lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)CC([C@H](C)C=O)C(=O)C=C12
InChIKey: HQTRGVTXQWSLRW-DIMVKVHHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 432.56, ALogP 4.52, HBA 5, HBD 1, PSA 97.74, QED 0.33
Compound (SMILES): CCCCC(C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)CC([C@@H](C)C=O)C(=O)C=C12
InChIKey: HQTRGVTXQWSLRW-UDEZFPSRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 432.56, ALogP 4.52, HBA 5, HBD 1, PSA 97.74, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: QXZGBUJJYSLZLT-FDISYFBBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Binding affinity against rat Bradykinin receptor B2 expressed in CHO cells using [3H]-bradykinin as radioligand
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1060.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(=O)c3ccco3)CC2)C(=O)NO)cc1
InChIKey: JCDUXNIDZWSWFS-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 628.66, ALogP 1.85, HBA 10, HBD 2, PSA 168.16, QED 0.24
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1ccccc1)N1CCCC1
InChIKey: GIAAMKCACACNCN-ZPAWYTMASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 366.51, ALogP 3.57, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCC(c1ccccc1)C(F)(F)F)N1CCCC1
InChIKey: QXEJYPZFGDPVNU-JMESPPODSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 436.52, ALogP 4.89, HBA 2, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): CC(/C=C/[C@@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HOBAOKGYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing retinoic acid receptor RAR beta
Measurement: EC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HYMPPABESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR alpha
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]12CCC[C@@]1(c1ccc3c(c1)C(C)(C)CCC3(C)C)C2)=C\C(=O)O
InChIKey: WYLRCUSVWGFVQB-FCYKCFNLSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing retinoic acid receptor RAR gamma
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 378.56, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2ccccc12
InChIKey: BIGBNLVWLAWOLK-QFIPXVFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.55, ALogP 2.8, HBA 6, HBD 1, PSA 72.8, QED 0.54
Compound (SMILES): CCCCCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)ccc1OC
InChIKey: LGBBTSHNLLSNTC-OQHXPNFOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.52, ALogP 3.88, HBA 6, HBD 2, PSA 94.09, QED 0.29
Compound (SMILES): CCCCNC1CCc2n[nH]cc2C1
InChIKey: XIWDNPJISURRAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against dopamine receptor D2 in rat corpus striatum using [3H]apomorphine as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 193.29, ALogP 1.66, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(-n3cnc4cc(C#N)ccc43)cc12
InChIKey: KVKYGVOAHGNAKZ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for receptor binding affinity to 5-hydroxytryptamine 1A receptor in rat cortex using [3H]OH-DPAT radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.45, ALogP 4.02, HBA 4, HBD 1, PSA 60.64, QED 0.6
Compound (SMILES): O=C(O)CCNC(=O)C1CCCCN(C(=O)CCC2CCNCC2)C1
InChIKey: LRRHPVLPULZTFH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.46, ALogP 0.99, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): CC(CC(=O)O)(CC(=O)O)c1ccccc1
InChIKey: LEHVKCUBJITYCL-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 222.24, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)n[nH]2)CC1
InChIKey: RBXJHORKDXVNCU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was evaluated for its binding affinity to COS cell membrane expressing the human Alpha-1A adrenergic receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 411.55, ALogP 3.03, HBA 5, HBD 1, PSA 64.7, QED 0.76
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)nc(N)n2)CC1
InChIKey: BFLQALILHDTZOK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was evaluated for its binding affinity to COS cell membrane expressing the human Alpha-1A adrenergic receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.58, ALogP 2.68, HBA 7, HBD 1, PSA 87.82, QED 0.71
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: MTWKPLOOPDPZCJ-SFHVURJKSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I from rat liver mitochondria
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.61, ALogP 2.04, HBA 4, HBD 1, PSA 86.3, QED 0.3
Compound (SMILES): Cc1c(O)nc(N)nc1-c1ccccc1
InChIKey: RTJLTGPOGBPZFC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 201.23, ALogP 1.74, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
InChIKey: JWUBBDSIWDLEOM-DTOXIADCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.65, ALogP 6.73, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): CCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: PJIPMHPXRQOHKO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Estrone Sulfatase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 301.36, ALogP 2.01, HBA 5, HBD 1, PSA 95.69, QED 0.59
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(Cc4cccc(Cl)c4)CC3)[nH]n2)cc1
InChIKey: KYOJMOVGLXPOHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.33, ALogP 5.76, HBA 2, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): c1ccc(Cc2cc(C3CCN(Cc4ccccc4)CC3)[nH]n2)cc1
InChIKey: QAPWGFAFNBTWSU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 331.46, ALogP 4.38, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1ccccc1)N1CCC(O)C1
InChIKey: PIGUGTOVAHBMHD-HKDSWVTHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.5, ALogP 2.54, HBA 3, HBD 1, PSA 60.85, QED 0.87
Compound (SMILES): O=C(NCCS(=O)(=O)O)C1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: LFYLTYVDSAKZFS-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 375.49, ALogP 0.01, HBA 5, HBD 3, PSA 115.81, QED 0.54
Compound (SMILES): Cc1cc(O)ccc1C[C@@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: KEUIDCYDWUYLMB-NJRQHTIISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its inhibitory potency against Opioid receptor delta 1 of Guinea pig ileum
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 659.83, ALogP 1.42, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COc1cc(C[C@H](N)C(=O)N[C@H]2C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC2(C)C)ccc1O
InChIKey: LKDXELPLORFJQR-WNLYKICVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for its inhibitory potency against Opioid receptor delta 1 of Mouse vas deferens
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 675.83, ALogP 1.12, HBA 10, HBD 7, PSA 209.18, QED 0.2
Compound (SMILES): O=C(O)C1CCCC(NC(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)C1
InChIKey: MEQIKYKTIXMTPM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.53, ALogP 1.76, HBA 4, HBD 3, PSA 98.74, QED 0.64
Compound (SMILES): CCCc1nc(C)n2nc(SCC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BEKNQDBPXBGALH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 528.64, ALogP 4.48, HBA 10, HBD 1, PSA 123.84, QED 0.21
Compound (SMILES): O=C(O)C(c1ccccc1)S(=O)(=O)O
InChIKey: USNMCXDGQQVYSW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against SH2 domain of human p60 c-Src tyrosine kinase using surface plasmon resonance (SPR) assay.
Measurement: IC50 = 3200000 nM (pChEMBL 2.5)
Descriptors: MW 216.21, ALogP 0.7, HBA 3, HBD 2, PSA 91.67, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)on2)CC1
InChIKey: DSMKEQAYQKRDDL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was evaluated for its binding affinity to COS cell membrane expressing the human Alpha-1A adrenergic receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 412.53, ALogP 3.3, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): CCCCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: MIEAOZZHVJFVJY-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Estrone Sulfatase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 343.45, ALogP 3.18, HBA 5, HBD 1, PSA 95.69, QED 0.49
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cc(F)cc(F)c3)n2)cc1)C(=O)O
InChIKey: HLFFVADRJBLYLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.4, ALogP 4.01, HBA 6, HBD 1, PSA 94.68, QED 0.56
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCC(C1CC1)C1CC1)N1CCCC1
InChIKey: LNQURLDSRQCVCN-JBACZVJFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 372.55, ALogP 3.98, HBA 2, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.65, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: OJUQGPYQUAXREA-WJNSRDFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its inhibitory potency against opioid receptor delta of Guinea pig ileum
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 690.8, ALogP 1.02, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3C=C(O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: IWDKQFKJJQRUSL-XKZJSZITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its inhibitory potency against opioid receptor delta of Guinea pig ileum
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 673.86, ALogP 1.96, HBA 9, HBD 7, PSA 199.95, QED 0.23
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)CC/C=C/C(C1CC1)C1CC1)N1CCCC1
InChIKey: NTBTYEYDXYLQJC-MOHBSJGBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.56, ALogP 4.15, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)CCCC=C(C1CC1)C1CC1)N1CCCC1
InChIKey: ZAWCYFXSMULAPC-XPJNUEMQSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.56, ALogP 4.3, HBA 2, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): O=C(CCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N1CCCC1)NC(C1CC1)C1CC1
InChIKey: HDYNMHHCTKXZAW-IRZJEQJZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 401.55, ALogP 2.46, HBA 3, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCSC(C1CC1)C1CC1)N1CCCC1
InChIKey: MMVXARPIXDBYMN-UFYCRDLUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 404.62, ALogP 4.08, HBA 3, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(CC4CCCCC4)CC3)[nH]n2)cc1
InChIKey: GTMVYXIUBGBXAW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.93, ALogP 5.49, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)C1CC1Cc1ccccc1)N1CCCC1
InChIKey: XKZSTDUTLOLSSW-ALAWOQLPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 366.51, ALogP 3.26, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1ccccc1
InChIKey: VHYKWOGPTMMKDS-ZPAWYTMASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 368.52, ALogP 3.82, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): [N-]=[N+]=Nc1cc2c3c(cccc3c1)C(=O)N(CC(=O)O)C2=O
InChIKey: NTAXZRBNZZHEHN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for 50% inhibitory concentration that was required for irreversible inhibition of aldose reductase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 296.24, ALogP 2.46, HBA 4, HBD 1, PSA 123.44, QED 0.4
Compound (SMILES): CCCc1nc(C)n2nc(S(N)(=O)=O)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DUSMSJRIABDWCG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.57, ALogP 2.47, HBA 9, HBD 2, PSA 157.7, QED 0.35
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(N)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: DRVAKLOZNKQVGM-TZYAJKAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its inhibitory potency against Opioid receptor delta 1 of Guinea pig ileum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 660.82, ALogP 0.69, HBA 10, HBD 8, PSA 225.97, QED 0.12
Compound (SMILES): O=C(O)C1CN(C(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)CCC1=O
InChIKey: YFEFXIJHEGDAHU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 393.48, ALogP 0.51, HBA 5, HBD 2, PSA 107.02, QED 0.66
Compound (SMILES): CCCc1nc(C)n2nc(S(=O)(=O)N(C)C)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XXJCQFFQFGZDEG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 517.62, ALogP 3.07, HBA 9, HBD 1, PSA 134.92, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1ccccc1
InChIKey: VMTCEUXGAGRBNX-OZXSUGGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 457.57, ALogP 3.26, HBA 4, HBD 3, PSA 95.66, QED 0.53
Compound (SMILES): CC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: CVBFXYSQQQVPOA-UGKGYDQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 395.5, ALogP 1.97, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): Cc1cc(C2CCN(Cc3ccccc3)CC2)[nH]n1
InChIKey: BRZAPKIDJOPKEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 255.37, ALogP 3.1, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CNC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1)N2C
InChIKey: XVPWVWCBTABICH-PFSRBDOWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine Transporter Affinity against rat whole brain using [3H]WIN-35428 as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.27, ALogP 2.05, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(CCCc4ccccc4)CC3)[nH]n2)cc1
InChIKey: NBVOTNJROVCMMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 379.94, ALogP 5.54, HBA 2, HBD 1, PSA 31.92, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(=O)c3ccccc3)CC2)C(=O)NO)cc1
InChIKey: AHANAQGIGHGBAJ-AREMUKBSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 638.7, ALogP 2.25, HBA 9, HBD 2, PSA 155.02, QED 0.24
Compound (SMILES): CCc1nc(C)n2nc(O)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OCLPGFXKLNHVSK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.46, ALogP 3.14, HBA 8, HBD 2, PSA 117.77, QED 0.46
Compound (SMILES): CCCc1nc(CO)n2nc(O)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SCRQVKNUUSRLKG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 442.48, ALogP 2.71, HBA 9, HBD 3, PSA 138, QED 0.35
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCC(C1CC1)C1CC1)N1CCCC1
InChIKey: WVUUFEZGBLYZCH-BVSLBCMMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.58, ALogP 4.38, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)(C)C)cc3)n2)cc1)C(=O)O
InChIKey: UNOREIGWESJDHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.52, ALogP 5.03, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): O=C([C@@H]1C2CCC(C2)N1C(=O)CCCC(C1CC1)C1CC1)N1CCCC1
InChIKey: VPQCFOIXZVLOIW-NGICGMGXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 358.53, ALogP 3.59, HBA 2, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)CCCC(C1CC1)C1CC1)N1CCCC1
InChIKey: IXQMBOCMZNZQEQ-AJTFCVKESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.55, ALogP 3.98, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(=O)O
InChIKey: JGVVJDWQQMDOFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.41, ALogP 4.63, HBA 7, HBD 1, PSA 103.91, QED 0.46
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O
InChIKey: TWCAQPUTMNMHKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 450.41, ALogP 4.76, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)[C@@H]1C[C@@H]1Cc1ccccc1)N1CCCC1
InChIKey: XKZSTDUTLOLSSW-QAZZVPAXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.51, ALogP 3.26, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): COC(=O)CN1C(=O)c2cccc3cc(N=C=S)cc(c23)C1=O
InChIKey: KTOWOBYEGYWFLT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for 50% inhibitory concentration that was required for irreversible inhibition of aldose reductase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.33, ALogP 2.34, HBA 6, HBD 0, PSA 76.04, QED 0.37
Compound (SMILES): Cc1c(-c2ccccc2)n[nH]c1C1=CCN(CCc2ccccc2)CC1
InChIKey: YYWRRBMZAGSBNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 343.47, ALogP 4.72, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1ccccc1)N1C=CCC1
InChIKey: CAVWQUMKHKUJAO-ZPAWYTMASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 364.49, ALogP 3.7, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CCOC(=O)N1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIKey: VLBNWFKIPQJSFG-RFUYNDQBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibitory activity against acetylcholinesterase (AChE) in Electrophorus electricus
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 345.4, ALogP 2.38, HBA 5, HBD 1, PSA 68.23, QED 0.83
Compound (SMILES): CCCc1nc(C)n2nc(SC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PCZFVLCEFHDFNE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 456.58, ALogP 4.55, HBA 8, HBD 1, PSA 97.54, QED 0.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)C(C)(C)C
InChIKey: OWRPMMAPXSPOTG-REWPJTCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 437.58, ALogP 2.99, HBA 4, HBD 3, PSA 95.66, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: SAFPHFWYRLLBFO-NSOVKSMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src SH2 domain in scintillation proximity binding assay (SPA)
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 607.6, ALogP 3.38, HBA 6, HBD 4, PSA 162.34, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCc2ccncc2)C(=O)NO)cc1
InChIKey: LEXIDEJOWKKZSG-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 556.6, ALogP 1.98, HBA 9, HBD 3, PSA 156.39, QED 0.22
Compound (SMILES): Cc1ccnc(N2CCN(CCC3Cn4c(-c5ccc(O)c(O)c5)c(C)c5cccc(c54)O3)CC2)c1
InChIKey: RCVLKQGNIYPKGH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat neutrophils as inhibition of A 23,187-induced LTB4 production
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 484.6, ALogP 4.7, HBA 7, HBD 2, PSA 73.99, QED 0.4
Compound (SMILES): COC(=O)CC[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1
InChIKey: BZUXAYWQDFEQBO-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.5, ALogP 1.44, HBA 9, HBD 2, PSA 140.7, QED 0.29
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)/C=C(\c1ccccc1)C(F)(F)F)N1CCCC1
InChIKey: XYMJLSISBIZWQD-XMDAQQFSSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.48, ALogP 4.41, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCC2CCCCC2)C(=O)NO)cc1
InChIKey: HDIGUYYGQSTEGC-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 561.66, ALogP 2.97, HBA 8, HBD 3, PSA 143.5, QED 0.27
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: ORZXYSPOAVJYRU-HOTGVXAUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 330.38, ALogP 1.98, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)C)cc3)n2)cc1)C(=O)O
InChIKey: JTOAFJBWGZQGSU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.5, ALogP 4.86, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): CCCc1nc(C)n2c(=O)n(CCO)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OZADEORSVYIFFU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.54, ALogP 2.58, HBA 9, HBD 2, PSA 126.88, QED 0.36
Compound (SMILES): CCCCCCCCCCS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIKey: PBVMZBODCAFBMJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat liver mitochondrial carnitine palmitoyltransferase 1 using [14C]palmitoyl-CoA radioligand
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.55, ALogP 1.26, HBA 4, HBD 1, PSA 86.3, QED 0.35
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)[C@@H]1C[C@@H]1c1ccccc1)N1CCCC1
InChIKey: OPGLCXSPDRPQFL-WKXIVMOISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.48, ALogP 3.18, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCCc1nc(C)n2cnnc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NMTALGQYYCNFGM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 410.49, ALogP 3.82, HBA 7, HBD 1, PSA 97.54, QED 0.46
Compound (SMILES): NC(N)=NCCCC(N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O
InChIKey: YMROZBYZFLPAPA-RONNJKQASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Ability to bind to human cloned B2 receptor in competition binding experiments with [3H]- bradykinin
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1072.24
Compound (SMILES): NC(N)=NCCCC(N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)NC(C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O)C1Cc2ccccc2C1
InChIKey: BBKUNIDRTSPPPW-XBNUIVHSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Ability to bind to human cloned B2 receptor in competition binding experiments with [3H]- bradykinin
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1092.25
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n2c3c(cccc13)OC(CCN1CCN(c3ccccn3)CC1)C2
InChIKey: HTPMPIMLAYJXTE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat neutrophils as inhibition of A 23,187-induced LTB4 production
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 454.57, ALogP 4.69, HBA 6, HBD 1, PSA 53.76, QED 0.47
Compound (SMILES): CCNC(=O)CC[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1
InChIKey: WWMQKALQJLUJFG-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.54, ALogP 1.41, HBA 8, HBD 3, PSA 143.5, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCc1ccccc1
InChIKey: ZXCCLWMAQYTFDD-IGKIAQTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 443.59, ALogP 3.62, HBA 4, HBD 3, PSA 78.59, QED 0.52
Compound (SMILES): Cc1ccnc(N2CCN(CCC3Cn4c(-c5cc(C)c(O)c(C)c5)c(C)c5cc(O)cc(c54)O3)CC2)c1
InChIKey: PWQSGDXLYIZACP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat neutrophils as inhibition of A 23,187-induced LTB4 production
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 512.65, ALogP 5.32, HBA 7, HBD 2, PSA 73.99, QED 0.38
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: OPZKBPQVWDSATI-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 417.63, ALogP 7.05, HBA 3, HBD 2, PSA 58.56, QED 0.2
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O
InChIKey: BLJCSKWXDQZJDL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.89, ALogP 4.43, HBA 6, HBD 1, PSA 94.68, QED 0.51
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O
InChIKey: STGWLVIBJLXXID-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.43, ALogP 3.92, HBA 6, HBD 1, PSA 94.68, QED 0.54
Compound (SMILES): CC[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1)N2C
InChIKey: RSYJJMLABAYNHP-KNIAUWFNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine Transporter Affinity against rat whole brain using [3H]WIN-35428 as radioligand
Measurement: IC50 = 2692 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.27, ALogP 3.71, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1O)N2C
InChIKey: ZBVHUAVLYQHNQZ-MPCAOIJTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine Transporter Affinity against rat whole brain using [3H]WIN-35428 as radioligand
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 473.31, ALogP 2.96, HBA 6, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: XEPFHKQJFACXEY-IIZPIQPGSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 636.71, ALogP -1.48, HBA 9, HBD 8, PSA 281.86, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN)C(C)C)C(N)=O
InChIKey: LDHHIRRNVJPPGJ-IVIIFCHOSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 560.74, ALogP 0.89, HBA 6, HBD 6, PSA 185.51, QED 0.14
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: DRYOOKNGVAFKRA-CHLMOITFSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 531.7, ALogP 1.57, HBA 5, HBD 5, PSA 159.49, QED 0.22
Compound (SMILES): Cc1cccc(N2CCN(CCC3Cn4c(-c5ccc(O)cc5)c(C)c5cccc(c54)O3)CC2)n1
InChIKey: MYOHXLPXBUIRDU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat neutrophils as inhibition of A 23,187-induced LTB4 production
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 468.6, ALogP 5, HBA 6, HBD 1, PSA 53.76, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(-c3cc(C)c(O)c(C)c3)c(C)c2c1
InChIKey: OZFHUMGEWVYBRM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat neutrophils as inhibition of A 23,187-induced LTB4 production
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 281.36, ALogP 4.47, HBA 2, HBD 2, PSA 45.25, QED 0.73
Compound (SMILES): CCCc1nc(C)n2nc(S)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HDWPGYJMVQDYQW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 442.55, ALogP 4.11, HBA 8, HBD 2, PSA 97.54, QED 0.38
Compound (SMILES): CCNC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: AKFDHTVXZQKREB-UGKGYDQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 424.55, ALogP 2.15, HBA 4, HBD 4, PSA 107.69, QED 0.57
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCc3c(C)c(OC)c(OC)c(OC)c3OC)O2)O1
InChIKey: WSWHNJKUUORJJW-JCUPRAGWSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of complex I activity was determined by NADH oxidase assay using bovine heart submitochondrial particles.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 721.07, ALogP 10.21, HBA 8, HBD 2, PSA 95.84, QED 0.08
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCC(C)C)C(=O)NO)cc1
InChIKey: JDRVPGUNPRZNFR-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 521.59, ALogP 2.04, HBA 8, HBD 3, PSA 143.5, QED 0.28
Compound (SMILES): Clc1ccc(-c2cc(C3CCN(Cc4ccccc4)C3)[nH]n2)cc1
InChIKey: HISVPUHXONHOSX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.85, ALogP 4.72, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): Clc1ccc(-c2cc(C3CCCCN3Cc3ccccc3)[nH]n2)cc1
InChIKey: HZAQPOKTYPPOTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 351.88, ALogP 5.46, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): Clc1ccc(-c2cc(C3CCCN(Cc4ccccc4)C3)[nH]n2)cc1
InChIKey: RKWDQZZKDQAENU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 351.88, ALogP 5.11, HBA 2, HBD 1, PSA 31.92, QED 0.71
Compound (SMILES): COC(=O)CN1C(=O)c2cccc3cc(N=[N+]=[N-])cc(c23)C1=O
InChIKey: OZSHHPCNJSASRP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for 50% inhibitory concentration that was required for irreversible inhibition of aldose reductase
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 310.27, ALogP 2.55, HBA 5, HBD 0, PSA 112.44, QED 0.28
Compound (SMILES): c1ccc(CCN2CCC(c3cc(-c4ccncc4)[nH]n3)CC2)cc1
InChIKey: HXHXEJHGUJSCBJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 332.45, ALogP 3.89, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: LUBKCXRNDIXVCG-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Estrone Sulfatase
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 259.28, ALogP 0.84, HBA 5, HBD 1, PSA 95.69, QED 0.79
Compound (SMILES): CCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: ZFWKNIDIWKSQEP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Estrone Sulfatase
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 287.34, ALogP 1.62, HBA 5, HBD 1, PSA 95.69, QED 0.61
Compound (SMILES): CCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: DTGVRFABWYOAMJ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Estrone Sulfatase
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 273.31, ALogP 1.23, HBA 5, HBD 1, PSA 95.69, QED 0.62
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Cl
InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CCCc1nc(C)n2nc(NCC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PKOKTPHRCIAYRT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 511.59, ALogP 3.8, HBA 10, HBD 2, PSA 135.87, QED 0.27