lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2cccc(Br)c2)c1
InChIKey: HQTXGVAJNXABTR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.3, ALogP 4.91, HBA 3, HBD 2, PSA 64.35, QED 0.58
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccc(Br)cc2)c1
InChIKey: SIPNKDSZUJEFRI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.3, ALogP 4.91, HBA 3, HBD 2, PSA 64.35, QED 0.58
Compound (SMILES): CCCN(CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)C1CCc2c(O)cccc2C1
InChIKey: NKHABRQZQARSOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 446.64, ALogP 4.26, HBA 4, HBD 2, PSA 45.74, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)C1CCc2c(O)cccc2C1
InChIKey: ZJEOOWHLNQLCFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 446.64, ALogP 4.26, HBA 4, HBD 2, PSA 45.74, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(Cc2c[nH]c3ccccc23)CC1)C1CCc2c(O)cccc2C1
InChIKey: UHRDDHPBSKWWGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 446.64, ALogP 4.26, HBA 4, HBD 2, PSA 45.74, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)C1CCc2nc(N)sc2C1
InChIKey: YQJXEYCSOAXZLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 438.65, ALogP 3.6, HBA 6, HBD 2, PSA 64.42, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YQJXEYCSOAXZLM-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human cloned dopamine D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 438.65, ALogP 3.6, HBA 6, HBD 2, PSA 64.42, QED 0.59
Compound (SMILES): COc1cc(C)c(Oc2cc(C)cc(O)c2O)c(O)c1
InChIKey: JGXPRDVSWGDODG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate incubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader based analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 276.29, ALogP 3.22, HBA 5, HBD 3, PSA 79.15, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: KVVOUURXKOZNPC-QHCPKHFHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 435.5, ALogP 5.17, HBA 4, HBD 2, PSA 80.32, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: FLBUCJBVHOFOAQ-SANMLTNESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 469.52, ALogP 5.37, HBA 4, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: OSYQUGJWENSPMC-SANMLTNESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 498.56, ALogP 5.86, HBA 5, HBD 2, PSA 93.21, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(N)=O)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: HAYJQAKCFVJUMU-NRFANRHFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 436.49, ALogP 4.7, HBA 4, HBD 3, PSA 106.34, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: FPHDPRSFKKFTRE-DEOSSOPVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 492.6, ALogP 6.13, HBA 4, HBD 3, PSA 92.35, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: MMSCVGJDFKLQRH-QHCPKHFHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.48, ALogP 4.09, HBA 5, HBD 3, PSA 109, QED 0.37
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C1CC1
InChIKey: WSKHJOJDBIXEBG-DEOSSOPVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 485.52, ALogP 4.48, HBA 5, HBD 3, PSA 109, QED 0.32
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: UJVGQEDJZSEFCP-QFIPXVFZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.54, ALogP 3.5, HBA 6, HBD 3, PSA 126.07, QED 0.33
Compound (SMILES): O=C(N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)c1ccccn1
InChIKey: WVFJNTNBBZOWRT-QHCPKHFHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.48, ALogP 3.8, HBA 6, HBD 3, PSA 113.44, QED 0.36
Compound (SMILES): O=C(CO)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: CEJYQWUEJRODQA-IBGZPJMESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 425.42, ALogP 2.09, HBA 6, HBD 4, PSA 120.78, QED 0.44
Compound (SMILES): O=C(Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(O)CO
InChIKey: OATWERQKYPGQRR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of Nav1.7 by FLIPR TETRA sodium dye assay in presence of KCl salt
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 368.36, ALogP 2.97, HBA 5, HBD 3, PSA 91.68, QED 0.62
Compound (SMILES): c1ccc(CN2CCC3(CC2)CC3CNc2ccccc2N2CCCCC2)cc1
InChIKey: JTJKWUOWYWOEOS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell-based FLIPR assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 389.59, ALogP 5.39, HBA 3, HBD 1, PSA 18.51, QED 0.71
Compound (SMILES): c1ccc(CC(NCC2CC23CCN(c2ccccc2)CC3)c2ccccc2)cc1
InChIKey: BGEPJWGHOXBDBT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell-based FLIPR assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 396.58, ALogP 5.87, HBA 2, HBD 1, PSA 15.27, QED 0.54
Compound (SMILES): CN(C)c1ccc(C(=O)NC2CC23CCN(c2ccccc2)CC3)c2ccccc12
InChIKey: YRSKXNMLVOESOK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell-based FLIPR assay
Measurement: IC50 = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 399.54, ALogP 4.69, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CN(C)c1cccc2c(C(=O)NC3CC34CCN(c3ccccc3)CC4)cccc12
InChIKey: GYTWGPKZSUIZTA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell-based FLIPR assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 399.54, ALogP 4.69, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): O=C(NC1CC12CCN(c1ccccc1)CC2)c1ccc(F)c2ccccc12
InChIKey: LNTTUVPYVFRFTF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell-based FLIPR assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 374.46, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CN(C)c1ccc(C(=O)NC2CC23CCN(c2cc(F)cc(F)c2)CC3)c2ccccc12
InChIKey: ZJTBVMKNLKPCIQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 by cell-based FLIPR assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.52, ALogP 4.97, HBA 3, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): Cc1ccccc1-n1c(=O)c2c(c3c(N)ncnc31)CCCC2
InChIKey: KEJGYBQASDRXSD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 in presence of 1 uM radiolabeled ATP
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 306.37, ALogP 2.55, HBA 5, HBD 1, PSA 73.8, QED 0.75
Compound (SMILES): COc1cccc(-n2c(=O)c3c(c4c(N)ncnc42)CCCC3)c1
InChIKey: KXBVFZZUTIXYNO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by FRET assay in presence of 30 uM ATP
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 322.37, ALogP 2.25, HBA 6, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): COc1cccc(-n2c(=O)c3c(c4c(N)ncnc42)CC(C)(C)OC3)c1
InChIKey: MBPWUVDCWDTKMQ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 in presence of 1 uM radiolabeled ATP
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 352.39, ALogP 2.22, HBA 7, HBD 1, PSA 92.26, QED 0.76
Compound (SMILES): Cc1ccc(O)cc1-n1c(=O)c2c(c3c(N)ncnc31)CCCC2
InChIKey: ZQQZSFIPDUAFMC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by FRET assay in presence of 30 uM ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 322.37, ALogP 2.26, HBA 6, HBD 2, PSA 94.03, QED 0.72
Compound (SMILES): Cn1cc(/C=C/c2n[nH]c3ccnc(OC4CCCCC4)c23)cn1
InChIKey: FQAUEIZZMKBKKP-BQYQJAHWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to LRRK2
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 323.4, ALogP 3.57, HBA 5, HBD 1, PSA 68.62, QED 0.8
Compound (SMILES): CC(C)Oc1nccc2[nH]nc(-c3cc(C(=O)NC4COC4)n(C(C)C)c3)c12
InChIKey: KROJTAOUSJBQLC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to LRRK2
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 383.45, ALogP 2.92, HBA 6, HBD 2, PSA 94.06, QED 0.68
Compound (SMILES): Cc1[nH]nc2ccnc(OC3CCCC3)c12
InChIKey: HGALVNDKPMQZCT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to LRRK2
Measurement: Ki = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 217.27, ALogP 2.59, HBA 3, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(Br)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: HEFWIGRGDVKSTG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 379.26, ALogP 3.09, HBA 3, HBD 3, PSA 86.88, QED 0.76
Compound (SMILES): CC(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: PPZACZHHARMQQU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.78, ALogP 2.59, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: MBAHGUNQNAJTLD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 334.81, ALogP 2.98, HBA 3, HBD 3, PSA 86.88, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2[nH]1
InChIKey: SILNNFMWIMZVEQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 134.14, ALogP 0.86, HBA 1, HBD 2, PSA 48.65, QED 0.55
Compound (SMILES): Nn1c(=O)[nH]c2ccccc21
InChIKey: KOFUWGOMTZTSTO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 149.15, ALogP 0.04, HBA 3, HBD 2, PSA 63.81, QED 0.52
Compound (SMILES): COn1c(=O)[nH]c2ccccc21
InChIKey: DCBKIJWBJNKZTI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 164.16, ALogP 0.39, HBA 3, HBD 1, PSA 47.02, QED 0.66
Compound (SMILES): Cn1c(=O)n(O)c2ccccc21
InChIKey: KDJGHPUGSYIWDZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 164.16, ALogP 0.58, HBA 4, HBD 1, PSA 47.16, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2C1O
InChIKey: SGZFJWQQBHYNNF-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 149.15, ALogP 0.67, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): O=c1[nH]c2ncccc2n1O
InChIKey: BXSVNVJMZAMGGN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 151.12, ALogP -0.04, HBA 4, HBD 2, PSA 70.91, QED 0.52
Compound (SMILES): O=c1[nH]c2ccncc2n1O
InChIKey: MJIGFTOLIYRKMM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 151.12, ALogP -0.04, HBA 4, HBD 2, PSA 70.91, QED 0.52
Compound (SMILES): O=c1[nH]c2cccnc2n1O
InChIKey: WSFYYYABOSTMGJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 151.12, ALogP -0.04, HBA 4, HBD 2, PSA 70.91, QED 0.52
Compound (SMILES): O=c1[nH]c2ccccc2n1O
InChIKey: RNPPCNASSDPHSJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 150.14, ALogP 0.57, HBA 3, HBD 2, PSA 58.02, QED 0.54
Compound (SMILES): O=c1[nH]c2c(F)cccc2n1O
InChIKey: ALFVBOOQDNZAAL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 168.13, ALogP 0.71, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): Cc1cccc2c1[nH]c(=O)n2O
InChIKey: VNDSIERCDSIXQS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 164.16, ALogP 0.88, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): CCc1cccc2c1[nH]c(=O)n2O
InChIKey: MLZSIUBLUWKANP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 178.19, ALogP 1.13, HBA 3, HBD 2, PSA 58.02, QED 0.64
Compound (SMILES): COc1cccc2c1[nH]c(=O)n2O
InChIKey: HWINKOAWQWLCBL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 180.16, ALogP 0.58, HBA 4, HBD 2, PSA 67.25, QED 0.63
Compound (SMILES): O=c1[nH]c2c(Cc3ccccc3)cccc2n1O
InChIKey: RNOQXUGCKVNTPI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 2.16, HBA 3, HBD 2, PSA 58.02, QED 0.67
Compound (SMILES): CCOc1cccc2c1[nH]c(=O)n2O
InChIKey: JBWRJBIREVUITB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 194.19, ALogP 0.97, HBA 4, HBD 2, PSA 67.25, QED 0.7
Compound (SMILES): CC(C)c1cccc2c1[nH]c(=O)n2O
InChIKey: YQOBAVYEIMLOBN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 192.22, ALogP 1.69, HBA 3, HBD 2, PSA 58.02, QED 0.68
Compound (SMILES): CCCc1cccc2c1[nH]c(=O)n2O
InChIKey: YDGNEUAJYIQHDZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 192.22, ALogP 1.52, HBA 3, HBD 2, PSA 58.02, QED 0.71
Compound (SMILES): CCC(C)c1cccc2c1[nH]c(=O)n2O
InChIKey: FLWGVFBGHLFUFA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.25, ALogP 2.08, HBA 3, HBD 2, PSA 58.02, QED 0.74
Compound (SMILES): Cc1ccc2c([nH]c(=O)n2O)c1C
InChIKey: CWDIWBOCJFCBIJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 178.19, ALogP 1.18, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): Cc1c(F)ccc2c1[nH]c(=O)n2O
InChIKey: WRQLISMCPOTYSO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 182.15, ALogP 1.01, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): O=c1[nH]c2c3c(ccc2n1O)CCO3
InChIKey: CFZHBOBZIMSELS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 192.17, ALogP 0.5, HBA 4, HBD 2, PSA 67.25, QED 0.6
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)n(O)c2c1
InChIKey: VEOOGZZBQWNLSL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 178.19, ALogP 1.18, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): O=c1[nH]c2c(F)cc(F)cc2n1O
InChIKey: SIXWFQDVMSRKGD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 186.12, ALogP 0.85, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): O=c1[nH]c2cc(F)ccc2n1O
InChIKey: RKNTXYLPUYAYST-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 168.13, ALogP 0.71, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)[nH]c(=O)n2O
InChIKey: AEYJCQAMKNGBTG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 164.16, ALogP 0.88, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): O=c1[nH]c2cc(F)c(F)cc2n1O
InChIKey: INIVKKDTSCXPTL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 186.12, ALogP 0.85, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): Cc1cc2[nH]c(=O)n(O)c2cc1F
InChIKey: AYIUZYZOWYNFAQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 182.15, ALogP 1.01, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): O=c1[nH]c2cc3c(cc2n1O)CCC3
InChIKey: GVFVYWRDAAPOAV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 190.2, ALogP 1.06, HBA 3, HBD 2, PSA 58.02, QED 0.61
Compound (SMILES): O=c1[nH]c2ccc(F)cc2n1O
InChIKey: ZCSJDFBWSBTWPV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 168.13, ALogP 0.71, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1O
InChIKey: LBDQJXQGRXBWPV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 184.58, ALogP 1.22, HBA 3, HBD 2, PSA 58.02, QED 0.61
Compound (SMILES): Cc1ccc2[nH]c(=O)n(O)c2c1
InChIKey: MMNAVWDZAQBPQQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 164.16, ALogP 0.88, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): O=c1[nH]c2ccc(F)c(F)c2n1O
InChIKey: JITGFHCMKAXFHK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 186.12, ALogP 0.85, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): O=c1[nH]c2ccc3c(c2n1O)CCC3
InChIKey: WYKOXCFXCGYDJJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cells using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.2, ALogP 1.06, HBA 3, HBD 2, PSA 58.02, QED 0.61
Compound (SMILES): CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)C1CCc2c(O)cccc2C1
InChIKey: GZIUGYGQNRNHAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 432.61, ALogP 4.27, HBA 4, HBD 2, PSA 45.74, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2nc(N)sc2C1
InChIKey: CPWJJWMVFFZCGJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting analysis
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: CPWJJWMVFFZCGJ-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human cloned dopamine D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2nc(N)sc2C1
InChIKey: CPWJJWMVFFZCGJ-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 2558 nM (pChEMBL 5.590000152587891)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2nc(N)sc2C1
InChIKey: YXOJSZBNFOORSL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 480.68, ALogP 3.62, HBA 6, HBD 2, PSA 81.49, QED 0.51
Compound (SMILES): CCCN(CCCCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2nc(N)sc2C1
InChIKey: HFGNKYGWNOCWPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 494.71, ALogP 4.01, HBA 6, HBD 2, PSA 81.49, QED 0.44
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C1CCc2nc(N)sc2C1
InChIKey: SJIPQSFBLAVVRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1503 nM (pChEMBL 5.820000171661377)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SJIPQSFBLAVVRK-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human cloned dopamine D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)[C@@H]1CCc2nc(N)sc2C1
InChIKey: SJIPQSFBLAVVRK-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1316 nM (pChEMBL 5.880000114440918)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)C1CCc2nc(N)sc2C1
InChIKey: OXCQNGTWPIHFHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: OXCQNGTWPIHFHI-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human cloned dopamine D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2nc(N)sc2C1
InChIKey: OXCQNGTWPIHFHI-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 2626 nM (pChEMBL 5.579999923706055)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2c[nH]c3ccc(O)cc23)CC1)C1CCc2nc(N)sc2C1
InChIKey: WKYPBWJCTXFZPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 482.65, ALogP 2.94, HBA 7, HBD 3, PSA 101.72, QED 0.48
Compound (SMILES): CCCN(CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)C1CCc2nc(N)sc2C1
InChIKey: YZWDIMZALKFOTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 452.67, ALogP 3.59, HBA 6, HBD 2, PSA 64.42, QED 0.55
Compound (SMILES): CC(C)(O)C1CCN(Cc2ccc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: ONEJEIKQLAZPNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 504.61, ALogP 4.13, HBA 7, HBD 2, PSA 90.4, QED 0.42
Compound (SMILES): CC(C)(O)C1CCN(Cc2ccc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: JBTVGJQDISQGLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 486.62, ALogP 3.99, HBA 7, HBD 2, PSA 90.4, QED 0.44
Compound (SMILES): CC(C)(O)C1CCN(Cc2ccc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: YEOXTSXBPMKEQR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 487.61, ALogP 3.39, HBA 8, HBD 2, PSA 103.29, QED 0.44
Compound (SMILES): CC(C)(O)C1CCN(Cc2ccc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: SQGDUMWGWUGDIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 464.57, ALogP 1.88, HBA 10, HBD 2, PSA 126.41, QED 0.58
Compound (SMILES): Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2nc(CN3CCOCC3)ccc2n1
InChIKey: WWKWKMNWCVHWGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.5, ALogP 2.98, HBA 7, HBD 1, PSA 79.4, QED 0.51
Compound (SMILES): OCc1ccc2nc(-c3c(F)ccc4[nH]ccc34)nc(N3CCOCC3)c2n1
InChIKey: GILXWCHQBOQUSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 379.4, ALogP 2.64, HBA 6, HBD 2, PSA 87.16, QED 0.57
Compound (SMILES): CC(C)(O)C1CCN(Cc2nc3c(N4CCOCC4)nc(-c4c(F)ccc5[nH]ccc45)nc3s2)CC1
InChIKey: YXUPABHHQILJDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 510.64, ALogP 4.19, HBA 8, HBD 2, PSA 90.4, QED 0.42
Compound (SMILES): CC(C)(O)C1CCN(Cc2nc3c(N4CCOCC4)nc(-c4c(F)ccc5[nH]ccc45)nc3[nH]2)CC1
InChIKey: CMAGXJPITUBCNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 493.59, ALogP 3.46, HBA 7, HBD 3, PSA 106.19, QED 0.39
Compound (SMILES): CC(C)(O)C1CCN(Cc2cc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: KQAMZRMXGKKUEC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.65, ALogP 4.8, HBA 7, HBD 2, PSA 77.51, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3N)cc1CC2
InChIKey: UXSZQAREHZDIJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 344.41, ALogP 4.35, HBA 4, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: CPDXPKUSKNZCQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.38, ALogP 5.05, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3N)cc1CC2
InChIKey: GNSXPHIFEOSWHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.4, ALogP 4.49, HBA 4, HBD 2, PSA 64.35, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3OC)cc1CC2
InChIKey: DHBCQHMBVNVVIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 359.43, ALogP 4.78, HBA 4, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3Cl)cc1CC2
InChIKey: CKMOSVVHCJYVNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 363.84, ALogP 5.42, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3C(F)(F)F)cc1CC2
InChIKey: KINZTRDZXQTGRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.4, ALogP 5.79, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3F)cc1CC2
InChIKey: ROHHNGRYFKKRPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.39, ALogP 4.91, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3)cc1CC2
InChIKey: ZKKJANWJOBRXAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 329.4, ALogP 4.77, HBA 3, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3Cl)cc1CC2
InChIKey: AYSSSXHIRGLQTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.83, ALogP 5.56, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3C)cc1CC2
InChIKey: AUYHONMIZAPISB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 361.42, ALogP 5.22, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(C(F)(F)F)cc3N)cc1CC2
InChIKey: NAEPTEWDUWXRDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.41, ALogP 5.37, HBA 4, HBD 2, PSA 64.35, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(C)c3)cc1CC2
InChIKey: GAIKMFYFMIJOPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.42, ALogP 5.22, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3cc(F)cc(F)c3F)cc1CC2
InChIKey: DTYQHIMISWKBHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.37, ALogP 5.19, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(F)c3F)cc1CC2
InChIKey: LUUBNDHNKVVNBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.37, ALogP 5.19, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(O)cc21
InChIKey: KKQGWXPVVNVWOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.35, ALogP 4.74, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C1c2ccc(Nc3ccccc3Cl)cc2CCc2ccc(O)cc21
InChIKey: SKBZKALYPRRXIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.82, ALogP 5.12, HBA 3, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3Cl)cc2CCc2ccc(O)cc21
InChIKey: QAHWKXPZHLMREU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 367.81, ALogP 5.26, HBA 3, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C1c2ccc(Nc3ccccc3)cc2CCc2ccc(O)cc21
InChIKey: FYYUSLSDTNKPSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 315.37, ALogP 4.47, HBA 3, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): O=c1c2ccc(Nc3ccc(F)cc3F)cc2ccc2ccc(O)cc12
InChIKey: RYBPMRFWGUEHRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.34, ALogP 5.08, HBA 3, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccccc4N)cc2CC3)O1
InChIKey: XOFVKXUECVHKCQ-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.53, ALogP 4.87, HBA 6, HBD 2, PSA 82.81, QED 0.55
Compound (SMILES): Cn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: QEGOWKJFJUQRGC-UIZPODPQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.44, ALogP 3.62, HBA 3, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): CCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: FMWROTRZBIZHIS-HVQVANDDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 959.7 nM (pChEMBL 6.019999980926514)
Descriptors: MW 370.47, ALogP 4.11, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): CCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: LEJQKYQWCJOEBD-QLXIDDQXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 384.5, ALogP 4.5, HBA 3, HBD 1, PSA 51.1, QED 0.84
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: OOBBRVPUGUGFHT-FYYUSBCQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 398.52, ALogP 4.89, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: ZFRFZWWSLWYYAE-SFKVQSMJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.55, ALogP 5.28, HBA 3, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): Cc1cccc(Cn2cc(C(=O)N[C@@H]3C(C)(C)C4CC[C@]3(C)C4)c(=O)c3ccc(F)cc32)c1
InChIKey: PPAGNEOHDUNLGU-OZPSJDSCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human recombinant CB1 receptor transfected in HEK cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.57, ALogP 5.44, HBA 3, HBD 1, PSA 51.1, QED 0.58