lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C
InChIKey: RMDCZACTUKUROI-GLDPYIMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 431.58, ALogP 3.91, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)[nH]c2n(CC(C)C)c1=O
InChIKey: ZASWTQRANFXXQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 511.56, ALogP 2.76, HBA 9, HBD 2, PSA 128.83, QED 0.36
Compound (SMILES): CO/N=C(\COCc1cc(Cl)cc(Cl)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JFCGXHNAIMSZNV-OZMGXUMRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 610.41, ALogP 7.98, HBA 5, HBD 1, PSA 54.29, QED 0.18
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: ITZOKHKOFJOBFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.71, ALogP 8.02, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): NC/C=C/C(=O)O
InChIKey: FMKJUUQOYOHLTF-OWOJBTEDSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Partial agonist activity against homomeric rho-1 subunit GABA-C receptor expressed in Xenopus oocytes
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 101.11, ALogP -0.41, HBA 2, HBD 2, PSA 63.32, QED 0.46
Compound (SMILES): CO/N=C(\COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NDBYQHLDFKACBF-SISPBFPDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 691.5, ALogP 8.35, HBA 6, HBD 1, PSA 71.36, QED 0.1
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)[C@H](C)c4ccccc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: KRUNMPJEYMUFHP-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.54, ALogP 2.85, HBA 8, HBD 2, PSA 119.6, QED 0.42
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1
InChIKey: JKTJOHWXAHGOJM-WCYRKSIYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 465.59, ALogP 4.1, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1ccccc1OC)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SNDJRJPQSWPPJP-OZMGXUMRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 598.57, ALogP 6.23, HBA 6, HBD 1, PSA 74.6, QED 0.21
Compound (SMILES): CO/N=C(\CNC(=O)c1ccccc1OC)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: GADWPSQEDQHSLH-AWQADKOQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 584.54, ALogP 5.89, HBA 6, HBD 2, PSA 83.39, QED 0.22
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: BQVBUTSGRMTRRM-JSKGAOECSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 704.54, ALogP 8.26, HBA 5, HBD 1, PSA 65.37, QED 0.13
Compound (SMILES): CCn1ccnc1[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIKey: SPCKTJSHKWCWJB-QFIPXVFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 414.47, ALogP 4.68, HBA 5, HBD 1, PSA 90.06, QED 0.35
Compound (SMILES): Cc1sc(C)c2c1CCC=C2c1c[nH]cn1
InChIKey: RLKWQKZPCMICPS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22086
Assay: in vitro alpha-2C adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 230.34, ALogP 3.47, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: UEJRCQPXIWAFRB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 740.92, ALogP 3.63, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: RLQPQVFXNUEGBZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 726.89, ALogP 3.24, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): O=C(O)COc1ccc(OCCn2ccnc2)cc1
InChIKey: WKAWUUBZUIPPOL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat adrenal 11-beta-hydroxylase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.26, ALogP 1.43, HBA 5, HBD 1, PSA 73.58, QED 0.82
Compound (SMILES): Cc1ccc(CN2C(=O)C(C(C#N)C(=O)O)c3ccccc32)cc1
InChIKey: CBKGKRSEMOYUPU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against aldehyde reductase 1 (ALR1) from rat kidney.
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.35, ALogP 2.85, HBA 3, HBD 1, PSA 81.4, QED 0.94
Compound (SMILES): Cn1ccnc1CCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: YZGQJZATJHVGNR-YMLOERMTSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 552.64, ALogP 2.63, HBA 7, HBD 1, PSA 95.93, QED 0.41
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O
InChIKey: SIHQTWQYBHVGEP-VGIXQKKKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity against CCK-A receptor in guinea pig pancreatic membranes
Measurement: Ki = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 654.59, ALogP 6.46, HBA 5, HBD 3, PSA 120.96, QED 0.26
Compound (SMILES): O=C(O)c1cccc(OCCn2ccnc2)c1
InChIKey: UZLKYLAOAZKJTN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat adrenal 11-beta-hydroxylase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CCOC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: UZFBINGRHVFVJI-WBCKFURZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 787.96, ALogP 6.27, HBA 8, HBD 4, PSA 153.7, QED 0.09
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: GBTCDSUSVMDXPF-FAIXQHPJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 759.91, ALogP 5.84, HBA 8, HBD 4, PSA 153.7, QED 0.11
Compound (SMILES): O=C(O)C(Cc1ccccc1)c1c[nH]cn1
InChIKey: SDEFAJDBJOMGJE-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: In vitro inhibition of Carboxypeptidase A (CPA) was determined by clot lysis assay using human plasma
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 216.24, ALogP 1.82, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): CCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: ITXAAADARXPCRG-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 507.62, ALogP 3.75, HBA 8, HBD 3, PSA 130.24, QED 0.25
Compound (SMILES): N#CC(C(=O)O)C1C(=O)Nc2ccc(F)cc21
InChIKey: OBJNJNCPBZUIBA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against aldehyde reductase 1 (ALR1) from rat kidney.
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 234.19, ALogP 1.09, HBA 3, HBD 2, PSA 90.19, QED 0.8
Compound (SMILES): CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCCCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: QGNFYGRRQURMKJ-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 577.75, ALogP 5.7, HBA 8, HBD 3, PSA 130.24, QED 0.14
Compound (SMILES): CCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: IVBYDRMQIHYTLX-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 521.64, ALogP 4.14, HBA 8, HBD 3, PSA 130.24, QED 0.22
Compound (SMILES): Cc1cc(C)n(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: UUPITLNVYVCTFW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from rat liver
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.59, ALogP 6.52, HBA 4, HBD 1, PSA 46.5, QED 0.25
Compound (SMILES): N#CC(C(=O)O)C1C(=O)N(Cc2ccc(F)cc2)c2ccc(F)cc21
InChIKey: IPSRZDHLMFNRDU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against aldehyde reductase 1 (ALR1) from rat kidney.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 342.3, ALogP 2.82, HBA 3, HBD 1, PSA 81.4, QED 0.93
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc4ccccc4c3)n2)cc1
InChIKey: HCRWXYFCVVDWAC-YTTGMZPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 605.72, ALogP 5.54, HBA 8, HBD 3, PSA 130.24, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(-c4ccccn4)cc3)n2)cc1
InChIKey: SLIMEVKNMJKEMU-XIFFEERXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 632.75, ALogP 5.45, HBA 9, HBD 3, PSA 143.13, QED 0.14
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O
InChIKey: GUSIRLMAICXUKB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 516.64, ALogP 4.09, HBA 6, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): Cc1cc(C)n(CCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1
InChIKey: MTDRWJLSTNOLOR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 470.62, ALogP 6.48, HBA 5, HBD 1, PSA 64.96, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HRYITGOEDRTTLM-FRSCJGFNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 747.9, ALogP -3.52, HBA 10, HBD 11, PSA 342.33, QED 0.03
Compound (SMILES): Cn1cc[n+](COCCCc2ccccc2)c1/C=N/O.[Cl-]
InChIKey: MNAHXOPJHCWFKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 274.34, ALogP 1.73, HBA 4, HBD 1, PSA 50.63, QED 0.27
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.[Cl-].[Cl-]
InChIKey: ZIFJVJZWVSPZLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acetylcholinesterase using acetylthiocholineiodide as substrate measured up to 1 hr by Ellman method
Measurement: Kd = 21480 nM (pChEMBL 4.670000076293945)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.[Cl-].[Cl-]
InChIKey: QELSIJXWEROXOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-human AChE complex
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.31, ALogP -0.2, HBA 4, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCOC3CCCC3)n2)cc1
InChIKey: CWSRMSBFXAGITP-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 577.71, ALogP 4.3, HBA 9, HBD 3, PSA 139.47, QED 0.19
Compound (SMILES): O=C(CCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1)N1CCCC1
InChIKey: ZNVSBFVJADWRNG-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 590.71, ALogP 3.35, HBA 9, HBD 3, PSA 150.55, QED 0.2
Compound (SMILES): COc1ccc(OC)c(CCN)c1
InChIKey: WNCUVUUEJZEATP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 181.24, ALogP 1.2, HBA 3, HBD 1, PSA 44.48, QED 0.76
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: RNIPJYFZGXJSDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 5.41, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: WDFRRHNMLAWMDT-KDXMTYKHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 745.88, ALogP 5.45, HBA 8, HBD 4, PSA 153.7, QED 0.13
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CCOC(=O)NCCCNCCSCc3csc(C=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: AYOSCIGSRGQEHC-UMSFTDKQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 741.94, ALogP 4.5, HBA 11, HBD 6, PSA 189.09, QED 0.09
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCOC(=O)NCCCC(=O)NCCSCc3csc(C=C(N)N)n3)C2=O)c1
InChIKey: ORKTXEXUNGBQLE-DHUJRADRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 769.95, ALogP 4.56, HBA 11, HBD 6, PSA 206.16, QED 0.09
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OC(=O)NCCCC(=O)NCCSCc4csc(C=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: LOQFTNBNQJALJO-UMSFTDKQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 755.93, ALogP 4.55, HBA 11, HBD 6, PSA 206.16, QED 0.1
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: FCTLXWGMRSGBKF-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 639.66, ALogP 5.29, HBA 9, HBD 3, PSA 139.47, QED 0.15
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OC(=O)NCCCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: PALXQBXYYREPMI-RWYGWLOXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 773.93, ALogP 6.4, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCOC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: IJLVVMDQXVMEAV-WBCKFURZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 787.96, ALogP 6.4, HBA 8, HBD 4, PSA 153.7, QED 0.09
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: YZHTWMSZYMJRIF-RWYGWLOXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 773.93, ALogP 6.23, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: PPJODYFRWIXBIM-PCFFTZKOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 534.62, ALogP 3.86, HBA 5, HBD 1, PSA 78.11, QED 0.43
Compound (SMILES): O=C1C2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1
InChIKey: CTZWGZSINBFHFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-HT 4 receptor in rat striatum membranes using [3H]GR-113808 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 1.75, HBA 4, HBD 0, PSA 47.1, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCCC3)n2)cc1
InChIKey: LJZAWANAPKNWFU-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 589.76, ALogP 5.7, HBA 8, HBD 3, PSA 130.24, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCC3)n2)cc1
InChIKey: SQEFOEMJQGYSCJ-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 575.74, ALogP 5.31, HBA 8, HBD 3, PSA 130.24, QED 0.17
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1
InChIKey: MQTIONOODXSMIB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase (DHFR) enzyme
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 500.43, ALogP 4.4, HBA 7, HBD 2, PSA 114.14, QED 0.43
Compound (SMILES): COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)c1
InChIKey: OPZLETNOMBODDJ-MRLTYDNFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 520.63, ALogP 4.14, HBA 4, HBD 1, PSA 68.88, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: ZYGLGCDPFJSPKY-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.56, ALogP 3.11, HBA 8, HBD 3, PSA 130.24, QED 0.3
Compound (SMILES): CC1(CO)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: WTRKWLHEIVJAHM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% activity of the rabbit liver Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 350.42, ALogP 3.79, HBA 4, HBD 2, PSA 67.37, QED 0.75
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3[nH]c4ccccc4c3C(C)C)cc2)cc1OC
InChIKey: KWAAABBJIYOBAJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 550.72, ALogP 6.08, HBA 6, HBD 1, PSA 80.86, QED 0.2
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1OC
InChIKey: GCVFQRRBTCHIPK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in rat ventricular myocytes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 564.75, ALogP 6.1, HBA 7, HBD 0, PSA 70, QED 0.18
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCNC(=O)CC(=O)NCCSCc3csc(C=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: CJNQYXMLTMYGKY-UMSFTDKQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 784.93, ALogP 3.06, HBA 12, HBD 7, PSA 235.26, QED 0.05
Compound (SMILES): CC(O)CCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: HAFJMWSREDSTPG-GHZUAHJPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 551.67, ALogP 3.5, HBA 9, HBD 4, PSA 150.47, QED 0.17
Compound (SMILES): CC(=O)CCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: DKMUNYSOBFMRIL-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 549.65, ALogP 3.71, HBA 9, HBD 3, PSA 147.31, QED 0.2
Compound (SMILES): CCC(O)CCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: DNNSVECYBBMEQR-JKGBFCRXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 551.67, ALogP 3.5, HBA 9, HBD 4, PSA 150.47, QED 0.17
Compound (SMILES): CCC(=O)CCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: YJTBKMNJMMUQAK-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 549.65, ALogP 3.71, HBA 9, HBD 3, PSA 147.31, QED 0.2
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CCOC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: MYCAJPNVOBAEJS-RWYGWLOXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 773.93, ALogP 5.88, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IFKLAQQSCNILHL-QHAWAJNXSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 327.47, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
InChIKey: FJDDSMSDZHURBJ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syrian hamster brain membrane
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 358.18, ALogP 2.46, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.26, ALogP 1.55, HBA 2, HBD 3, PSA 65.12, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: FOUVTBKPJRMLPE-FMIVXFBMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.49, ALogP 5.88, HBA 2, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(COc3ccc(F)c(F)c3)no2)cc1
InChIKey: QVHQWXKVOOHROG-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 607.64, ALogP 4.66, HBA 9, HBD 3, PSA 139.47, QED 0.16
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC(C1)N2C
InChIKey: VDLFLQBJZNAEDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity as increased response to electrical stimulation in guinea pig ileum
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 324.81, ALogP 2.71, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CCN1CCC(OC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: HVHMXXAMOLMCIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity as increased response to electrical stimulation in guinea pig ileum
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: GYFQLJRMPAKHQL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% activity of the rabbit liver Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 334.42, ALogP 4.82, HBA 3, HBD 1, PSA 47.14, QED 0.75
Compound (SMILES): COc1cccc(Cc2oc3ccc(OC)cc3c2CCNC(C)=O)c1
InChIKey: GNWDMICUDNQPEK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity evaluated on [35S]GTP -gamma-S binding in Chinese hamster ovarian (CHO) cells, stably expressing human Melatonin receptor type 1A
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 353.42, ALogP 3.72, HBA 4, HBD 1, PSA 60.7, QED 0.7
Compound (SMILES): COc1ccc2oc(-c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: YZKUZJRTQSAJNG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity evaluated on [35S]GTP -gamma-S binding in Chinese hamster ovarian (CHO) cells, stably expressing human Melatonin receptor type 1A
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 309.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): CCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: IOGUTFPQVFMFNM-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 535.67, ALogP 4.53, HBA 8, HBD 3, PSA 130.24, QED 0.2
Compound (SMILES): CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: FFNWMBDISAYHDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity as increased response to electrical stimulation in guinea pig ileum
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.79, ALogP 2.43, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): Cc1ccc(CN2C(=O)C(C(C#N)C(=O)O)c3cc(F)ccc32)cc1
InChIKey: CUKXYRVTVMBQCR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against aldehyde reductase 1 (ALR1) from rat kidney.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 338.34, ALogP 2.99, HBA 3, HBD 1, PSA 81.4, QED 0.93
Compound (SMILES): CC(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: YAIOVNRRAGKGDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 198.25, ALogP 0.5, HBA 4, HBD 1, PSA 50.63, QED 0.33
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2
InChIKey: UBWZQILFMCCHFE-QWAKEFERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 344.5, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: RRGMXBQMCUKRLH-CTNGQTDRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.00029-0.001
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 359.51, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2
InChIKey: JOOGXPYATKQKBK-IAXKEJLGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.53, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChIKey: QPCDCPDFJACHGM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.35, ALogP -2.68, HBA 8, HBD 5, PSA 196.22, QED 0.18
Compound (SMILES): CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21
InChIKey: PUMYFTJOWAJIKF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity constant for Benzodiazepine receptor in rat RG-2 glioma cells
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 319.19, ALogP 3.81, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: FGXDSIINDRBSII-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.45, ALogP 5.11, HBA 4, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCCN3CCN(C(=O)CNCCCOc4cccc(CN5CCCCC5)c4)CC3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: UDDWANBKNNHWRB-DXQCBLCSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 872.08, ALogP 5.45, HBA 10, HBD 4, PSA 160.18, QED 0.1
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCN3CCN(C(=O)CNCCCOc4cccc(CN5CCCCC5)c4)CC3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: MCNFWRDFEGILPS-GWHBCOKCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 858.06, ALogP 5.06, HBA 10, HBD 4, PSA 160.18, QED 0.11
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(COc3ccc(F)cc3)no2)cc1
InChIKey: VUBVDTJIMAQHEL-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 589.65, ALogP 4.52, HBA 9, HBD 3, PSA 139.47, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc(F)c(F)c3)no2)cc1
InChIKey: OMHTUKCBMNBXBB-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 591.64, ALogP 4.67, HBA 8, HBD 3, PSA 130.24, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(Cc3ccc(F)cc3)no2)cc1
InChIKey: UTZXUJPJYMGIIJ-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 573.65, ALogP 4.53, HBA 8, HBD 3, PSA 130.24, QED 0.19
Compound (SMILES): CNC(=O)NC(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: DVYQAZHFWGJCRQ-XLTVJXRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 645.72, ALogP 3.96, HBA 9, HBD 5, PSA 171.37, QED 0.12
Compound (SMILES): NC(c1ccc(F)cc1)c1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: UZBJSCQYHBNMEV-MBMZGMDYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 588.66, ALogP 3.99, HBA 9, HBD 4, PSA 156.26, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(F)cc3)n2)cc1
InChIKey: MLCHPVHJKNLRMJ-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 573.65, ALogP 4.53, HBA 8, HBD 3, PSA 130.24, QED 0.19
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2C
InChIKey: GSMWHFKFNGUYRN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Affinity (pKi) towards human Melatonin receptor type 1A
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 246.31, ALogP 1.87, HBA 3, HBD 1, PSA 43.26, QED 0.89
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: NVUGEQAEQJTCIX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 202.26, ALogP 1.85, HBA 1, HBD 2, PSA 44.89, QED 0.78
Compound (SMILES): CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: RCYLUNPFECYGDW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 279.38, ALogP 3.66, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCCn1c(=O)c2nc(-c3cccs3)[nH]c2n(CCC)c1=O
InChIKey: PQZQXCPOCQBALR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 318.4, ALogP 2.43, HBA 6, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccn1
InChIKey: UYYLCENCUQKANA-MDZDMXLPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 209.25, ALogP 2.98, HBA 2, HBD 0, PSA 29.96, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(OC(F)(F)F)c3)n2)cc1
InChIKey: CMXGMUBAOOUNAI-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 639.66, ALogP 5.29, HBA 9, HBD 3, PSA 139.47, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cccs1
InChIKey: DDNPADUKGZMCHV-CMDGGOBGSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.29, ALogP 3.64, HBA 2, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)cc1OC
InChIKey: HNZPKXUYPCLKGI-YYKZIPJASA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5 after 24 hrs by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 550.66, ALogP 4.14, HBA 5, HBD 1, PSA 78.11, QED 0.39
Compound (SMILES): CCCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: TVOUXLLNJXDHQR-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 549.7, ALogP 4.92, HBA 8, HBD 3, PSA 130.24, QED 0.18
Compound (SMILES): CCCCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: MAOUGGYRHFVTDN-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 563.72, ALogP 5.31, HBA 8, HBD 3, PSA 130.24, QED 0.16
Compound (SMILES): CC(C)CCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: NBNRSFFDMVCNEX-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor prepared from CHO cells expressing the cloned human receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 549.7, ALogP 4.78, HBA 8, HBD 3, PSA 130.24, QED 0.19
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: VTGMQPSNHKUDSJ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Ability to inhibit [3H]nitrendipine binding to the L-type calcium channel receptor(CCR) in rat heart homogenate.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 333.41, ALogP 4.97, HBA 4, HBD 0, PSA 31.23, QED 0.62
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(n1)CCCC2
InChIKey: AWZMTWHHQXOWQR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.51, ALogP 4.95, HBA 5, HBD 1, PSA 76.58, QED 0.49
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCNC(=O)CC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: PUMYZJXXNPHQSD-WBCKFURZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 816.96, ALogP 4.95, HBA 9, HBD 5, PSA 182.8, QED 0.07
Compound (SMILES): Cn1cc[n+](COCc2cccc3ccccc23)c1/C=N/O.[Cl-]
InChIKey: QGGXNMYRWYGBRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 296.35, ALogP 2.45, HBA 4, HBD 1, PSA 50.63, QED 0.34