lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2
InChIKey: WRDHMBQYKIVESY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 365.47, ALogP 4.33, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1O.Cl
InChIKey: DCVLUUMDTJWVGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 503.07, ALogP 4.56, HBA 7, HBD 2, PSA 77.93, QED 0.42
Compound (SMILES): Cc1ccc(NCNC(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: RHLSMJCPCYCXIX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 445.52, ALogP 2.64, HBA 5, HBD 6, PSA 140.33, QED 0.13
Compound (SMILES): CC1(C)CCCN(CCCc2cccc3cc(O)ccc23)C1.Cl
InChIKey: STBVBFVCILQFRW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 297.44, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Cc1ccccc1CCNn1ccc(C)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O.Cl
InChIKey: WTMSOYSEZFBWNU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 431.54, ALogP 2.39, HBA 5, HBD 4, PSA 113, QED 0.31
Compound (SMILES): CC(C)(/C=C/C(=O)O)CCCCn1ccnc1.Cl
InChIKey: LAZFIINNDOJNHQ-GZOLSCHFSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 236.31, ALogP 2.72, HBA 3, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl
InChIKey: LHGCUUBDLORLRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 450.65, ALogP 4.93, HBA 5, HBD 1, PSA 48.47, QED 0.52
Compound (SMILES): COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIKey: MZZIQLWDUJCSPY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 of guinea pig lung
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 546.58, ALogP 4.66, HBA 9, HBD 2, PSA 119.59, QED 0.3
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.Cl
InChIKey: KASDHIMJWAXGEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 451.6, ALogP 3.59, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): Cc1cc2c(N3CCN(CCCCN4C(=O)SC5(CCCC5)C4=O)CC3)nccc2o1.Cl
InChIKey: STWNDEPTLWUSBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 442.59, ALogP 4.05, HBA 7, HBD 0, PSA 69.89, QED 0.63
Compound (SMILES): Cl.O=C(O)/C(Br)=C/c1ccc(Cc2cccnc2)cc1
InChIKey: RKRMAGVSTMCKAR-WQRRWHLMSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.17, ALogP 3.49, HBA 2, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): Cl.Nc1ccc(Cl)cc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FTYCAQOHLFJNKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444, ALogP 3.86, HBA 6, HBD 2, PSA 74.49, QED 0.43
Compound (SMILES): CCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OCC.Cl
InChIKey: FGOKXANRQGVLTL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of guinea pig cardiac ventricle Phosphodiesterase 2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 574.64, ALogP 5.44, HBA 9, HBD 2, PSA 119.59, QED 0.23
Compound (SMILES): Br.NC1=NCC(c2ccccc2)N1c1ccccc1
InChIKey: BLXINYQHBZFDJP-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 237.31, ALogP 2.56, HBA 3, HBD 1, PSA 41.62, QED 0.87
Compound (SMILES): Cl.Nc1cc(C(F)(F)F)ccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: RVQDYSOYTMLEEA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 477.56, ALogP 4.23, HBA 6, HBD 2, PSA 74.49, QED 0.39
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3nccc4sccc34)CC2)C(=O)C1.Cl
InChIKey: LKONUDUCJRIXER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 414.58, ALogP 3.37, HBA 6, HBD 0, PSA 56.75, QED 0.54
Compound (SMILES): COC(=O)[C@@H](c1ccc(C(C)(C)C)cc1)[C@@H]1CCCCN1.Cl
InChIKey: XJTCHJFMGUZPDQ-MOGJOVFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 289.42, ALogP 3.38, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CC(C)(Sc1ccc(Cn2ccnc2)cc1)C(=O)O.Cl
InChIKey: KGRQVCKJLWLSNE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 276.36, ALogP 2.89, HBA 4, HBD 1, PSA 55.12, QED 0.85
Compound (SMILES): CC1CC(=O)N(CCCCN2CCN(c3nccc4sccc34)CC2)C(=O)C1.Cl
InChIKey: NBUGNKHCTJWHAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 400.55, ALogP 2.98, HBA 6, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cl.O=C(O)CCCCCCc1ccncc1
InChIKey: SDTHCYZXFSTHHI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 207.27, ALogP 2.66, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): CC(C)(COc1ccc(-n2ccnc2)cc1)NCC(O)COc1ccc(NS(C)(=O)=O)cc1.Cl.Cl
InChIKey: FJIAZEDOOJDHOD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro Beta-1 adrenergic receptor affinity in partially purified membrane fractions from canine cardiac tissue using [SH]dihydroalprenolol (4.5 nM)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 474.58, ALogP 2.43, HBA 8, HBD 3, PSA 114.71, QED 0.37
Compound (SMILES): COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5ccccn5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIKey: OTWPJTMCVJMUIH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 of guinea pig lung
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.58, ALogP 4.66, HBA 9, HBD 2, PSA 119.59, QED 0.3
Compound (SMILES): CN1CCc2cccc(Cl)c2CC1.Cl
InChIKey: JKQKVNMNAIFCFS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.69, ALogP 2.37, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): C#CCOC(=O)C1CCC(N)=NC1.Cl
InChIKey: ULLUJDHCDARZJN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ3
Assay: Tested against Muscarinic acetylcholine receptor M3 expressed in A9 L cell line
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 180.21, ALogP -0.07, HBA 4, HBD 1, PSA 64.68, QED 0.48
Compound (SMILES): Cl.O=C(O)CCCCCc1cccnc1
InChIKey: FIWANLOYUBGUGO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 193.25, ALogP 2.27, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): C=C(CCCCCCn1ccnc1)C(=O)O.Cl
InChIKey: BTPNWRHEXUISDD-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 222.29, ALogP 2.47, HBA 3, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): Cl.Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JIXSZMNUVFYKHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 409.56, ALogP 3.21, HBA 6, HBD 2, PSA 74.49, QED 0.46
Compound (SMILES): CN(C)CCC(=O)c1cccc([N+](=O)[O-])c1.Cl
InChIKey: ZFRBPOZPCGDGOU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of TR by DTNB-coupled assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 222.24, ALogP 1.73, HBA 4, HBD 0, PSA 63.45, QED 0.43
Compound (SMILES): CC/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)O.Cl
InChIKey: VWHWHPSDCLHAQY-YFMOEUEHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 267.33, ALogP 3.55, HBA 2, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.Cl
InChIKey: XCKKIKBIPZJUET-VYKNHSEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CC(Cc1ccc(Cc2cccnc2)cc1)C(=O)O.Cl
InChIKey: BRWXGOIDODVRGL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 255.32, ALogP 2.94, HBA 2, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): Cc1cc(N2CCCCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl
InChIKey: DWHAMPYHNLHWKD-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 737.69, ALogP 7.86, HBA 7, HBD 2, PSA 116.76, QED 0.13
Compound (SMILES): COC(=O)[C@@H](c1cccc(F)c1)[C@@H]1CCCCN1.Cl
InChIKey: FZJKDWFVIATKCV-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 251.3, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Cl.O=C(O)CCCc1ccc(-n2ccnc2)cc1
InChIKey: WSSWHBPCVSLTTA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 230.27, ALogP 2.28, HBA 3, HBD 1, PSA 55.12, QED 0.86
Compound (SMILES): COc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl
InChIKey: RDJLUBNFHWKGID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): Cl.O=C(O)/C=C/c1ccc(Cc2cccnc2)cc1
InChIKey: IYPVKRUBFRHIQA-USRGLUTNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 239.27, ALogP 2.77, HBA 2, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): Cl.O=C(O)CCCCCCn1ccnc1
InChIKey: VYDYFBLSMOGONY-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 196.25, ALogP 1.92, HBA 3, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): Cl.O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1
InChIKey: UMDSDOBHGZBURX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.63, ALogP 4.21, HBA 7, HBD 0, PSA 56.75, QED 0.62
Compound (SMILES): Cl.Nc1c(F)cccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: HUURBPZBVDKPRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.55, ALogP 3.35, HBA 6, HBD 2, PSA 74.49, QED 0.45
Compound (SMILES): Cl.O=C(O)c1ccc(OCCn2ccnc2)cc1
InChIKey: PVKDFUXBDJPRGU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): COC(=O)[C@@H](c1ccc(Br)cc1)[C@@H]1CCCCN1.Cl
InChIKey: KOYNXQKTYHUBOJ-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 312.21, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1cc2c(N3CCN(CCCC(O)c4ccc(F)cc4)CC3)nccc2o1.Cl
InChIKey: ACVXDDWWINLPPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind at serotonin 5-hydroxytryptamine 1A receptors of rat hippocampus by displacing [3H]8-OH-DPAT
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 383.47, ALogP 3.91, HBA 5, HBD 1, PSA 52.74, QED 0.7
Compound (SMILES): CC(=O)CCCCCCCn1ccnc1.Cl
InChIKey: SOYJHYJQIZWLIZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 208.3, ALogP 2.81, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): COC(=O)[C@@H](c1ccc(OC)cc1)[C@@H]1CCCCN1.Cl
InChIKey: DMATXOBUUXRKEV-IODNYQNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 263.34, ALogP 2.09, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): Cl.Nc1cccc(F)c1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: BITYNZLAYFEBNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.55, ALogP 3.35, HBA 6, HBD 2, PSA 74.49, QED 0.45
Compound (SMILES): COC(=O)[C@@H](c1cccc(C)c1)[C@@H]1CCCCN1.Cl
InChIKey: NCDOKRVEOWVXTE-IODNYQNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 247.34, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(Oc1ccc(Cn2ccnc2)cc1)C(=O)O.Cl
InChIKey: YAWZRWWQHNNDLL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 246.27, ALogP 1.78, HBA 4, HBD 1, PSA 64.35, QED 0.87
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1.Cl
InChIKey: TUCDGUSGNUPEBM-GJFSDDNBSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.61, ALogP 3.44, HBA 3, HBD 3, PSA 91.22, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)C1Cc2ccccc2CN1C(=O)c1c[nH]cn1)C(=O)c1nnc(C(C)(C)C)o1.Cl
InChIKey: GMIAMEUNCTVRSI-DSJAQNLYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.55, ALogP 2.68, HBA 7, HBD 2, PSA 134.08, QED 0.52
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: RLZPDHZJESDKIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 462.54, ALogP 4.65, HBA 5, HBD 1, PSA 48.47, QED 0.52
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1.Cl
InChIKey: ARWPDHKDEREYEE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccc(Cl)cc1.Cl
InChIKey: WVKCPLKPEHZAGR-KPVRICSOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 306.84, ALogP 3.48, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1.Cl
InChIKey: PKDDDWNXRLUELK-GNAFDRTKSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.6, ALogP 2.93, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): Cl.c1ccc(Cn2cc(CCC3CCNCC3)c3ccccc32)cc1
InChIKey: YZMQXPMPGACABB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 318.46, ALogP 4.62, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): CNc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.Cl
InChIKey: YATDHJNZLCWATO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 423.59, ALogP 3.67, HBA 6, HBD 2, PSA 60.5, QED 0.54
Compound (SMILES): Cl.O=C(O)c1ccc(CCCn2ccnc2)cc1
InChIKey: UDRAFWXLNRZRLS-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 230.27, ALogP 2.21, HBA 3, HBD 1, PSA 55.12, QED 0.86
Compound (SMILES): COC(=O)[C@@H](c1ccccc1Br)C1CCCCN1.Cl
InChIKey: XONAEQUGFPRZFU-ZEDZUCNESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 312.21, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cl.O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3ccsc23)CC1
InChIKey: AHIAIYTWKBLRGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 444.63, ALogP 4.21, HBA 7, HBD 0, PSA 56.75, QED 0.62
Compound (SMILES): Cl.Cn1ccc2c(N3CCN(CCCCN4C(=O)CC(C)(C)CC4=O)CC3)nccc21
InChIKey: YQQBYZNQJZAYRT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind at Dopamine receptor D2 of rat corpus striatum by displacing [3H]spiperone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.55, ALogP 2.65, HBA 6, HBD 0, PSA 61.68, QED 0.54
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.Cl
InChIKey: CPXDFDSKDDIADQ-DMLYUBSXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): Cl.O=C(O)CCCCCn1ccnc1
InChIKey: NRMPUDJDEIKDBX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 182.22, ALogP 1.53, HBA 3, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): Cl.O=C(O)CCCCC#CCn1ccnc1
InChIKey: LWRBKSMXISEBQK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 206.24, ALogP 1.53, HBA 3, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): Br.CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: BATPBOZTBNNDLN-PFEQFJNWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro Inhibitory activity tested at 5-hydroxytryptamine 1A receptor binding site in rat
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cl.O=C(O)COc1ccccc1Cn1ccnc1
InChIKey: ZMZVBNOHPYCWLN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 232.24, ALogP 1.39, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl
InChIKey: IYBQHJMYDGVZRY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 234.34, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cl.O=C(O)/C=C/C=C/CCCn1ccnc1
InChIKey: XLFMOQRHNVBIKK-VVJMJHFFSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human thromboxane synthetase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 206.24, ALogP 1.86, HBA 3, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): Cl.Nc1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1
InChIKey: QHCRHTJGOVECAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.56, ALogP 3.21, HBA 6, HBD 2, PSA 74.49, QED 0.46
Compound (SMILES): Cl.Nc1ccc([N+](=O)[O-])cc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: SRWOWPGAVCTWTM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.56, ALogP 3.12, HBA 8, HBD 2, PSA 117.63, QED 0.23
Compound (SMILES): COC(=O)C1CN=CNC1.Cl
InChIKey: CABORNMPUYGHNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity (high) of [3H](R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the absence of 300 uM GTP-gamma-S
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 142.16, ALogP -0.59, HBA 4, HBD 1, PSA 50.69, QED 0.5
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)Cc1ccc(Br)cc1.Cl
InChIKey: YOLWMFRTTKVYQR-KUGOCAJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against Opioid receptor mu 1 of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 365.32, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CN1C[C@@H]2Cn3c(c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc43)C[C@H]2C1.Cl
InChIKey: VAPUWJSPUKOQCG-MCJVGQIASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05696
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 450.54, ALogP 3.43, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)c1
InChIKey: UFMVGWHNIOFXFG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 406.49, ALogP 4.39, HBA 6, HBD 0, PSA 75.65, QED 0.31
Compound (SMILES): Br.C/N=C(\NC)SCCc1c[nH]cn1
InChIKey: SFNVNNLRHHTGNL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: The compound was evaluated for antagonistic effect on release of [3H]histamine from rat brain cortical slices with L-[3H]histidine at 0.3 uM
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 198.29, ALogP 0.89, HBA 3, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1.Cl
InChIKey: BMJXSICDMCAUOP-WPDLWGESSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 417.55, ALogP 5, HBA 5, HBD 0, PSA 41.74, QED 0.46
Compound (SMILES): COC(=O)[C@@H](c1ccccc1Cl)C1CCCCN1.Cl
InChIKey: DVEWKRYAJZPASK-ZEDZUCNESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cl.Fc1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1
InChIKey: SGSGJMXCDBEXCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 1461 nM (pChEMBL 5.829999923706055)
Descriptors: MW 469.6, ALogP 6.21, HBA 4, HBD 0, PSA 32.51, QED 0.27
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIKey: DJZRNJPOZHXUQP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 411.57, ALogP 4.95, HBA 6, HBD 0, PSA 41.74, QED 0.47
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1.Cl
InChIKey: FZIWVQMHLNDEGI-GJFSDDNBSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.62, ALogP 3.74, HBA 3, HBD 2, PSA 75.43, QED 0.68
Compound (SMILES): CSC(=N)NCCCc1c[nH]cn1.I.I
InChIKey: KCSCNMXZMBRILM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 198.29, ALogP 1.23, HBA 3, HBD 3, PSA 64.56, QED 0.39
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NS(=O)(=O)N1CCN(C)CC1.Cl
InChIKey: NHYLSKQRLVVSJK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.51, ALogP 2.51, HBA 5, HBD 1, PSA 78.95, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4OC)CC3)on2)cc1OC.Cl
InChIKey: UJKKVMAAVAKSMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 451.57, ALogP 4.51, HBA 7, HBD 0, PSA 60.2, QED 0.42
Compound (SMILES): C/N=C(\N)NCCCc1nccs1.I
InChIKey: WDMVGQJXEGORCD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 198.29, ALogP 0.61, HBA 3, HBD 2, PSA 63.3, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(-c3cccc([N+](=O)[O-])c3)no2)CC1.Cl
InChIKey: BZEBYZHJUBJXBK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 436.51, ALogP 4.4, HBA 7, HBD 0, PSA 84.88, QED 0.28
Compound (SMILES): Cl.c1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1
InChIKey: KNWGEWQPVLLLDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 451.61, ALogP 6.07, HBA 4, HBD 0, PSA 32.51, QED 0.29
Compound (SMILES): COC(=O)[C@@H](c1ccc(I)cc1)[C@@H]1CCCCN1.Cl
InChIKey: BUPHJDSQALFZNU-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.21, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): COC(=O)[C@@H](c1ccccc1Cl)[C@@H]1CCCCN1.Cl
InChIKey: DVEWKRYAJZPASK-QNTKWALQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using rat striatal tissue
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCc2cc(-c3cccc([N+](=O)[O-])c3)no2)CC1.Cl
InChIKey: WSQAMBMBNVZRNJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 450.54, ALogP 4.79, HBA 7, HBD 0, PSA 84.88, QED 0.25
Compound (SMILES): Cl.c1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1
InChIKey: BNTMSUGRWBICCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 3366 nM (pChEMBL 5.46999979019165)
Descriptors: MW 361.49, ALogP 4.49, HBA 4, HBD 0, PSA 32.51, QED 0.58
Compound (SMILES): Cl.NCC(CC(=O)O)c1ccc(Cl)cc1Cl
InChIKey: HODDRLXDVNIATC-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 248.11, ALogP 2.51, HBA 2, HBD 2, PSA 63.32, QED 0.86
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCc2cc(-c3ccc(OC)c(OC)c3)no2)CC1.Cl
InChIKey: CMJPGSUXCUIISZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.59, ALogP 4.9, HBA 7, HBD 0, PSA 60.2, QED 0.37
Compound (SMILES): Cl.Fc1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1
InChIKey: PVCUJAINQRZLFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.48, ALogP 4.63, HBA 4, HBD 0, PSA 32.51, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1OC.Cl
InChIKey: KBCQIYHAPYADEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 3388 nM (pChEMBL 5.46999979019165)
Descriptors: MW 421.54, ALogP 4.5, HBA 6, HBD 0, PSA 50.97, QED 0.47
Compound (SMILES): CCCN(CCC)[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIKey: YKPQGGAZZZYERD-PBCQUBLHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=174-224
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 265.37, ALogP 3.81, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCCN.Cl
InChIKey: KXOGVSFWOKHFIS-NYTZCTPBSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 557.78, ALogP 1.64, HBA 8, HBD 6, PSA 185.87, QED 0.08
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OC/C=C/c1ccccc1.Cl
InChIKey: ZHMKPTGRIKGPRH-QMYLFNFMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 405.49, ALogP 3.95, HBA 5, HBD 0, PSA 55.84, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](C)NCC2.Cl
InChIKey: UJXLTDHDLUBZBL-DDWIOCJRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 207.27, ALogP 1.91, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): Cl.O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2ncccc12
InChIKey: PSGYXSGMNXPMOT-MKSHZDIXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 696.63, ALogP 5.59, HBA 6, HBD 4, PSA 157.8, QED 0.19
Compound (SMILES): CCCN(CCC)C1CC1c1cccc2ccsc12.Cl
InChIKey: OBYBIFGCASBSHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 273.44, ALogP 4.88, HBA 2, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCN.Cl
InChIKey: NOPKMIWRYDJGKX-SGIIKHNDSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 529.72, ALogP 0.86, HBA 8, HBD 6, PSA 185.87, QED 0.09
Compound (SMILES): Cl.NCC1(CC(=O)O)CCCc2ccccc21
InChIKey: OVNQLHFXVXTWFT-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.28, ALogP 1.69, HBA 2, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccc(NC(=O)CBr)cc1.Cl
InChIKey: LJCMLFUVNIMTAK-IFQDXWGZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 529.43, ALogP 3.81, HBA 6, HBD 1, PSA 84.94, QED 0.41
Compound (SMILES): CCOC(=O)CCC(=O)Nc1ccc(CCOC(=O)C2C3CC[C@H](C[C@@H]2OC(=O)c2ccccc2)N3C)cc1.Cl
InChIKey: JMGGIWLJCCPKQT-CUYFUTIQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 536.63, ALogP 3.76, HBA 8, HBD 1, PSA 111.24, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4C)CC3)on2)cc1OC.Cl
InChIKey: LKVMYIFAQHFWLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.57, ALogP 4.81, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(C(=N)N)C1O.Cl
InChIKey: WULUWDXPFLMTFK-BFJZJBFFSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human Coagulation factor VII
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 444.54, ALogP -0.48, HBA 5, HBD 5, PSA 151.85, QED 0.3
Compound (SMILES): C/N=C(\N)NCCSCc1c[nH]cn1.Cl.Cl
InChIKey: IVJCGJWPWPRMRT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 213.31, ALogP 0.18, HBA 3, HBD 3, PSA 79.09, QED 0.37
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1CCCCC1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O.Cl
InChIKey: XCHDSFDJBASMSH-PURBPPSFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Compound was evaluated for the binding affinity towards Endothelin A receptor in porcine aortic membranes
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 589.74, ALogP 3.86, HBA 5, HBD 4, PSA 144.49, QED 0.24
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccc(N=[N+]=[N-])cc1.Cl
InChIKey: VVLZBMYAQQLSSW-CBORBJEHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 434.5, ALogP 4.42, HBA 6, HBD 0, PSA 104.6, QED 0.28
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)Oc1ccccc1.Cl
InChIKey: MFBZTEMTJAVASE-DEIXACMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 365.43, ALogP 3.3, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CCCN(CCC)C1CC1c1cc(F)ccc1O.Cl
InChIKey: AEXJVJBZDNXZKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=78-140
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 251.34, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C/N=C(\N)NCCCc1c[nH]cn1.I
InChIKey: KOCGIZJWADKTLZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity against H2 receptor in guinea pig.
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 181.24, ALogP -0.12, HBA 2, HBD 3, PSA 79.09, QED 0.34
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCN(C)C.Cl
InChIKey: IIJIWHKDAFPJFQ-NAGNLMCHSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 571.8, ALogP 1.85, HBA 8, HBD 5, PSA 163.09, QED 0.09
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCN.Cl
InChIKey: HSGVSKFMSLMNBU-OCIDDWSYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 515.7, ALogP 0.47, HBA 8, HBD 6, PSA 185.87, QED 0.09
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccc(N)cc1.Cl
InChIKey: VRRDMWRFRHFRKJ-CBORBJEHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.5, ALogP 3.06, HBA 6, HBD 1, PSA 81.86, QED 0.58
Compound (SMILES): CCCN(CCC)C1CC1c1ccccc1.Cl
InChIKey: UENPHHSJWOAIHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]-8-OH-DPAT as radioligand; range=21-28
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 217.36, ALogP 3.66, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CO[C@H]1C[C@H](N(C)C(=O)Cc2cccc3sccc23)[C@@H](N2CCCC2)C[C@H]1OC.Cl
InChIKey: KBYOUQLOQCNWNE-BEDAOZLISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.59, ALogP 3.56, HBA 5, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): Cl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)Cc2ccccc21
InChIKey: LYYPWASZNFYNPC-QJHJCNPRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 382.42, ALogP 1.7, HBA 4, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCCC[C@H]1N1CCCC1.Cl
InChIKey: NSNUHLLOJSAFFU-GZJHNZOKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards Opioid receptor kappa 1 was determined
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.56, ALogP 4.7, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIKey: CMEYURXQZDMCTC-FNXZNAJJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 659.37, ALogP 5.44, HBA 6, HBD 2, PSA 105.04, QED 0.23