lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(C(=O)/C=C/c2ccccc2)cc1/C=C/C(=O)NO
InChIKey: QXMYMOLEKLSCOU-FIFLTTCUSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.33, ALogP 2.44, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CC(=O)NC(Cc1ccccc1)C(=O)NCC#N
InChIKey: ITHLBMBCVIAAIX-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Compound was tested for Inhibition of Papain
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 245.28, ALogP 0.37, HBA 3, HBD 2, PSA 81.99, QED 0.74
Compound (SMILES): NCc1cccc(F)c1
InChIKey: QVSVMNXRLWSNGS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 main protease using fluorogenic substrate [5-FAM]-AVLQSGFR-[Lys(Dabcyl)]-K-amide by fluorogenic assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 125.15, ALogP 1.28, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): Cn1cc(C(=O)Cc2ccccc2)cc1/C=C/C(=O)NO
InChIKey: UFQOXIMRSMFQRI-BQYQJAHWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory activity against maize Histone deacetylase 2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.31, ALogP 1.97, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(C(=O)c2ccccc2)cc1/C=C/C(=O)NO
InChIKey: BUPFBXCQRDPWSF-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: In vitro for anti-HDAC1 (Histone deacetylase 1) activity in mouse A20 cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 270.29, ALogP 1.77, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): N#CC(Cc1ccccc1)NC(=O)CN
InChIKey: QLVGHFBUSGYCCG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Compound was tested for Inhibition of Dipeptidyl aminopeptidase 1
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 203.25, ALogP 0.2, HBA 3, HBD 2, PSA 78.91, QED 0.73
Compound (SMILES): Cn1cc(C(=O)CCCCCc2ccccc2)cc1/C=C/C(=O)NO
InChIKey: CQJNNEIXHTVPMV-OUKQBFOZSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 340.42, ALogP 3.53, HBA 4, HBD 2, PSA 71.33, QED 0.24
Compound (SMILES): C/C(=C\c1cc(C(=O)c2ccccc2)cn1C)C(=O)NO
InChIKey: ZCXZTUFFFXGDAQ-DHZHZOJOSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 284.31, ALogP 2.16, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cn1cc(C(=O)CCCCc2ccccc2)cc1/C=C/C(=O)NO
InChIKey: QNIOUMVBOGKRQV-VAWYXSNFSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.4, ALogP 3.14, HBA 4, HBD 2, PSA 71.33, QED 0.26
Compound (SMILES): CCCCCCCc1cc(O)cc(O)n1
InChIKey: KWUKYRBGQDBGCJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 209.29, ALogP 3.01, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): CN(C)Cc1ccc(CSCCN/C=C(/NCCSCc2ccc(CN(C)C)o2)[N+](=O)[O-])o1
InChIKey: ARSAQZQCCQIFRU-XKZIYDEJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: The compound was evaluated for the inhibition of human Acetylcholinesterase
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 497.69, ALogP 3.42, HBA 10, HBD 2, PSA 99.96, QED 0.19
Compound (SMILES): Cn1cc(C(=O)Cc2ccccc2)cc1C=C(C(=O)NO)C(=O)NO
InChIKey: KNABBMZWRHWVHI-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.34, ALogP 0.84, HBA 6, HBD 4, PSA 120.66, QED 0.15
Compound (SMILES): C[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
InChIKey: MIELJLGAMZIZFP-RXVVDRJESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 49890 nM (pChEMBL 4.300000190734863)
Descriptors: MW 492.62, ALogP 2.36, HBA 6, HBD 3, PSA 111.63, QED 0.44
Compound (SMILES): Cc1onc(O)c1CC(N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for the inhibition of binding of [3H]glycine to NMDA receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): CN(C)Cc1ccc(CSCc2ccc(CN(C)C)o2)o1
InChIKey: LWBCWJJNBXTGBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase-I
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 308.45, ALogP 3.43, HBA 5, HBD 0, PSA 32.76, QED 0.75
Compound (SMILES): CN(C)Cc1ccc(CSCCSCc2ccc(CN(C)C)o2)o1
InChIKey: BFYPXOUNPUWUNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase-I
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.57, ALogP 4.16, HBA 6, HBD 0, PSA 32.76, QED 0.55
Compound (SMILES): CCCCCCCCCCCCC/C=C1\C(=O)O[C@@H](CO)[C@@H]1OC(C)=O
InChIKey: TWUWFRLZDWDJLT-VZCOUXDVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Displacement of [3H-20]-phorbol-12-13-dibutyrate from bovine brain protein kinase C alpha
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.51, ALogP 4.46, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
InChIKey: MEUQWHZOUDZXHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from rat CB1 receptor
Measurement: Ki = 2511 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.47, ALogP 3.52, HBA 5, HBD 0, PSA 43.7, QED 0.62
Compound (SMILES): Cn1cc(C(=O)CCc2ccccc2)cc1/C=C/C(=O)NO
InChIKey: APFBSDVZADNWPQ-CSKARUKUSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 298.34, ALogP 2.36, HBA 4, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccccc1)N1CCC(CCF)CC1
InChIKey: QPLYZOISWZLLNE-LSYYVWMOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 554.69, ALogP 3.71, HBA 6, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): N=C(N)NCC[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
InChIKey: DQGQULXUCLXSSL-GMAHTHKFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 563.7, ALogP 1.22, HBA 7, HBD 6, PSA 173.53, QED 0.15
Compound (SMILES): CN(C)Cc1ccc(CSCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: QLQLZILPUSPCNJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase-I
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.62, ALogP 4.94, HBA 6, HBD 0, PSA 32.76, QED 0.45
Compound (SMILES): Cn1cc(C(=O)c2ccccc2)cc1CC(=O)NO
InChIKey: ZCYQIKNHENWQEO-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 258.28, ALogP 1.3, HBA 4, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): Cn1cc(C(=O)CCCCCCCc2ccccc2)cc1/C=C/C(=O)NO
InChIKey: NPHRTICBZVXKMK-CCEZHUSRSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.48, ALogP 4.31, HBA 4, HBD 2, PSA 71.33, QED 0.2
Compound (SMILES): Oc1ccc2c(c1)CN(c1ccc(OCCN3CCCCC3)cc1)c1c-2ccc2cc(O)ccc12
InChIKey: WDHIYKZHKBKYCY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for Estrogen receptor alpha
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 466.58, ALogP 6.43, HBA 5, HBD 2, PSA 56.17, QED 0.35
Compound (SMILES): O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc2ccccc2c1)N1CCC(CCF)CC1
InChIKey: MCKIKXFHLVUSJW-NYDCQLBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 604.75, ALogP 4.87, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
InChIKey: VAKRXHZEBXXWRR-DHLKQENFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 520.67, ALogP 3, HBA 6, HBD 3, PSA 111.63, QED 0.4
Compound (SMILES): Cn1cc(C(=O)Cc2ccccc2)cc1/C=C/C=C/NO
InChIKey: OZTNTVHINKGNED-NXZHAISVSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 282.34, ALogP 2.96, HBA 4, HBD 2, PSA 54.26, QED 0.49
Compound (SMILES): Cn1cc(C(=O)/C=C/c2ccccc2)cc1/C=C/C=C/C(=O)NO
InChIKey: HSZPSZCNKYSQOY-PWYHJGTOSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 322.36, ALogP 3, HBA 4, HBD 2, PSA 71.33, QED 0.28
Compound (SMILES): Cn1cc(C(=O)c2ccccc2)cc1/C=C/C=C/C(=O)NO
InChIKey: RYZSWVQRZPTAFG-NXZHAISVSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 296.33, ALogP 2.33, HBA 4, HBD 2, PSA 71.33, QED 0.29
Compound (SMILES): OCC1OC(n2cnc3cc(Cl)c(Cl)cc32)C(O)C1O
InChIKey: XHSQDZXAVJRBMX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
InChIKey: YMMVOCNEPCQXEN-ZCYQVOJMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 11930 nM (pChEMBL 4.920000076293945)
Descriptors: MW 534.7, ALogP 3.39, HBA 6, HBD 3, PSA 111.63, QED 0.36
Compound (SMILES): Cn1cc(C(=O)Cc2ccccc2)cc1CCC(=O)NO
InChIKey: FHYWNNRXUYEFOZ-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 286.33, ALogP 1.89, HBA 4, HBD 2, PSA 71.33, QED 0.48
Compound (SMILES): CC(=O)NC(Cc1ccccc1)C(=O)NCC(=N)S
InChIKey: BFBASVWDVVRNHC-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Compound was tested for Inhibition of Papain
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 279.37, ALogP 0.76, HBA 3, HBD 4, PSA 82.05, QED 0.35
Compound (SMILES): Cn1cc(C(=O)CCCCCCc2ccccc2)cc1/C=C/C(=O)NO
InChIKey: WZNNDRSEZHZWDK-BUHFOSPRSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.45, ALogP 3.92, HBA 4, HBD 2, PSA 71.33, QED 0.22
Compound (SMILES): C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VLSMHEGGTFMBBZ-OOZYFLPDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Compound was tested for agonistic activity on rat dorsal root ganglion neurons (thought to express GluR5 receptors)
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 213.23, ALogP 0.33, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C1CN=C(c2ccccc2)c2ccccc2N1
InChIKey: IVUAAOBNUNMJQC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.27, ALogP 2.48, HBA 2, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1
InChIKey: DGMZLCLHHVYDIS-UHFFFAOYSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.79, ALogP 3.93, HBA 4, HBD 1, PSA 68.53, QED 0.7
Compound (SMILES): Cn1cc(C(=O)c2ccccc2)cc1C=C(C(=O)NO)C(=O)NO
InChIKey: POQITYXUSHWSAW-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 329.31, ALogP 0.65, HBA 6, HBD 4, PSA 120.66, QED 0.16
Compound (SMILES): Cc1c(C(=O)c2ccccc2F)c2ccccc2n1C(C)CN1CCOCC1
InChIKey: COEIKTDOBBJAHE-UHFFFAOYSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 380.46, ALogP 4.21, HBA 4, HBD 0, PSA 34.47, QED 0.62
Compound (SMILES): C/C(=C\c1cc(C(=O)Cc2ccccc2)cn1C)C(=O)NO
InChIKey: ARRLTHBEMWDSBH-XYOKQWHBSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.34, ALogP 2.36, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): NCc1ccccc1
InChIKey: WGQKYBSKWIADBV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 107.16, ALogP 1.15, HBA 1, HBD 1, PSA 26.02, QED 0.57
Compound (SMILES): NCc1ccccc1Cl
InChIKey: KDDNKZCVYQDGKE-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro inhibitory potency was measured against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 141.6, ALogP 1.8, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIKey: GWUSZQUVEVMBPI-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.3, ALogP 2.41, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): CN(C)Cc1ccc(CSCCCCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: NOWQNKKWTMXZLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: The compound was evaluated for the inhibition of human Acetylcholinesterase
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 438.7, ALogP 6.11, HBA 6, HBD 0, PSA 32.76, QED 0.29
Compound (SMILES): NCCCC[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
InChIKey: WKSKPCJKECDVEK-ZCYQVOJMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 549.71, ALogP 2.47, HBA 7, HBD 4, PSA 137.65, QED 0.25
Compound (SMILES): O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C1CCCCC1)N1CCC(CCF)CC1
InChIKey: NOAUBUGVIWMDLR-LSYYVWMOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 560.74, ALogP 3.92, HBA 6, HBD 3, PSA 111.63, QED 0.36
Compound (SMILES): NCc1cccc(Cl)c1
InChIKey: BJFPYGGTDAYECS-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro inhibitory potency was measured against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 141.6, ALogP 1.8, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): Cn1c(CC(=O)NO)ccc1C(=O)Cc1ccccc1
InChIKey: WPLGTJJGXHANAW-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 272.3, ALogP 1.5, HBA 4, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIKey: PPTYJKAXVCCBDU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.29, ALogP 2.55, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): Cn1cc(C(=O)Cc2ccccc2)cc1CC(=O)NO
InChIKey: KQXGMTJRKMYIKU-UHFFFAOYSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 272.3, ALogP 1.5, HBA 4, HBD 2, PSA 71.33, QED 0.49
Compound (SMILES): NCc1c(Cl)cccc1Cl
InChIKey: VLVLNNQMURDGPM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 main protease using fluorogenic substrate [5-FAM]-AVLQSGFR-[Lys(Dabcyl)]-K-amide by fluorogenic assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 176.05, ALogP 2.45, HBA 1, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCNCC3)c3ccccc23)cc1
InChIKey: ZBCDWBYXYFIYSV-UHFFFAOYSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.49, ALogP 3.09, HBA 5, HBD 1, PSA 46.5, QED 0.67
Compound (SMILES): CN(C)Cc1ccc(CSCCCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: DCTRPSAPKPORBP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase-I
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.65, ALogP 5.33, HBA 6, HBD 0, PSA 32.76, QED 0.39
Compound (SMILES): CN(C)Cc1ccc(CSCCNC(=O)CSCc2ccc(CN(C)C)o2)o1
InChIKey: NFYOLQNDIDXOOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase-I
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.62, ALogP 3.28, HBA 7, HBD 1, PSA 61.86, QED 0.49
Compound (SMILES): NCc1cccc(Cl)c1Cl
InChIKey: JHBVZGONNIVXFJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro inhibitory potency was measured against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 176.05, ALogP 2.45, HBA 1, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): COc1ccc2cc(C(C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1c(C(=O)c2ccccc2F)c2ccccc2n1CCN1CCOCC1
InChIKey: LBVQZINEINQDHE-UHFFFAOYSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 366.44, ALogP 3.65, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): NCc1ccc(Cl)cc1
InChIKey: YMVFJGSXZNNUDW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 141.6, ALogP 1.8, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCC[C@@H]1C(=O)O[C@@H](CO)[C@@H]1OC(C)=O
InChIKey: ZUKHVOLIPVGCHQ-SLFFLAALSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [20-3H]phorbol-12,13-dibutyrate (PDBU) binding to protein kinase C (alpha)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 370.53, ALogP 4.54, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): CCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](CO)[C@@H]1OC(C)=O
InChIKey: TWUWFRLZDWDJLT-MSLZVHJSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Displacement of [3H-20]-phorbol-12-13-dibutyrate from bovine brain protein kinase C alpha
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 368.51, ALogP 4.46, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(C(C)CN3CCOCC3)c3ccccc23)cc1
InChIKey: YKMQWFRCMFOWQD-UHFFFAOYSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.5, ALogP 4.08, HBA 5, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)c1c(C)n(CCN2CCOCC2)c2ccccc12
InChIKey: VBIWOMKMKKGIHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.47, ALogP 3.52, HBA 5, HBD 0, PSA 43.7, QED 0.62
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
InChIKey: KJONHKAYOJNZEC-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.27, ALogP 2.38, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCN1CCOCC1
InChIKey: MCYSYVGXDRTALC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 398.51, ALogP 4.67, HBA 4, HBD 0, PSA 34.47, QED 0.46
Compound (SMILES): O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: SZWYXJHTNGJPKU-UHFFFAOYSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 384.48, ALogP 4.36, HBA 4, HBD 0, PSA 34.47, QED 0.48
Compound (SMILES): Cn1cc(C(=O)CCCc2ccccc2)cc1/C=C/C(=O)NO
InChIKey: XYTGXPHPSWJSCC-ZHACJKMWSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Concentration required for inhibition of histone deacetylase HD2 in vitro.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 312.37, ALogP 2.75, HBA 4, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)c1
InChIKey: LLBPAWNWAYOKBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.47, ALogP 3.82, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
InChIKey: IXXJXRFQXXILRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 1773 nM (pChEMBL 5.75)
Descriptors: MW 362.47, ALogP 3.82, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.13, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: MMUPBFDKDKPJNK-BSRHZMJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 405.59, ALogP 5.37, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): CC(CN1CCOCC1)n1cc(C(=O)c2ccccc2F)c2ccccc21
InChIKey: YXWSEKFRRDMPBM-UHFFFAOYSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 366.44, ALogP 3.9, HBA 4, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): COc1ccc(OC)c(C(O)C(C)N)c1
InChIKey: WJAJPNHVVFWKKL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Alpha-1 adrenergic receptor agonist activity in rabbit ear artery
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 211.26, ALogP 1.08, HBA 4, HBD 2, PSA 64.71, QED 0.78
Compound (SMILES): CCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: FRGRDUPCTIFEFM-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards human Beta-3 adrenergic receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 585.72, ALogP 4.89, HBA 8, HBD 5, PSA 146.22, QED 0.14
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CC(=O)O)c3ccccc23)cc1
InChIKey: JSWXCHVKZONBOA-UHFFFAOYSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.27, HBA 4, HBD 1, PSA 68.53, QED 0.73
Compound (SMILES): CC(C)(C)/[N+]([O-])=C/c1ccccc1
InChIKey: IYSYLWYGCWTJSG-XFXZXTDPSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70276
Assay: Inhibition of RPE65 in rat RPE microsomes assessed as reduction in isomero-hydrolase activity by measuring 11-cis-retinol generation using all-trans-[3H]-retinol by HPLC analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 177.25, ALogP 2.41, HBA 1, HBD 0, PSA 26.07, QED 0.28
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3CC(c2ccccc2)c2ccccc2)cc1
InChIKey: VKGLRQAYZIPUIR-OMLVWGSCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 557.78, ALogP 8.13, HBA 3, HBD 0, PSA 26.79, QED 0.2
Compound (SMILES): CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: QTRGGBVZQYMUBP-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards human Beta-3 adrenergic receptor
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 527.64, ALogP 3.5, HBA 7, HBD 5, PSA 136.99, QED 0.2
Compound (SMILES): CC(C(=O)O)n1cc(C(=O)c2ccccc2F)c2ccccc21
InChIKey: UDGZYDIQISZUJL-UHFFFAOYSA-N
Target: Prostaglandin-H2 D-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: O09114
Assay: Concentration required to inhibit 50% activity of prostaglandin synthetase was determined in vitro in mouse brain microsomes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 311.31, ALogP 3.66, HBA 3, HBD 1, PSA 59.3, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: LNQWNAMARSQTEL-KUMHGWDASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE radioligand binding to rat opioid receptor delta 1 site from rat brain membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.65, ALogP 5.87, HBA 5, HBD 0, PSA 62.32, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N(CCc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1)C[C@H](O)COc1ccc(O[Si](C)(C)C(C)(C)C)cc1
InChIKey: PCFLXFWPFJVNJH-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards human Beta-3 adrenergic receptor
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 671.93
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1)c1ccccc1
InChIKey: QSWLIXFWXBYMEU-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards human Beta-3 adrenergic receptor
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 561.66, ALogP 4.02, HBA 7, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): CC(C)OC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: NMWBSUPOLBWSNJ-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards human Beta-3 adrenergic receptor
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 543.64, ALogP 3.72, HBA 8, HBD 5, PSA 146.22, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: OLFVBZIOYZQFHE-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards human Beta-3 adrenergic receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.59, ALogP 2.72, HBA 7, HBD 5, PSA 136.99, QED 0.24
Compound (SMILES): CC(C)c1cccc(C(C)C)c1O
InChIKey: OLBCVFGFOZPWHH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: GABA-mimetic action on Oocytes expressing human alpha-1-beta-3-gamma-2L GABA-A receptor subunits at >=100 uM
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 178.27, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): CN(C)Cc1ccc(CSCCCSCc2ccc(CN(C)C)o2)o1
InChIKey: ZYKGNFBRZVTSQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase-I
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.6, ALogP 4.55, HBA 6, HBD 0, PSA 32.76, QED 0.5
Compound (SMILES): CN(C)Cc1ccc(CSCCNC(=O)NCCSCc2ccc(CN(C)C)o2)o1
InChIKey: LJESWFKKUNDADE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase-I
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 454.66, ALogP 3.46, HBA 7, HBD 2, PSA 73.89, QED 0.42
Compound (SMILES): CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: LXOPRJUSISCNMX-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards human Beta-3 adrenergic receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 612.79, ALogP 5.25, HBA 7, HBD 6, PSA 149.02, QED 0.1
Compound (SMILES): CC(C)NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: GCDVNVPWCPMBAU-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards human Beta-3 adrenergic receptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 542.66, ALogP 3.29, HBA 7, HBD 6, PSA 149.02, QED 0.18
Compound (SMILES): CCCCCCNC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)c1
InChIKey: FOPZEEYGUUWGID-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards human Beta-3 adrenergic receptor
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 584.74, ALogP 4.47, HBA 7, HBD 6, PSA 149.02, QED 0.13
Compound (SMILES): CCCCCCN(C)C(=O)N(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: YMOLTQUYGLBVRU-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards human Beta-3 adrenergic receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 612.79, ALogP 4.83, HBA 7, HBD 4, PSA 131.44, QED 0.16
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1.[Na+]
InChIKey: IOWVCRARDPNOED-OSWQSNKQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was evaluated for inhibitory activity against HMG-CoA reductase from rat hepatocyte
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.42, ALogP 2.51, HBA 7, HBD 3, PSA 121.36, QED 0.44
Compound (SMILES): C/C=C(\NC(=O)C1CC1(C)C)C(=O)O
InChIKey: NESNNVKHFUUNGQ-DAXSKMNVSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 197.23, ALogP 1.14, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2
InChIKey: ZHYQCBCBTQWPLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.36, ALogP 2.97, HBA 6, HBD 0, PSA 58.92, QED 0.71
Compound (SMILES): Cc1nccn1-c1ccc(OCCNCC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1.O=P(O)(O)O
InChIKey: GNXHYRUEKAHDEB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: In vitro Beta-2 adrenergic receptor affinity in partially purified membrane fractions from canine lung tissue using [SH]dihydroalprenolol (4.5 nM)
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 460.56, ALogP 1.96, HBA 8, HBD 3, PSA 114.71, QED 0.35
Compound (SMILES): Cc1nccn1-c1ccc(OCCNCC(O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIKey: UMGITWPLWLKFLA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: In vitro Beta-2 adrenergic receptor affinity in partially purified membrane fractions from canine lung tissue using [SH]dihydroalprenolol (4.5 nM)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.58, ALogP 1.98, HBA 8, HBD 2, PSA 105.92, QED 0.39
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIKey: SHZKQBHERIJWAO-AATRIKPKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 2.03, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): C/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)[O-].[Na+]
InChIKey: ZAPOSLLMEZKFQS-NBYYMMLRSA-M
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against TXA2 synthase in bovine platelet microsome
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 253.3, ALogP 3.16, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): Oc1nc2cccc3c2n1CC(N(CC1CC1)CC1CC1)C3
InChIKey: CHKVHTHJMWJGNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 297.4, ALogP 2.79, HBA 4, HBD 1, PSA 41.29, QED 0.92
Compound (SMILES): CCCN(Cc1ccccc1)C1Cc2cccc3nc(O)n(c23)C1
InChIKey: OOCMBXNFNITKHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 321.42, ALogP 3.58, HBA 4, HBD 1, PSA 41.29, QED 0.78
Compound (SMILES): CCCCN(CCC)C1Cc2cccc3nc(O)n(c23)C1
InChIKey: FTRKOPFMBOWMOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 287.41, ALogP 3.18, HBA 4, HBD 1, PSA 41.29, QED 0.89
Compound (SMILES): CCCN(CCC)C1Cc2cccc3nc(SC)n(c23)C1
InChIKey: OJLGWUQOYWYYSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 303.48, ALogP 3.8, HBA 4, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1
InChIKey: ZJSUEWDIHUPPRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.34, ALogP 2.86, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): CCCN(CCC)C1Cc2cccc3ncn(c23)C1
InChIKey: XOWDSADVJRDFTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 257.38, ALogP 3.08, HBA 3, HBD 0, PSA 21.06, QED 0.82
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1
InChIKey: WZHYQHKXXRMALW-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.29, ALogP 1.92, HBA 3, HBD 2, PSA 54.12, QED 0.75
Compound (SMILES): C=CCN(CC=C)C1Cc2cccc3nc(O)n(c23)C1
InChIKey: ICPOJMTVQMOION-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 269.35, ALogP 2.34, HBA 4, HBD 1, PSA 41.29, QED 0.85
Compound (SMILES): O=C(O)c1cc2c3ccccc3nc-2c[nH]1
InChIKey: AQDZTJDUYKBYKF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  5266 nM (pChEMBL 5.2789998054504395)
Descriptors: MW 212.21, ALogP 2.37, HBA 2, HBD 2, PSA 65.98, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cccc(Cl)c5)cc4)CC3)CC2)c1N
InChIKey: VMJKUCKTXMESQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human M5 muscarinic receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 566.17, ALogP 5.62, HBA 5, HBD 1, PSA 83.71, QED 0.39
Compound (SMILES): Cc1nccc2c1[nH]c1ccccc12
InChIKey: PSFDQSOCUJVVGF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 182.23, ALogP 3.02, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): c1ccc2c(c1)[nH]c1ccncc12
InChIKey: RDMFHRSPDKWERA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 168.2, ALogP 2.72, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2n(c(=O)n3C)C1
InChIKey: VKYJURCBISNWGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for its ability to displace [3H]DPAT from 5-HT1A receptor in homogenates of bovine hippocampus
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 287.41, ALogP 2.39, HBA 4, HBD 0, PSA 30.17, QED 0.85
Compound (SMILES): CCCN(CCC)C1Cc2cccc3ccc(=O)n(c23)C1
InChIKey: TZJYXVGLMBIOAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 284.4, ALogP 3.05, HBA 3, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COC)c1
InChIKey: MNJMLQKJRCXWRC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor incubated for 2 hrs by gamma counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 579.72, ALogP 5.02, HBA 8, HBD 2, PSA 128.35, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(COCCN3C4CCC3CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)C4)cc2)cc1
InChIKey: ZPSAVXAPYCDAQV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate putamen.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 584.66, ALogP 7.86, HBA 5, HBD 0, PSA 64.84, QED 0.1
Compound (SMILES): Fc1ccc(CN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIKey: BYLRMZMKZKCWAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 from the dopamine transporter in rat caudate putamen.
Measurement: Ki = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 437.51, ALogP 6.41, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3C/C=C/c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: KSAYJCXTSFMAPM-QPJJXVBHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound is tested for displacement of [3H]pirenzepine at Metabotropic glutamate receptor 1 in Rat brain homogenate.
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.55, ALogP 6.78, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CCCN(CCC)C1Cc2cccc3ncc(=O)n(c23)C1
InChIKey: ZUNQTXSGJHYWAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 285.39, ALogP 2.44, HBA 4, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)C3
InChIKey: BYLFIXSYAHAHIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]-DPAT from 5-hydroxytryptamine 1A receptor in homogenates of bovine hippocampus.
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 272.39, ALogP 2.62, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CC)c1
InChIKey: FREUSOYKQUIGQQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor incubated for 2 hrs by gamma counting analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 549.7, ALogP 5.18, HBA 7, HBD 2, PSA 133.11, QED 0.26