lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccccc1Cn1nnc2ccccc21
InChIKey: CFXOATFGYAMSIQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.25, ALogP 2.19, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): NC(=O)c1nn[nH]c1Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: GKUQTHCPAQYZRC-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 282.65, ALogP 1.21, HBA 6, HBD 3, PSA 139.83, QED 0.57
Compound (SMILES): CCCNC(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
InChIKey: MZEOZHLMYVJVFI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 365.26, ALogP 4.01, HBA 4, HBD 2, PSA 58.95, QED 0.86
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(C(N)=O)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: WOESTKMBLIBAII-SZPZYZBQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 526.69, ALogP 3.75, HBA 6, HBD 3, PSA 103.59, QED 0.43
Compound (SMILES): CC(C)c1cc(Nc2ccc(C#N)c(Cl)c2)ncc1C(=O)NCC1CCOCC1
InChIKey: GRYNLFCOZHYEPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in yeast cells assessed as degradation of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 412.92, ALogP 4.63, HBA 5, HBD 2, PSA 87.04, QED 0.72
Compound (SMILES): COc1ccc(Nc2[nH]nnc2C(N)=O)c([N+](=O)[O-])c1
InChIKey: KNWPDZKCCUBWTA-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.23, ALogP 0.56, HBA 7, HBD 3, PSA 149.06, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: LQMPUTZMJVIQMU-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 261.71, ALogP 3.61, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1ccccc1F
InChIKey: UIHRLPQOXLQJNP-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 265.67, ALogP 3.44, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1nccs1
InChIKey: YVSABBNXPUQSQQ-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 268.73, ALogP 3.06, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(Nc1ccccn1)c1cc(Cl)ccc1O
InChIKey: JAFNHZDBCVSXTO-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 248.67, ALogP 2.69, HBA 3, HBD 2, PSA 62.22, QED 0.86
Compound (SMILES): NC(=O)c1nn[nH]c1-n1nnc2cc(C(F)(F)F)ccc21
InChIKey: RSMJAAVIUGKUFB-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 297.2, ALogP 0.66, HBA 6, HBD 2, PSA 115.37, QED 0.72
Compound (SMILES): CC(C)COc1ccc(NC(=O)C(=O)O)cc1Cl
InChIKey: NETQNUGVCGOOHI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 271.7, ALogP 2.4, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CC(C)COc1ccc(NC(=O)Nc2ccncc2)cc1[N+](=O)[O-]
InChIKey: HSRYSNRDTDBADD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 330.34, ALogP 3.67, HBA 5, HBD 2, PSA 106.39, QED 0.62
Compound (SMILES): CC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-]
InChIKey: GJUQULNTUDILRT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 339.36, ALogP 3.48, HBA 6, HBD 1, PSA 106.83, QED 0.54
Compound (SMILES): CC(C)COc1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1[N+](=O)[O-]
InChIKey: DQTYJPRWYKJSEO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 339.36, ALogP 3.48, HBA 6, HBD 1, PSA 106.83, QED 0.54
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(OCC(C)C)c(C#N)c3)n[nH]2)ccn1
InChIKey: UDOYYHXXBQEVAJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 333.4, ALogP 3.75, HBA 5, HBD 1, PSA 87.48, QED 0.77
Compound (SMILES): CCOC(=O)c1cc(-c2nc(-c3ccnc(C)c3)n[nH]2)ccc1OCC(C)C
InChIKey: OJEOZWFDBFCDSG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.45, ALogP 4.05, HBA 6, HBD 1, PSA 89.99, QED 0.62
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccc(O)c(C#N)c3)n2)ccn1
InChIKey: CWQCHYYZXDLHDT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 277.29, ALogP 2.42, HBA 5, HBD 2, PSA 98.48, QED 0.75
Compound (SMILES): COCCOCCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N
InChIKey: XZGPWOPYSAJTIB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.42, ALogP 2.76, HBA 7, HBD 1, PSA 105.94, QED 0.57
Compound (SMILES): CCCCOCCOCCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N
InChIKey: SHHGIDGANXEHNK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 421.5, ALogP 3.93, HBA 7, HBD 1, PSA 105.94, QED 0.44
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccc(OCCOCCOCCCl)c(C#N)c3)n2)ccn1
InChIKey: UUDPYLGOWACYPG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.89, ALogP 3.36, HBA 7, HBD 1, PSA 105.94, QED 0.37
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccc(OCC4COC(C)(C)O4)c(C#N)c3)n2)ccn1
InChIKey: FCMPZTIURZMRLQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.43, ALogP 3.24, HBA 7, HBD 1, PSA 105.94, QED 0.71
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(C(N)=O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ASEDTRKYKLTHTA-BOUXLOLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human μ opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 μM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.46, ALogP 3.28, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): O=C(O)CCNC(=O)CN(CCOc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: PTXPSQOEAUMHFJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]desArg from human B1 in human WI 38 cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 509.8, ALogP 3.31, HBA 5, HBD 2, PSA 113.01, QED 0.48
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2C[C@H]1CCCO1
InChIKey: OWRBBFHZDDJXIW-GNYRAKODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO form mu opioid receptor in guinea pig brain
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 328.46, ALogP 2.49, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): CC1C2C(=O)c3ccc(C(N)=O)cc3C1(C)CCN2CC1CC1
InChIKey: UZBPHRWPBOWFLU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO form mu opioid receptor in guinea pig brain
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 312.41, ALogP 2.36, HBA 3, HBD 1, PSA 63.4, QED 0.93
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C1(C2)OCCO1
InChIKey: PDYTZVLHJHZVEC-UZLBHIALSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.56, ALogP 3.12, HBA 6, HBD 0, PSA 71.97, QED 0.65
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JLVNEHKORQFVQJ-SBCNTATESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration was determined against Opioid receptor mu 1 using [3H]- DAMGO radioligand
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 343.42, ALogP 1.32, HBA 5, HBD 3, PSA 73.16, QED 0.76
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YQOPEESTHCLTGK-MXUFIIGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 370.45, ALogP 0.71, HBA 5, HBD 3, PSA 96.02, QED 0.73
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIKey: PEUFWNJXEBOKMU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent labelled Dexamethasone from glucocorticoid receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.44, ALogP 3.06, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: PNSGSIISNKYAEX-XUTBCECSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human cloned kappa opioid receptor expressed in CHO cells assessed as inhibition of U50488-induced [35S]GTPgammaS binding
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 494.68, ALogP 3.81, HBA 5, HBD 2, PSA 85.02, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1C4NC5C(C[C@@]6(O)[C@H]7Cc8ccc(C(N)=O)c9c8[C@@]6(CCN7CC6CC6)[C@H]5O9)C4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JVDIYRCPKNTHHT-XZJIIBJCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 719.88, ALogP 1.51, HBA 9, HBD 5, PSA 163.61, QED 0.3
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(C(N)=O)c1
InChIKey: HMYGNTXDYGVULQ-ZBFHGGJFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 276.38, ALogP 1.72, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): Cc1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: QLOIMSICMGUPBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 556.28, ALogP 8.59, HBA 5, HBD 0, PSA 56.74, QED 0.22
Compound (SMILES): Cc1cc(C(=O)N(C)c2ccccc2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIKey: NOGQTOFLBRZTMI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.54, ALogP 4.66, HBA 4, HBD 0, PSA 58.44, QED 0.45
Compound (SMILES): Cc1cc(C(=O)N(C)c2ccc(F)cc2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIKey: DRFJVMVOQRNXTR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 468.53, ALogP 4.79, HBA 4, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: GONZRFSQWYMFFJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.57, ALogP 5.63, HBA 5, HBD 2, PSA 88.26, QED 0.29
Compound (SMILES): Cc1cc(C(=O)N(c2ccccc2)C2CCCCC2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIKey: AYRPCROHAVCMHQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 518.66, ALogP 6.36, HBA 4, HBD 0, PSA 58.44, QED 0.31
Compound (SMILES): Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIKey: GTQPMXUXXJDUHK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 512.61, ALogP 6.36, HBA 4, HBD 0, PSA 58.44, QED 0.28
Compound (SMILES): Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO
InChIKey: LHFGEYLRYXCOMA-LJAQVGFWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 542.64, ALogP 5.72, HBA 5, HBD 1, PSA 78.67, QED 0.3
Compound (SMILES): Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN
InChIKey: WXEKNTLHAOLXLP-LJAQVGFWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 541.66, ALogP 5.69, HBA 5, HBD 1, PSA 84.46, QED 0.3
Compound (SMILES): COC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIKey: AVAAPAOVVKDHIA-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 556.67, ALogP 6.37, HBA 5, HBD 0, PSA 67.67, QED 0.23
Compound (SMILES): CC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIKey: FPIRBGHECAJMHS-HKBQPEDESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 583.69, ALogP 5.86, HBA 5, HBD 1, PSA 87.54, QED 0.26
Compound (SMILES): Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CNS(C)(=O)=O
InChIKey: MRLAQJMSBFEFSW-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 619.75, ALogP 5.28, HBA 6, HBD 1, PSA 104.61, QED 0.25
Compound (SMILES): CCOC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIKey: ZXTIICGPERGQGI-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 584.68, ALogP 6.29, HBA 6, HBD 0, PSA 84.74, QED 0.21
Compound (SMILES): COC(=O)C[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIKey: CUIQYYXLEMZWRC-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 584.68, ALogP 6.29, HBA 6, HBD 0, PSA 84.74, QED 0.21
Compound (SMILES): Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN(C)C
InChIKey: KIRNMAGSVAWHCO-HKBQPEDESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 569.71, ALogP 6.29, HBA 5, HBD 0, PSA 61.68, QED 0.23
Compound (SMILES): CNC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIKey: SMWBVXOIQBMPKQ-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 555.68, ALogP 5.95, HBA 5, HBD 1, PSA 70.47, QED 0.27
Compound (SMILES): COc1ccccc1S(=O)(=O)c1c[nH]c2cccc(OCC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)c12
InChIKey: KIVQBKIURIQDPH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 575.47, ALogP 4.26, HBA 8, HBD 2, PSA 131.63, QED 0.32
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccccc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: FMDKBLIVRUNPCH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 472.63, ALogP 5.42, HBA 4, HBD 0, PSA 58.44, QED 0.42
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIKey: CAKOCBPHBFPMRS-DEOSSOPVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 537.1, ALogP 5.44, HBA 5, HBD 1, PSA 78.67, QED 0.37
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(N)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
InChIKey: LYJGXWXIUMTCJM-DEOSSOPVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 551.14, ALogP 4.98, HBA 6, HBD 2, PSA 110.48, QED 0.35
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
InChIKey: ZVGFUPSZBYCCIH-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 685.27, ALogP 6.42, HBA 7, HBD 2, PSA 122.79, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NCc3ccncc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
InChIKey: ILULISUBRXTBNT-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 642.25, ALogP 6.41, HBA 7, HBD 2, PSA 109.38, QED 0.17
Compound (SMILES): CNC(=O)OCCC(C)N(C)C
InChIKey: VEDPMPOSMIIBBR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 174.24, ALogP 0.68, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1ccncc1
InChIKey: TWGCEOBLAMDJHZ-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 248.67, ALogP 2.69, HBA 3, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): NC(=O)c1nn[nH]c1-n1nnc2cc(Cl)ccc21
InChIKey: UQWFIMYUJQBAEL-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 263.65, ALogP 0.29, HBA 6, HBD 2, PSA 115.37, QED 0.69
Compound (SMILES): NC(=O)c1nn[nH]c1-n1c(=O)[nH]c2cc(-c3ccccc3)ccc21
InChIKey: KEAIYNFTQKZNHO-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 320.31, ALogP 1.2, HBA 5, HBD 3, PSA 122.45, QED 0.52
Compound (SMILES): NC(=O)c1nn[nH]c1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MHUXZNRUQSVACI-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.23, ALogP 1.57, HBA 4, HBD 4, PSA 125.79, QED 0.69
Compound (SMILES): NC(=O)c1nn[nH]c1-n1nnc2cc(F)ccc21
InChIKey: STOLRNLBTYARHP-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 247.19, ALogP -0.22, HBA 6, HBD 2, PSA 115.37, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)[nH]c(=O)n2-c1[nH]nnc1C(N)=O
InChIKey: DECNXGHUDDGLEK-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 258.24, ALogP -0.16, HBA 5, HBD 3, PSA 122.45, QED 0.59
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(OCC(C)C)c([N+](=O)[O-])c3)n[nH]2)ccn1
InChIKey: JFWHHTICZZBWDL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 353.38, ALogP 3.79, HBA 6, HBD 1, PSA 106.83, QED 0.53
Compound (SMILES): CC(C)COc1ccc(-c2nc(-c3ccnc(Cl)c3)n[nH]2)cc1[N+](=O)[O-]
InChIKey: NZWIZGDFGDJSAD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.8, ALogP 4.13, HBA 6, HBD 1, PSA 106.83, QED 0.4
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccc(OCC(=O)O)c(C#N)c3)n2)ccn1
InChIKey: SSTLHFKNYPCBEW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 335.32, ALogP 2.18, HBA 6, HBD 2, PSA 124.78, QED 0.73
Compound (SMILES): Cc1cc(-c2n[nH]c(-c3ccc(OCCO)c(C#N)c3)n2)ccn1
InChIKey: CBMCJESNWHOAMA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.34, ALogP 2.08, HBA 6, HBD 2, PSA 107.71, QED 0.74
Compound (SMILES): COCCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N
InChIKey: RMVTUWYVZAEPCE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 335.37, ALogP 2.74, HBA 6, HBD 1, PSA 96.71, QED 0.7
Compound (SMILES): COCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N
InChIKey: WCVUBCRVTXXSFI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 321.34, ALogP 2.7, HBA 6, HBD 1, PSA 96.71, QED 0.73
Compound (SMILES): COCCOCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N
InChIKey: WABKDMUUPNILOR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 365.39, ALogP 2.71, HBA 7, HBD 1, PSA 105.94, QED 0.48
Compound (SMILES): CCC12CCN(CC3CC3)C(C(=O)c3ccc(C(N)=O)cc31)C2C
InChIKey: NBEPKKBOGWVFFT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO form mu opioid receptor in guinea pig brain
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 326.44, ALogP 2.75, HBA 3, HBD 1, PSA 63.4, QED 0.93
Compound (SMILES): CN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: IBOHPBGICFUISW-UAXVXCKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO form mu opioid receptor in guinea pig brain
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 312.37, ALogP 0.59, HBA 4, HBD 2, PSA 75.79, QED 0.74
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2C
InChIKey: QQRJMFPSTOYARH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 258.36, ALogP 1.94, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2CCc1ccccc1
InChIKey: RUMQBVLWLNKHTD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 348.49, ALogP 3.55, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: OWRBBFHZDDJXIW-BPODSCFKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO form mu opioid receptor in guinea pig brain
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 328.46, ALogP 2.49, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@H]1CCCO1
InChIKey: NLKLXMMOJZHSCB-OLQIXAPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO form mu opioid receptor in guinea pig brain
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 301.43, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: OUOLOWFYQLLGNP-BAGYTPMASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 354.49, ALogP 2.76, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: NMCHQXWAEXPBIO-PEFDPPPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 354.41, ALogP 0.69, HBA 5, HBD 2, PSA 92.86, QED 0.78
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YQOPEESTHCLTGK-JBJCYXPGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 370.45, ALogP 0.71, HBA 5, HBD 3, PSA 96.02, QED 0.73
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(C(N)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: VTWNPJUAXNDVSF-JJJJLYANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 366.46, ALogP 1.91, HBA 4, HBD 2, PSA 75.79, QED 0.8
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: UHTVVDCKOSRQTI-LIHGBGNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 338.41, ALogP 1.15, HBA 4, HBD 2, PSA 75.79, QED 0.81
Compound (SMILES): Cc1cc(C(=O)N2CCc3ccccc3C2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIKey: XFZHZEHMVPIRKP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.58, ALogP 4.58, HBA 4, HBD 0, PSA 58.44, QED 0.44
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIKey: GRFZLXQJWKDJEP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.52, ALogP 4.63, HBA 4, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N(C)c2cccc(F)c2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIKey: ZAESEWQPXNJSNS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 468.53, ALogP 4.79, HBA 4, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N(C)c2ccccc2F)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIKey: QKQSYEKLLLWTHO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468.53, ALogP 4.79, HBA 4, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): CCN(C(=O)c1cc(C)n(-c2ccccc2C(=O)N2CCc3ccccc3C2)n1)c1ccccc1
InChIKey: DNHJKFTYIWNMAF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 464.57, ALogP 5.05, HBA 4, HBD 0, PSA 58.44, QED 0.42
Compound (SMILES): Cc1cc(C(=O)N(c2ccccc2)C(C)C)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIKey: AWXPZLJZCHNWOR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 478.6, ALogP 5.43, HBA 4, HBD 0, PSA 58.44, QED 0.38
Compound (SMILES): Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1C
InChIKey: DJDZWMABYCHMDB-XMMPIXPASA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 526.64, ALogP 6.75, HBA 4, HBD 0, PSA 58.44, QED 0.25
Compound (SMILES): Cc1c(Br)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO
InChIKey: WMVUQWDTVUNQBN-NDEPHWFRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 621.54, ALogP 6.48, HBA 5, HBD 1, PSA 78.67, QED 0.24
Compound (SMILES): Cc1c(Cl)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO
InChIKey: ITMKSGOOPACEDG-NDEPHWFRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 577.08, ALogP 6.37, HBA 5, HBD 1, PSA 78.67, QED 0.25
Compound (SMILES): Cc1c(Cl)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN
InChIKey: MLZCQGFPFQDFLC-NDEPHWFRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 576.1, ALogP 6.34, HBA 5, HBD 1, PSA 84.46, QED 0.26
Compound (SMILES): CCN(CC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Br
InChIKey: MBRSVHOHDRQYGO-FQEVSTJZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 525.45, ALogP 3.98, HBA 5, HBD 1, PSA 78.67, QED 0.53
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
InChIKey: NCLFJOPXKSMXQY-DEOSSOPVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.12, ALogP 5.4, HBA 5, HBD 1, PSA 84.46, QED 0.38
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(N)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: KDMKVTRXOWISMQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 522.09, ALogP 5.66, HBA 5, HBD 1, PSA 84.46, QED 0.37
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)c3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: ZSAFZGXHHLMXSO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 626.2, ALogP 7.33, HBA 5, HBD 1, PSA 87.54, QED 0.19
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: MEFONFJTPZVJTA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 640.23, ALogP 7.26, HBA 5, HBD 1, PSA 87.54, QED 0.18
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: JGHBSKWHWQNIKH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 656.23, ALogP 7.09, HBA 6, HBD 1, PSA 96.77, QED 0.17
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: TXYIKRKYZPDTCU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 676.28, ALogP 7.02, HBA 6, HBD 1, PSA 104.61, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(OCC(=O)c3ccccc3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: XIOUWKRWZBNVPX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 606.77, ALogP 6.68, HBA 6, HBD 0, PSA 84.74, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(OCC(=O)O)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: WWVRGDMGTBVQEM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 546.67, ALogP 4.89, HBA 6, HBD 1, PSA 104.97, QED 0.35
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CSc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: YOALHDWNEMCDAJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 637.85, ALogP 7.15, HBA 6, HBD 1, PSA 87.54, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: GGOCYRCYZJXHDF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 621.78, ALogP 6.44, HBA 6, HBD 1, PSA 96.77, QED 0.19
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1cscn1
InChIKey: DQJOHKHTPLSPAB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.43, ALogP 4.28, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1ccccn1
InChIKey: XMTATJDEHBLQKL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 365.4, ALogP 4.22, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1cccnc1
InChIKey: OKGSTLOYEORRHK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 365.4, ALogP 4.22, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1ccncc1
InChIKey: ZOHWYWWNAFBEIH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.4, ALogP 4.22, HBA 5, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1ncccn1
InChIKey: NOWBVGGTKVKUMY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.38, ALogP 3.62, HBA 6, HBD 1, PSA 85.59, QED 0.53
Compound (SMILES): CCCCNC(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
InChIKey: IAMJBNTYLSQYCP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.29, ALogP 4.4, HBA 4, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): CCCCCNC(=O)C1=C(C)Nc2ccnn2C1c1ccc(Cl)c(Cl)c1
InChIKey: ZHCFAJLRTANAHT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 393.32, ALogP 4.79, HBA 4, HBD 2, PSA 58.95, QED 0.69