lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: CXHKFZTXXRBAAN-WBAQKLHDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 565.76, ALogP 2.82, HBA 7, HBD 6, PSA 165.67, QED 0.18
Compound (SMILES): CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC
InChIKey: IWRVXXDGBDHSOH-QCCYXRBGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.7, ALogP 2.18, HBA 7, HBD 6, PSA 165.67, QED 0.2
Compound (SMILES): COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: IHXQKCRTBPLHBR-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 657.85, ALogP 3.8, HBA 8, HBD 6, PSA 174.9, QED 0.16
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OC(C)(C)C
InChIKey: BIPMVYGWVVVNDJ-PJRHAEEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 677.89, ALogP 4.95, HBA 7, HBD 6, PSA 165.67, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: IGJMWGUHBVBEBD-JSLVBRCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 593.81, ALogP 3.6, HBA 7, HBD 6, PSA 165.67, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: DNIOBUSPWFAGAF-JSLVBRCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 587.76, ALogP 2.87, HBA 7, HBD 6, PSA 165.67, QED 0.19
Compound (SMILES): CC(C)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: IEOVLRDXARFDHB-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 583.82, ALogP 3.52, HBA 6, HBD 6, PSA 139.37, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)[C@@H](O)CCO
InChIKey: WRZHRSLTVLZDMT-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against renin
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 629.76, ALogP 3.4, HBA 7, HBD 6, PSA 165.67, QED 0.11
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C
InChIKey: BISINJVLQYCTJX-WRPDIKACSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 625.86, ALogP 3.82, HBA 6, HBD 6, PSA 156.44, QED 0.17
Compound (SMILES): CC(C)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: OBZJRSWYGJSTGU-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 611.83, ALogP 4.83, HBA 6, HBD 5, PSA 145.44, QED 0.2
Compound (SMILES): CC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: WMHWGMQPNICOEQ-OBBCHVIHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 599.77, ALogP 3.16, HBA 7, HBD 6, PSA 165.67, QED 0.19
Compound (SMILES): C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LYNCFZTUAUZVIM-KKASSDGMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.75, ALogP 2.77, HBA 7, HBD 6, PSA 165.67, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CO
InChIKey: OAEFYSDRYHAJLP-CQJMVLFOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 571.72, ALogP 2.38, HBA 7, HBD 6, PSA 165.67, QED 0.21
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC
InChIKey: VKXQOMABPRDFBR-JSLVBRCRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 571.72, ALogP 2.38, HBA 7, HBD 6, PSA 165.67, QED 0.19
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: LCDLQXVYSDOBGF-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 599.77, ALogP 3.02, HBA 7, HBD 6, PSA 165.67, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: DDAOADFZGJHVFQ-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 569.75, ALogP 2.41, HBA 6, HBD 6, PSA 156.44, QED 0.19
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)NC(C)(C)C
InChIKey: ALHNYWQZFSMNCF-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 626.84, ALogP 3.37, HBA 6, HBD 7, PSA 168.47, QED 0.16
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: WCLMPLYVIIQBDV-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 629.8, ALogP 3.03, HBA 8, HBD 6, PSA 174.9, QED 0.15
Compound (SMILES): CC(C)CC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: DFGMQFCAADFHHZ-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 641.85, ALogP 4.19, HBA 7, HBD 6, PSA 165.67, QED 0.16
Compound (SMILES): CC(C)[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: MDQKYAZAQYFQOX-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 613.8, ALogP 3.41, HBA 7, HBD 6, PSA 165.67, QED 0.19
Compound (SMILES): CC(C)C(O)CCC(C)C(O)CCC(C)C(O)CCC(OCCCCCCn1cc(CCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(C)CCC(O)C(C)CCC(O)C(C)C
InChIKey: VQBBWUNIDWXWJV-MGQDXRHJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human melanocortin 4 receptor expressed in HEK293 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1381.86
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(C(F)(F)C5N=NN=N5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: LRGMUOXBDRFFNI-JEWRLFTDSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Competitive inhibitory activity against steroid sulfatase (STS)
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.42, ALogP 5.36, HBA 5, HBD 0, PSA 66.51, QED 0.69
Compound (SMILES): O=C(CC(=O)c1c[nH]c2ccccc12)c1nnn[nH]1
InChIKey: MDDSGQRWLCNBFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.24, ALogP 1.14, HBA 5, HBD 2, PSA 104.39, QED 0.54
Compound (SMILES): O=C(CC(=O)c1c[nH]c2ccc(F)cc12)c1nnn[nH]1
InChIKey: QJPDDNRHGYUZCQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 273.23, ALogP 1.28, HBA 5, HBD 2, PSA 104.39, QED 0.55
Compound (SMILES): O=C(O)c1ccc2[nH]cc(C(=O)CC(=O)c3nnn[nH]3)c2c1
InChIKey: DWIOZLFAULJRHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on 3'-processing(3'-P) of proximal DNA in an extracellular HIV-1 integrase assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.25, ALogP 0.83, HBA 6, HBD 3, PSA 141.69, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)c1nnn[nH]1
InChIKey: ATKQOXZZYQSMNJ-CAIZAGQASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 551.6, ALogP 2.39, HBA 8, HBD 4, PSA 168.06, QED 0.24
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C1N=NN=N1)C(=O)O
InChIKey: YRPXWXGPFVKSCR-WDSKDSINSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 344.28, ALogP 0, HBA 8, HBD 5, PSA 202.47, QED 0.37
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3CCOC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HEEIJMKNGCBREX-YLORGWFDSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 933.18, ALogP 5.31, HBA 12, HBD 3, PSA 194.8, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1O[C@H]1C[C@H]3CC[C@@H](C1)N3CC)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: LIZPNDYUGXUWGM-KFBZNEHSSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 903.16, ALogP 5.68, HBA 11, HBD 3, PSA 185.57, QED 0.26
Compound (SMILES): CC=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@@H]2SC1.O
InChIKey: ALYUMNAHLSSTOU-DAMPTMGFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.43, ALogP 0.71, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O
InChIKey: NUBQKPWHXMGDLP-VLLMTPSCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COc1c(N2C[C@@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl
InChIKey: IDIIJJHBXUESQI-RISSCEEYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.44, ALogP 2.37, HBA 6, HBD 2, PSA 83.8, QED 0.82
Compound (SMILES): CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-IMBTUZDBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): CCCC(=O)O[C@]1(C(=O)CCl)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIKey: FBRAWBYQGRLCEK-DPZXCMPBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 478.99, ALogP 4.7, HBA 5, HBD 0, PSA 77.51, QED 0.42
Compound (SMILES): CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: YNDXUCZADRHECN-AXEMNKABSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.5, ALogP 2.42, HBA 6, HBD 2, PSA 93.06, QED 0.69
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: IIJDFXNUWZTHIM-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.61, ALogP 7.07, HBA 5, HBD 2, PSA 114.47, QED 0.16
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@H]3CO)cc2)c1
InChIKey: NPUXORBZRBIOMQ-VWLOTQADSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Competitive inhibition of C-terminal His6-tagged human recombinant SphK1 expressed in baculovirus-infected Sf9 cells using sphingosine as substrate
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 465.62, ALogP 4.5, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
InChIKey: VRQMAABPASPXMW-HDICACEKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 463.58, ALogP 3.65, HBA 6, HBD 3, PSA 91.51, QED 0.47
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O
InChIKey: KJXSIXMJHKAJOD-LSDHHAIUSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 320.25, ALogP 0.89, HBA 8, HBD 6, PSA 147.68, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIKey: VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.3, ALogP 3.98, HBA 8, HBD 3, PSA 135.78, QED 0.48
Compound (SMILES): CCC(C=C[C@@H]1OC(=O)C=C[C@H]1C)=C[C@H](C)CC=CC(C)=C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=CC(=O)O
InChIKey: YACHGFWEQXFSBS-GATJCGDRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 540.74, ALogP 6.78, HBA 5, HBD 2, PSA 100.9, QED 0.13
Compound (SMILES): CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1.O=C(O)CNC(=O)c1ccccc1
InChIKey: XSFPZBUIBYMVEA-CELUQASASA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of human TPH1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 574.99, ALogP 4.99, HBA 9, HBD 2, PSA 131.17, QED 0.27
Compound (SMILES): CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-PXTKRBRSSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): CC=C(C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCC)C[C@](C)(OC(C)=O)[C@@H]2[C@@H]1OC(=O)CCCCCCC
InChIKey: IXFPJGBNCFXKPI-AJGJHGKVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C
InChIKey: JGMOKGBVKVMRFX-NXMWLWCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 312.45, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): C=C1C(=CC=C2CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: OFHCOWSQAMBJIW-CCAUWHSPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.65, ALogP 6.59, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): O=C([O-])[C@H]1C(=CCO)O[C@H]2CC(=O)N21.[Li+]
InChIKey: JMRXTGCDVQLAFM-UOERWJHTSA-M
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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 199.16, ALogP -1.1, HBA 4, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H]1O[C@]2(CC[C@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: AZSNMRSAGSSBNP-KVWZWUNTSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 875.11, ALogP 5.6, HBA 14, HBD 3, PSA 170.06, QED 0.2
Compound (SMILES): CO[C@@H]1/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C
InChIKey: JQXXHWHPUNPDRT-SEJNKIDMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 822.95, ALogP 4.34, HBA 15, HBD 6, PSA 220.15, QED 0.11
Compound (SMILES): CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIKey: CILBMBUYJCWATM-NRRBWQJZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 778.95, ALogP 4.75, HBA 11, HBD 2, PSA 133.87, QED 0.2
Compound (SMILES): CCCC(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1cc(F)c(F)c(F)c1
InChIKey: DHQWYMSGHYBCIA-CTNLOHGGSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV-1 protease L40I mutant by fluorimetric assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 777.95, ALogP 4.52, HBA 7, HBD 5, PSA 156.94, QED 0.18
Compound (SMILES): CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FSIRXIHZBIXHKT-ABAIWWIYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-SWZDEWTPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y1 receptor on SK-N-MC human neuroblastoma cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 4253.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=NO)[C@@H](O)[C@H]1O
InChIKey: PQUIYLVBEAXSHI-HGOUYRHRSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: concentration dependent inhibition of S-Adenosyl-homocysteine hydrolase was determined by Kitz and Wilson method
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 280.24, ALogP -1.51, HBA 10, HBD 4, PSA 151.9, QED 0.29
Compound (SMILES): CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: JUJIMRZGUBTJRV-RZXSNQJFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 Domain of XIAP
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 442.6, ALogP 2.31, HBA 4, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): C[C@H]1CCCC[C@@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1.O
InChIKey: ABZVZPIJQNLYSC-DSYLAKNMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.63, ALogP 4.49, HBA 4, HBD 4, PSA 103.45, QED 0.35
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-DNTYTYIFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for Human Melanocortin 3 receptor expressed in L-cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1570.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-VBSKLLDZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y1 receptor on SK-N-MC human neuroblastoma cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 4253.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: FSZXSLLSWUIASA-PVIRPWSYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y1 receptor on SK-N-MC human neuroblastoma cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 4267.74
Compound (SMILES): COC(=O)[C@H]1C2CCCC(C[C@H]1c1ccccc1)N2C
InChIKey: BKQAVNYMOZGBMJ-BHDPWAOGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter in rat caudate putamen tissue using [3H]WIN-35428 radioligand.
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 273.38, ALogP 2.82, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCSC[C@H]1C2CC[C@@H](O2)[C@H]1C/C=C\CCCC(=O)O
InChIKey: YHSIOGBAMKKEDO-CMKHJVDASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro evaluation for arachidonic acid induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 354.56, ALogP 5.29, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2ccc(N=C=S)cc2)C[C@@H]1C
InChIKey: ZQESQBVNDBLWAM-CVDCTZTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The ability of compound to inhibit [3H]DADL binding to the delta receptor of the NG108-15 cells at 10 min and 37 degree C
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.58, ALogP 5.12, HBA 4, HBD 0, PSA 35.91, QED 0.47
Compound (SMILES): CN1CC2CC1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: JJGGJOXCHDPVTJ-UBHUBRDASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester [3H]7a binding to Dopamine transporter of rat striatal membranes
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 245.32, ALogP 2.33, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: OPOYAWWWOKBVEB-FXDMDENDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 659.63
Compound (SMILES): COc1ccc([C@@H](O)[C@@H](C)N2CCN(c3cccccc3=O)CC2)cc1OC
InChIKey: VHWWMFMKKRWURA-ZHRRBRCNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was for its ability to displace [3H]haloperidol binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 384.48, ALogP 2.31, HBA 6, HBD 1, PSA 62.24, QED 0.82
Compound (SMILES): CCS(=O)(=O)O.O[C@H]1C[C@H]2CC[C@@H](C1)N2CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: TZDSHVRGWKAGEA-KJEGMACNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.98, ALogP 5.32, HBA 4, HBD 1, PSA 26.71, QED 0.75
Compound (SMILES): COc1cc(Cl)ccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: PGXSSBALVLNDFL-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 374.87, ALogP 3.87, HBA 4, HBD 1, PSA 54.71, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: IHFKUUHNHKRBIO-QKDCVEJESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.84, ALogP 3.77, HBA 5, HBD 1, PSA 88.62, QED 0.62
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1
InChIKey: ALWXXPBCPWBWHH-ZSOGYDGISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.88, ALogP 3.45, HBA 5, HBD 2, PSA 80.73, QED 0.77
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1cccc2ccccc12
InChIKey: ZDGGIHYVFAXCLZ-LDLYASANSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.46, ALogP 4.36, HBA 3, HBD 1, PSA 45.48, QED 0.75
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccco1)c1ccc2ccccc2c1
InChIKey: IILPLAOABJATAZ-MZADTFQBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.46, ALogP 4.36, HBA 3, HBD 1, PSA 45.48, QED 0.75
Compound (SMILES): O=C(N[C@@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1ccccc1
InChIKey: MKDFWWSSCBFLQD-ADUSGHPRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 314.43, ALogP 2.59, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3CC2CCCO2)c1
InChIKey: CXDYANQSQGATOW-RBGHCQPRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 344.46, ALogP 2.6, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): COc1ccc(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1
InChIKey: RIEMXJMKVGFKQM-JEVFAZOZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.9, ALogP 3.25, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): COc1ccc(F)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1
InChIKey: RMYJHKWCNASDMS-JEVFAZOZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 362.45, ALogP 2.74, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1
InChIKey: ZCAJSDJHROYKRV-SPNCFVGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 393.92, ALogP 2.83, HBA 5, HBD 2, PSA 76.82, QED 0.75
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1cccc2ccccc12
InChIKey: AVTQCLISYQTDGJ-RKZNWXTNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2CC1CCCO1)c1ccc2ccccc2c1
InChIKey: VONACKKTKYGFTQ-PVTQMLBVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1cccc2ccccc12
InChIKey: XVAVJGIUMJWANK-KOUNCHBCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 370.5, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1)c1ccc2ccccc2c1
InChIKey: SZQSNCKURPPYDK-BKFWDETESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 303.8 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.5, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccn2)c1OC
InChIKey: WDGKRJOWJWPMDB-BCDXTJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.48, ALogP 3.02, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2cccnc2)c1OC
InChIKey: WLWMCLIVTDROGV-BCDXTJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 381.48, ALogP 3.02, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): COc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccncc2)c1OC
InChIKey: YQAAQEWGUXUHKQ-BCDXTJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in rat brain cerebral cortex after 15 mins by scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.48, ALogP 3.02, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@H](OC)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZMAIFLOHRXCDQS-OLWRVBJGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.62, ALogP 3.96, HBA 3, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(N)=O
InChIKey: RNJIKXUNSNWFNJ-HUIMPEKJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.46, ALogP 2.61, HBA 2, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JCFVYZHMCXOMGU-KJOHSHHQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 317.47, ALogP 3.71, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: SXIPXKUAHBNRLJ-VIEVSUEXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 291.43, ALogP 2.87, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): COC(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PMMRBDRYCOJUPT-DGCFHRKRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 375.55, ALogP 4.28, HBA 3, HBD 0, PSA 46.61, QED 0.68
Compound (SMILES): CCC(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RPIWNKCKNAVMOS-QPWOPBDASA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.55, ALogP 4.74, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C[C@H](C#N)[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MYXJVSPEMIHFKQ-UNDDAMEXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.61, ALogP 4.08, HBA 3, HBD 0, PSA 64.41, QED 0.7
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: OKJCFMUGMSVJBG-QHDNXLQLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 288.43, ALogP 3.74, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XWFWMYFLNHTEBF-YFWFAHHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.47, ALogP 4.31, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: YUEVEZWXYBGVTF-WDYBXVIVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 345.53, ALogP 4.3, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CC(C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+]
InChIKey: BTNBMBMSUCDUAZ-SYOWWWSNSA-M
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.51, ALogP 4.31, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(=O)C=[N+]=[N-])[C@@]3(C)CC[C@@H]12
InChIKey: VYFIQXXVEPQANM-DBMFUSCGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 357.5, ALogP 3.34, HBA 2, HBD 0, PSA 73.78, QED 0.43
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
InChIKey: MICZNRRTCUCNTP-BMSLSITRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 303.45, ALogP 3.34, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): CN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
InChIKey: YFWPHJWDVIVLDC-ULLFSZOISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.51, ALogP 4.18, HBA 2, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KDFOCIXQPMIRKO-RDUCAMADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 584.97, ALogP 9.84, HBA 2, HBD 1, PSA 49.41, QED 0.16
Compound (SMILES): COC(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AIFCUVNKIXTICB-WOGBKHSXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.51, ALogP 3.71, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(=O)NCCO)[C@@]3(C)CC[C@@H]12
InChIKey: RYYSYRHPOPBMEU-DCHKUMJISA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 376.54, ALogP 2.57, HBA 3, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(=O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SZDSCLOAPYDVBU-GSVICAJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.58, ALogP 3.51, HBA 3, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): COC(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JABZAHXSNKLWRQ-DGCFHRKRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.54, ALogP 4.05, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): CN1C(=O)C=C[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(=O)Sc4ccccn4)[C@@]3(C)CC[C@@H]12
InChIKey: IVMOGXVDSLYJFW-KSIQVQESSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.61, ALogP 4.96, HBA 4, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Sc1ccccn1
InChIKey: FOOJBYZHQBYLFU-MPUWMIDMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.58, ALogP 4.61, HBA 4, HBD 1, PSA 59.06, QED 0.72