA 108.51, QED 0.35
Compound (SMILES): O=C(N[C@H]1c2ccccc2CC[C@@H]1c1cccc(O)c1)C(c1ccccc1)c1ccccc1
InChIKey: NYWIQYRZOVMQRF-PXJZQJOASA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.55, ALogP 6.11, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): COc1cccc([C@H]2CCc3ccccc3[C@@H]2NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: ZFRGDGGCVIMPFS-DGPALRBDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.58, ALogP 6.41, HBA 2, HBD 1, PSA 38.33, QED 0.37
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: NSXIWGZHXBZYNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.54, ALogP 3.3, HBA 4, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): CC(C)N(C(=O)COc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(C)C
InChIKey: DHYMWAUMKQLZEI-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for the inhibition of Steroid 5-alpha-reductase type 2 of human prostates
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 355.43, ALogP 4.08, HBA 3, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): CN(C)CCCCc1ccccc1
InChIKey: VTFLIYPNOKEFRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 177.29, ALogP 2.57, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CN(C)CCCc1ccccc1
InChIKey: NMXXDRKTOJAAQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: The binding affinity to 5-hydroxytryptamine 2B receptor of rat fundus
Measurement: Kd = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 163.26, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): Cc1c(N)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N)c1C
InChIKey: ZNUSDDUEKOZNNJ-RTNMLALUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 566.7, ALogP 3.57, HBA 6, HBD 6, PSA 150.7, QED 0.15
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIKey: UEXFBEJFUYIGPH-OBWKWBNQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 552.67, ALogP 4.85, HBA 5, HBD 5, PSA 118.89, QED 0.18
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIKey: POHNQANVSQQXSL-IQXRZRKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 568.67, ALogP 3.82, HBA 6, HBD 6, PSA 139.12, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WRNVKZZCUAPYRR-UVEJXLBHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 748.97, ALogP 6.14, HBA 6, HBD 5, PSA 159.85, QED 0.08
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(=O)NCCCOP(=O)(O)O[C@@H]3[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]3O)cc2)cc1.[Cl-]
InChIKey: DMCFUCMBEMOVAZ-BEPSMKMQSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14573
Assay: Dissociation constant of compound was measured in IP3-binding domain(IBD) of human Inositol 1,4,5-trisphosphate receptor at pH 7.4
Measurement: Kd = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 832.65, ALogP 1.07, HBA 12, HBD 9, PSA 285.32, QED 0.07
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](Cc1ccc(-c2nccs2)cc1)C(=O)O
InChIKey: CWOOXUAFDTVTKY-KAYWLYCHSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 542.66, ALogP 5.56, HBA 5, HBD 3, PSA 116.59, QED 0.2
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCC=C2C(=O)NC2CCCCC2)cc1
InChIKey: ITIDAOUPMWXDRR-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for the inhibition of thrombin
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.48, ALogP 2.37, HBA 3, HBD 4, PSA 108.07, QED 0.46
Compound (SMILES): O=C(N[C@H]1c2ccccc2CC[C@@H]1c1ccccc1O)C(c1ccccc1)c1ccccc1
InChIKey: UNDZFRDGNNEQDT-UHSQPCAPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.55, ALogP 6.11, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): O=C(N[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: HUPLWXPMAHRRPY-UHSQPCAPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.55, ALogP 6.11, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(I)cc1
InChIKey: MHBGDNWDRYOZPX-VGAJERRHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity against bovine striatal membrane using [3H]pirenzepine
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 463.31, ALogP 3.16, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(CF)cc1
InChIKey: WYNSCFORRAXQPA-LWMIZPGFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity against bovine striatal membrane using [3H]pirenzepine
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 369.44, ALogP 3.03, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): CC(CCCN1C(=O)CC2(CCCC2)CC1=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: YGNHEDMWLQZJBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 415.55, ALogP 3.83, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): O=C(N[C@H]1c2ccccc2CC[C@@H]1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: ONRZAPRVGYVXOM-PXJZQJOASA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.55, ALogP 6.11, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CC(C)(c3ccccc3)CC2C1
InChIKey: CNZZVIOBKWRMHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 at 10e-3 M concentration using [3H]spiperone in rat striatal tissue
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.95, ALogP 3.86, HBA 4, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1ccc(Oc2ccncc2)cc1)c1ccncc1
InChIKey: MYEHUMDVASDFQU-LGDHCNBZSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 830.96, ALogP 13.39, HBA 8, HBD 1, PSA 100, QED 0.1
Compound (SMILES): O=C(O)/C(=C/c1sc2cc(OCc3ccc(-c4ccccc4)cc3)c(OCc3ccc(-c4ccccc4)cc3)cc2c1Oc1ccc(-n2ccnc2)cc1)c1ccncc1
InChIKey: LDFXBBDOOKSUME-KEIOHQPYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against plasminogen activator inhibitor 1 (PAI-1) was evaluated by inhibition of tissue plasminogen activator/PAI-1 complex formation in t-PA-induced fibrin clot lysis assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 803.94, ALogP 12.39, HBA 8, HBD 1, PSA 95.7, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCC=C2C(=O)NCC2CCCCC2)cc1
InChIKey: GVHMHDBVMBFXLM-LJQANCHMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for the inhibition of thrombin
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 382.51, ALogP 2.62, HBA 3, HBD 4, PSA 108.07, QED 0.43
Compound (SMILES): CCc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: ZEHXYLDGQMEYAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 216.33, ALogP 2.83, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): CCc1ccc2[nH]cc(CCN3CCCC3)c2c1
InChIKey: PWLIYMBPGFVKOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 242.37, ALogP 3.37, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CC(C)c1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: XCYBFXZGVQDMFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 230.35, ALogP 3.4, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@@H]1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: QOTCWRLMSFLHKL-NAKRPHOHSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.52, ALogP 5.56, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): O=CNC1CCCCC1
InChIKey: SWGXDLRCJNEEGZ-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 127.19, ALogP 1.07, HBA 1, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): O=C(N[C@@H]1c2ccccc2OC[C@@H]1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: QOTCWRLMSFLHKL-LEAFIULHSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 435.52, ALogP 5.56, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ncc(F)cn3)CC2)C(=O)C1
InChIKey: LQZNZOFFHWVJSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 377.46, ALogP 1.69, HBA 6, HBD 0, PSA 69.64, QED 0.56
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1ccc(CCF)cc1
InChIKey: AXYNUUVRRMNNRY-JFGZAKSSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity against bovine striatal membrane using [3H]pirenzepine
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 383.46, ALogP 3.07, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CC(C)NC=O
InChIKey: KVTGAKFJRLBHLU-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of human alcohol dehydrogenase alpha activity
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 87.12, ALogP 0.14, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): CC(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1
InChIKey: BCHGFZYQLYUXBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 256.39, ALogP 3.93, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): O=C(N[C@H]1c2ccccc2CCC[C@@H]1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: GNVUISULKNXGJZ-DGPALRBDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.58, ALogP 6.5, HBA 2, HBD 2, PSA 49.33, QED 0.34
Compound (SMILES): COc1ccc(-c2ocnc2-c2cc(OC)c(OC)c(OC)c2)cc1N
InChIKey: ORUVVWYFXHDKJW-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.38, ALogP 3.63, HBA 7, HBD 1, PSA 88.97, QED 0.67
Compound (SMILES): CCCCC/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N1CCCC1
InChIKey: KZCWKENMWBNFEW-KMPOOHAWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 306.45, ALogP 3.13, HBA 2, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): CCCCC/C=C/C(=O)N1CCC[C@H]1C(=O)N1CCCC1
InChIKey: KACBDOGZFUPHGV-VQCVXAJWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 292.42, ALogP 2.74, HBA 2, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCCC1
InChIKey: FNZKDUXXKIFDBI-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity against rat brain Prolyl endopeptidase (PEP)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 294.44, ALogP 2.96, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@@H]1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: ZPORBGGQIAIHNC-IAPPQJPRSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.52, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): COc1ccc(-c2ocnc2-c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: IORWTZSITGORCZ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 357.36, ALogP 3.75, HBA 7, HBD 1, PSA 83.18, QED 0.72
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: OCFMZYFQMOGYIQ-RPWUZVMVSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.51, ALogP 5.37, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@@H]1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: ZPORBGGQIAIHNC-IXCJQBJRSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.52, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: ZPORBGGQIAIHNC-XCZPVHLTSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes at 10 uM
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 419.52, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): O=C1CC(c2nnn[nH]2)Oc2cc(CCc3cccc(OCc4ccc5ccccc5n4)c3)ccc21
InChIKey: JGJWEDAVARVCGK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against LTD4 receptor in guinea pig lung membranes.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 477.52, ALogP 4.82, HBA 7, HBD 1, PSA 102.88, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2c(C)cncc2C)cc1OC1CCCC1
InChIKey: KLJRISFQFUQGBC-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibitory potency against pig aortic PDE IV
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 340.42, ALogP 4.28, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cc2c(OCCC3CCCCN3)c(-c3cccc(F)c3)c(O)nc2cc1Cl
InChIKey: IMXZTEMZPQPPBP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.88, ALogP 5.22, HBA 6, HBD 2, PSA 97.52, QED 0.4
Compound (SMILES): O=C1C2C(C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: ALWRYSHRLGINAM-BNVVDKPPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 550.95, ALogP 4.28, HBA 7, HBD 1, PSA 135.69, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cc2c(OCCC3CCCCN3)c(-c3ccccc3)c(O)nc2cc1Cl
InChIKey: DNTZLSQWYWUXLZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 427.89, ALogP 5.08, HBA 6, HBD 2, PSA 97.52, QED 0.42
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: SLJTWDNVZKIDAU-SVAFSPIFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 454.7, ALogP 7.3, HBA 2, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): CC(C)c1cc(-c2ccc(C(=O)O)cc2)cc(C(C)C)c1OCC(=O)N(C(C)C)C(C)C
InChIKey: LAEZKGLLEDFDOM-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was tested for the inhibition of Steroid 5-alpha-reductase type 2 of human prostates
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 439.6, ALogP 6.32, HBA 3, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): CCN(CC)CC1CCCCN1CC(=O)N1c2ccc(C)cc2C(=O)Nc2cccnc21
InChIKey: BBXUFVFKSJHXJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.57, ALogP 3.82, HBA 5, HBD 1, PSA 68.78, QED 0.75
Compound (SMILES): CCCCCCN(CCCCCSc1nc2c([nH]1)CCCC2)C(=O)Nc1ccc(F)cc1F
InChIKey: FCQVSFLHLRWSNI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 478.65, ALogP 6.94, HBA 3, HBD 2, PSA 61.02, QED 0.24
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCC/N=C(\NC#N)NCCCOc3cccc(CN4CCCCC4)c3)cccc12
InChIKey: QDGYDRMUJVIATQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 591.78, ALogP 3.66, HBA 7, HBD 3, PSA 122.09, QED 0.09
Compound (SMILES): CCOc1ccc(-c2cc(C)nc(OC(C(=O)O)C(C)(c3ccccc3)c3ccccc3)n2)cc1
InChIKey: KWXXXHXCVVFIMQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ETA receptor using CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.55, ALogP 5.69, HBA 5, HBD 1, PSA 81.54, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cc2c(OCCC3CCCCN3)c(-c3cccc(Cl)c3)c(O)nc2cc1Cl
InChIKey: PFAARKLXCOAHJZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.33, ALogP 5.73, HBA 6, HBD 2, PSA 97.52, QED 0.36
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: INVCSRWXKYPODB-VAMGGRTRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for the inhibition of thrombin
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 436.51, ALogP 2.03, HBA 5, HBD 4, PSA 134.37, QED 0.29
Compound (SMILES): N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N\O)c3)[C@@H](CCc3ccccc3)[C@H](O)[C@@H]2Cc2ccccc2)c1
InChIKey: SMPFVGOGVVEABT-CPCREDONSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 606.73, ALogP 4.5, HBA 6, HBD 6, PSA 158.5, QED 0.06
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YEKUREUPHOHRBM-NQXGGYSKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 469.71, ALogP 7.56, HBA 3, HBD 2, PSA 69.89, QED 0.25
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cnccn2)CC1
InChIKey: VDTRKIYDOADZQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 385.51, ALogP 2.09, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): CCCCCCN(CCCCCSc1nc2ccccc2n1C)C(=O)Nc1ccc(F)cc1F
InChIKey: HOJHTYLQTHLTGW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 488.65, ALogP 7.23, HBA 4, HBD 1, PSA 50.16, QED 0.2
Compound (SMILES): CCCCCCN(CCCCCSc1nc2ccccc2s1)C(=O)Nc1ccc(F)cc1F
InChIKey: HDJAQQYGAQVFAQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.67, ALogP 7.95, HBA 4, HBD 1, PSA 45.23, QED 0.19
Compound (SMILES): CCN(CC)CC1CCCCN1CC(=O)N1c2cc(Cl)ccc2C(=O)Nc2cccnc21
InChIKey: PGBFOEXPMAAGPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.99, ALogP 4.16, HBA 5, HBD 1, PSA 68.78, QED 0.71
Compound (SMILES): COc1cc(-n2cncc2-c2ccc3c(ccn3C)c2)cc(OC)c1OC
InChIKey: IATHJPSSIWGXEY-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 363.42, ALogP 4.06, HBA 6, HBD 0, PSA 50.44, QED 0.54
Compound (SMILES): COc1cc(-n2cncc2-c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: YLXGYHZPMHNEKX-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 353.42, ALogP 3.63, HBA 6, HBD 0, PSA 48.75, QED 0.68
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: KCKSQYQZBVKEHT-CKOYEXALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 550.7, ALogP 5.08, HBA 4, HBD 3, PSA 84.24, QED 0.24
Compound (SMILES): CCN(CC)CCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: BFECXTOKFYXZDH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 435.57, ALogP 3.9, HBA 5, HBD 1, PSA 68.78, QED 0.71
Compound (SMILES): COc1cc(-c2ncoc2-c2ccc3c(ccn3C)c2)cc(OC)c1OC
InChIKey: BNILAUOYUJPTCX-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.4, ALogP 4.53, HBA 6, HBD 0, PSA 58.65, QED 0.52
Compound (SMILES): COc1cc(-n2cncc2-c2ccc3[nH]ccc3c2)cc(OC)c1OC
InChIKey: DYLSGSBLJXKJLY-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 349.39, ALogP 4.05, HBA 5, HBD 1, PSA 61.3, QED 0.59
Compound (SMILES): NCCCCN
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 88.15, ALogP -0.32, HBA 2, HBD 2, PSA 52.04, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cc2c(OCCC3CCCCN3)c(-c3cc(Cl)cc(Cl)c3)c(O)nc2cc1Cl
InChIKey: HWLSYBCFIZUFFT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 496.78, ALogP 6.39, HBA 6, HBD 2, PSA 97.52, QED 0.3
Compound (SMILES): CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: SMTZFNFIKUPEJC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 348.44, ALogP 2.12, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc2c[nH]cn2)[C@H](C)O)[C@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: GZVSROXIFXKJFP-NSAVLJCCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: In vitro receptor binding affinity (95% CL) using rat liver plasma membrane bioassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 3463.8
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCCNC3)s2)o1
InChIKey: USAKOZCUIYTREA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9-mediated RNA pol 2 phosphorylation at ser2 in human HCT116 cells after 16 hrs by HCS assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): O=C(O)COc1ccc(O)cc1
InChIKey: PKGWLCZTTHWKIZ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: In vitro inhibition against of 4-Hydroxyphenylpyruvate dioxygenase (4-HPPD) from pig liver by the enol borate method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 168.15, ALogP 0.86, HBA 3, HBD 2, PSA 66.76, QED 0.7
Compound (SMILES): CNCCc1ccccc1
InChIKey: SASNBVQSOZSTPD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 135.21, ALogP 1.45, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-ZGSWIPFCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCC(O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: NQHMSQVTDDHBHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 417.53, ALogP 2.41, HBA 5, HBD 1, PSA 64.09, QED 0.72
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XNZIMRUZBOZIBC-JVRMVBBZSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium BoNT/A protease light chain
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 470.74, ALogP 7.18, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CN(C)C(=O)c1ccc2c3c1OC1C(O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: TXXJZUWLHUOEHJ-XCFVLRLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 of guinea pig brain membranes using radioligand 0.25 nM [3H]DAMGO
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.42, ALogP 1.19, HBA 4, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cc2c(OCCC3CCCCN3)c(-c3ccc(-c4ccccc4)c(Cl)c3)c(O)nc2cc1Cl
InChIKey: VDQDGNRGFYPXKV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 538.43, ALogP 7.4, HBA 6, HBD 2, PSA 97.52, QED 0.19
Compound (SMILES): CNC(=O)c1ccc2c3c1OC1C(O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: HDZZVBSQIZPFRO-LLSMSMPGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 of guinea pig brain membranes using radioligand 0.25 nM [3H]DAMGO
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 326.4, ALogP 0.85, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)ncn2C)cc1N
InChIKey: FPYCENGURKTVHJ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 369.42, ALogP 3.37, HBA 7, HBD 1, PSA 80.76, QED 0.67
Compound (SMILES): CN(C)Cc1ccccc1
InChIKey: XXBDWLFCJWSEKW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 135.21, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): COc1cc(-c2[nH]cnc2-c2ccc3ccn(C)c3c2)cc(OC)c1OC
InChIKey: XTHOGZDRFNNIMU-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.42, ALogP 4.26, HBA 5, HBD 1, PSA 61.3, QED 0.58
Compound (SMILES): O=C(N[C@@H]1c2cc(O)ccc2CC[C@@H]1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
InChIKey: ADPGNHDXCHTRRQ-UHSQPCAPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 449.55, ALogP 5.82, HBA 3, HBD 3, PSA 69.56, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: ZEELOWGOZGVPIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in human CYP3A4 assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.56, ALogP 2.28, HBA 6, HBD 1, PSA 73.32, QED 0.67
Compound (SMILES): CCCCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIKey: ZWFCTQZHNQAEPL-VWLOTQADSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonistic activity against human follicle stimulating hormone receptor in CHO-hFSHR-luciferase assay.
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 510.68, ALogP 5.34, HBA 5, HBD 0, PSA 68.31, QED 0.32
Compound (SMILES): CCN(CC)CC1CCCCN1CC(=O)N1c2cc(C)ccc2C(=O)Nc2cccnc21
InChIKey: AWNQBPUEPGODQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity to the rat cardiac muscarinic acetylcholine receptor M2 using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 435.57, ALogP 3.82, HBA 5, HBD 1, PSA 68.78, QED 0.75
Compound (SMILES): CCCCCCCN(CCCCCSc1[nH]cnc2nncc1-2)C(=O)NC(C)C
InChIKey: DNPJFNNXWPDPOQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 420.63, ALogP 4.96, HBA 5, HBD 2, PSA 86.8, QED 0.26
Compound (SMILES): CCCCCCCN(CCCCCSc1[nH]cnc2nncc1-2)C(=O)Nc1ccc(F)cc1F
InChIKey: XYWZYKFEWQUCRK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes by using AIV assay.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 490.62, ALogP 6.35, HBA 5, HBD 2, PSA 86.8, QED 0.16
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: BUKWTWOUAOQUOW-QCZWDIFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renin at a pH of 6.0.
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 656.89, ALogP 3.5, HBA 8, HBD 4, PSA 141.09, QED 0.22
Compound (SMILES): CN(C)C1C=CC2(CC1)c1ccccc1C=Cc1ccc(Cl)cc12
InChIKey: FZXSXMYFIZKXPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was tested for binding affinity against dopamine receptor D2 using raclopride as radioligand
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 335.88, ALogP 5.39, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): COc1cc(-c2ncoc2-c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: SALRJLZPIJWXOE-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.41, ALogP 4.1, HBA 6, HBD 0, PSA 56.96, QED 0.66
Compound (SMILES): COc1ccc(-c2[nH]cnc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: KZESANKBDMNMDD-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Concentration needed to inhibit tubulin polymerization by 50%
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.38, ALogP 3.78, HBA 5, HBD 1, PSA 65.6, QED 0.74