lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1OC(F)(F)F
InChIKey: WRACQGSYQITGPK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.5, ALogP 4.41, HBA 5, HBD 1, PSA 54.04, QED 0.66
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC(F)(F)F)cc1
InChIKey: PUCXAAZLYORUSG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.57, ALogP 5.12, HBA 5, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2ccccc21
InChIKey: CYSOFAOLQAYKGU-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 282.32, ALogP 3.02, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccc(Cl)s3)c2n1
InChIKey: HVGRDFGKUZFICE-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.84, ALogP 4.06, HBA 4, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccc(Br)s3)c2n1
InChIKey: AYRIOCYNODBNFY-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.29, ALogP 4.17, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): CNCc1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: LDPRCWPXDFHEJU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 282.17, ALogP 4.51, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(F)cc1Cl
InChIKey: BRMWMWORGPTOCB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 279.74, ALogP 4.33, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cc(Cl)ccc1Oc1ccccc1CN(C)C
InChIKey: XIINYKRQARUYJK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 291.78, ALogP 4.2, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CNCc1ccccc1Oc1ccc(Cl)cc1OC
InChIKey: GLZVSWBABDDJJM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 277.75, ALogP 3.86, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)cc1F
InChIKey: FCZCOULCVQEFCA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 279.74, ALogP 4.33, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)N[C@H](C)C[C@@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: ITFWHVWTUPHVKE-LJFZDNNRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 495.6, ALogP 3.5, HBA 7, HBD 3, PSA 108.2, QED 0.44
Compound (SMILES): C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(Br)cc(-c2nnnn2C)c1
InChIKey: YTOIIZAJOYVDMZ-WLENULPWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 560.47, ALogP 3.95, HBA 7, HBD 3, PSA 108.2, QED 0.39
Compound (SMILES): CC(C)CCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: OMQYIOYBFXVVIG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 333.91, ALogP 4.15, HBA 3, HBD 0, PSA 30.27, QED 0.78
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCN(CC2CC2)CC1
InChIKey: REHHUDOBBSGSPZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 317.86, ALogP 3.52, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCN(Cc2ccccc2)CC1
InChIKey: DOFZOAMBMNJKJI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 353.9, ALogP 4.31, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(C#N)cc1
InChIKey: NLHDACBKUHRZEW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.51, ALogP 3.38, HBA 5, HBD 1, PSA 68.6, QED 0.8
Compound (SMILES): CCCCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: VPRYXFZYUOZSQO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 319.88, ALogP 3.91, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C#N
InChIKey: XTALQXXENKAGEX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.51, ALogP 3.38, HBA 5, HBD 1, PSA 68.6, QED 0.8
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(C#N)c1
InChIKey: UWCGILLDYHOPEU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.51, ALogP 3.38, HBA 5, HBD 1, PSA 68.6, QED 0.8
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(Br)s1
InChIKey: BWZPDZRPJIBWAU-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells by green light emiting IkappaBalpha-fused luciferase reporter gene assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 369.26, ALogP 3.86, HBA 4, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)C
InChIKey: QPPYSOHWFOUKPX-MRXNPFEDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ebrB2 expressed in human MCF7 cells by autophosphorylation assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 477.95, ALogP 4.86, HBA 7, HBD 1, PSA 89.47, QED 0.39
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1cccs1
InChIKey: CPSRVVXBTZFZPM-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 290.37, ALogP 3.1, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(Cl)s1
InChIKey: SNSCETRSXPPXIM-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 324.81, ALogP 3.75, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3COC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NASYCHQKVXYGPX-PZJWPPBQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 421.45, ALogP 2.37, HBA 6, HBD 3, PSA 109.78, QED 0.42
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: YEPNVBNYCRGZRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.42, ALogP 4.31, HBA 5, HBD 3, PSA 97.86, QED 0.49
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)cc1
InChIKey: WYCWVUGQDBCHEF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 261.75, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: UOPYFDKQWMFBDI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 296.2, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN(C)Cc1ccccc1Oc1cccc(Cl)c1
InChIKey: BSYKAWMTFFQDNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 261.75, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccccc1Cl
InChIKey: ZPMMCRKQYUFTEM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 261.75, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C[C@H](C[C@@H](C)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: YTNCTGOARJJRAX-SBHAEUEKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 479.6, ALogP 4.26, HBA 6, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@@H](C)C[C@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: BIPWHXLJDZRBGR-CWVVSJDFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.58, ALogP 4.4, HBA 5, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): CCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: NAWINJQHBDRTRT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 291.83, ALogP 3.13, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CCCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: BTPIAENMZXEBEZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 305.85, ALogP 3.52, HBA 3, HBD 0, PSA 30.27, QED 0.83
Compound (SMILES): CN(Cc1cc(Cl)ccc1C#N)C1CCNCC1
InChIKey: SQXMVZALZWYNAX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 263.77, ALogP 2.4, HBA 3, HBD 1, PSA 39.06, QED 0.91
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1F
InChIKey: KTXYACXXINQJMM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.94, ALogP 4.3, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: DMKNBJGZUPGVEW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 447.5, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(F)c(Cl)c1
InChIKey: GMTUNRCWXIGLSX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 431.94, ALogP 4.3, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C(F)(F)F
InChIKey: BPYJWNTUBNVSJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 447.5, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2N)c2ncccc2c1
InChIKey: SGADTTGVWFMUEK-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.41, ALogP 2.93, HBA 5, HBD 2, PSA 94.31, QED 0.71
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(Cc4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: LBCLZTXMMZKWOQ-AZGAKELHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 500.56, ALogP 3.45, HBA 7, HBD 3, PSA 116.93, QED 0.25
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccccc3N)c2n1
InChIKey: QXWYTDYZQIMZBQ-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 313.38, ALogP 2.93, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): Nc1ccccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: NIOOKXAMJQVDGB-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.36, ALogP 2.62, HBA 4, HBD 2, PSA 85.08, QED 0.73
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21
InChIKey: UUVMNPKFPGJBNX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 392.85, ALogP 4.51, HBA 5, HBD 3, PSA 97.86, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cncc4c3c(N)nn4C)cc2)c1
InChIKey: GEGCXGMFUYJULA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.43, ALogP 4.17, HBA 5, HBD 3, PSA 97.86, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1
InChIKey: NTBWZJPOWXTNPN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 279.37, ALogP 1.56, HBA 4, HBD 1, PSA 63.99, QED 0.82
Compound (SMILES): CCc1cc(NC(=O)N[C@H](C)C[C@@H](N(C)C)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: FGWVPTQNIIZCGL-CGHRXAFASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 536.7, ALogP 4.32, HBA 7, HBD 2, PSA 91.21, QED 0.4
Compound (SMILES): C[C@@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: RRHZFCXDULLQHS-ICSRJNTNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.58, ALogP 3.87, HBA 6, HBD 2, PSA 87.97, QED 0.53
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@H](C)C[C@@H](O)N2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: BIPWHXLJDZRBGR-FQHLQPMKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 483.58, ALogP 4.4, HBA 5, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): CN1CCC(N(C)Cc2cc(Cl)ccc2Br)CC1
InChIKey: OSBBFYKVAPNQQI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 331.68, ALogP 3.63, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN1CCC(N(C)Cc2cc(Br)ccc2C#N)CC1
InChIKey: CLLXBPULJAFQHZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 322.25, ALogP 2.85, HBA 3, HBD 0, PSA 30.27, QED 0.86
Compound (SMILES): CN1CCC(N(C)Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIKey: AZJNQBYCQWTHDS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 320.79, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(F)c1
InChIKey: PIVRFBAMCBQCDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 397.49, ALogP 3.65, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(F)cc1
InChIKey: LOMPCAVUANIGGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 397.49, ALogP 3.65, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1F
InChIKey: ORIYQOUBEPERFH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat SERT
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 397.49, ALogP 3.65, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2nc(C)ccc2c1
InChIKey: KLMFRGYXBZFEPX-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated human NF-kappaB p65 RelA subunit nuclear translocation in HUVEC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 3.66, HBA 4, HBD 1, PSA 68.29, QED 0.79
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(Cc4ccccc4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: XZHJCGLTNPMNLE-XTEPFMGCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 510.59, ALogP 3.86, HBA 6, HBD 3, PSA 103.79, QED 0.25
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3F)ccc2C)c(OC)n1
InChIKey: YWDUWTRHFYJSRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 477.42, ALogP 4.5, HBA 6, HBD 3, PSA 105.24, QED 0.45
Compound (SMILES): CC(N)Cc1ccc(O)cc1
InChIKey: GIKNHHRFLCDOEU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 151.21, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: FBDCQORXLIVIPH-PWUSVURUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in SHSY5Y cells assessed as reduction of amyloid beta 40 production
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 564.73, ALogP 3.34, HBA 6, HBD 4, PSA 120, QED 0.3
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)ccc1O
InChIKey: ODBZGVNPNRYIIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 227.26, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c(OC)n1
InChIKey: GRBLLKQGHHQICT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 459.43, ALogP 4.36, HBA 6, HBD 3, PSA 105.24, QED 0.51
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Insulin receptor-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P14616
Assay: Binding affinity to human IRR
Measurement: Kd = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora C kinase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(F)cc1
InChIKey: ZDYQINDXPNAOKX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of histidine-tagged human recombinant SRC expressed in baculovirus system assessed as [gamma32P]ATP utilization after 10 mins by liquid scintillation counting using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 363.41, ALogP 4.36, HBA 5, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)[C@@H]2CN(CC3CC3)C[C@@H]2C1
InChIKey: SMDURVDNVKUIAT-JTHBVZDNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human H3 receptor expressed in CHOK1 cells by GTPgammaS binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 336.52, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC(C)(C)CN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)n2)CC1
InChIKey: MJQUKUIDCUNAAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 548.71, ALogP 4.21, HBA 7, HBD 3, PSA 108.36, QED 0.44
Compound (SMILES): CC(C)c1c(-c2nnc(OC3CCNCC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: AIAKFZWQGGMPFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 538.56, ALogP 3.95, HBA 10, HBD 3, PSA 131.5, QED 0.31
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccccc1
InChIKey: INXWGOLWSBWSOQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.33, ALogP 4.31, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3F)ccc2C)c(NC)n1
InChIKey: YJAHLZMTOSJPLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 476.43, ALogP 4.53, HBA 6, HBD 4, PSA 108.04, QED 0.39
Compound (SMILES): COc1nc(NCCCCN(C)C)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2C)ccc1C
InChIKey: URQPVDYOROHODX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 558.61, ALogP 5.38, HBA 7, HBD 3, PSA 108.48, QED 0.27
Compound (SMILES): COc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)ccc1C
InChIKey: AUXWRZFXSWNNSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 637.64, ALogP 5.95, HBA 8, HBD 3, PSA 111.72, QED 0.2
Compound (SMILES): COc1nc(NCCCN2CCN(C)CC2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2C)ccc1C
InChIKey: IZGPDIJRXUJVSZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 599.66, ALogP 4.67, HBA 8, HBD 3, PSA 111.72, QED 0.29
Compound (SMILES): FCCOc1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: ISUMRTRTOVSWNW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4.4 receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 348.85, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): COc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)c(OCCF)cc1OC
InChIKey: XBXGSRGFTFVODB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4.4 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 408.9, ALogP 4.03, HBA 5, HBD 0, PSA 34.17, QED 0.66
Compound (SMILES): COc1nc(NCCN2CCOCC2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C
InChIKey: WUMDGSDOEVTXMW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 558.56, ALogP 4.06, HBA 8, HBD 3, PSA 117.71, QED 0.36
Compound (SMILES): COc1nc(NC2CCN(C)CC2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C
InChIKey: COOKXSKUMOQNOB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 542.56, ALogP 4.82, HBA 7, HBD 3, PSA 108.48, QED 0.39
Compound (SMILES): FCCOc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: INXHZFDLASUEAY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4.4 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 348.85, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CC(C)c1c(-c2nnc(NCCCCN)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: ZWBUEQUTXFJDFT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 525.56, ALogP 3.97, HBA 10, HBD 4, PSA 148.29, QED 0.21
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)c(OCCF)cc1OC
InChIKey: KPFBQVMYZMGXQK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4.4 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 404.48, ALogP 3.38, HBA 6, HBD 0, PSA 43.4, QED 0.64
Compound (SMILES): COc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)ccc1OCCF
InChIKey: VVRAANFGOIKBRD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4.4 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.88, ALogP 4.02, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(Cc2cccc(OCCF)c2)CC1
InChIKey: FTRMVNZQPKCUAS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4.4 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 344.43, ALogP 3.37, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c(Oc2ccccc2)n1
InChIKey: GSKDHAVJCUTIGZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 521.5, ALogP 6.14, HBA 6, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc(NCCN2CCOCC2)nc1Oc1ccccc1
InChIKey: WGALYVGOLFTUBQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 620.63, ALogP 5.84, HBA 8, HBD 3, PSA 117.71, QED 0.2
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3C)ccc2C)c(OC)n1
InChIKey: HDZJMFILKBJUIC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 473.46, ALogP 4.67, HBA 6, HBD 3, PSA 105.24, QED 0.48
Compound (SMILES): CC(C)c1c(-c2nnc(NCCCN(C)C)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: NATXHFKXFMNQDO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 539.59, ALogP 4.18, HBA 10, HBD 3, PSA 125.51, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(OCCF)cc2)CC1
InChIKey: RLXWQKHLDFBDJH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4.4 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 344.43, ALogP 3.37, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCF
InChIKey: FKHJOYFNYFVDRF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human dopamine D4.4 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 374.46, ALogP 3.37, HBA 5, HBD 0, PSA 34.17, QED 0.71
Compound (SMILES): COc1cc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc(OC)c1
InChIKey: ZNHZMFMDDLFSPW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells assessed as effect on electric current by patch clamp assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.5, ALogP 4.05, HBA 8, HBD 1, PSA 104.3, QED 0.46
Compound (SMILES): CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: WQAFOQHZNVQHFW-KEPSJGTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in SHSY5Y cells assessed as reduction of amyloid beta 40 production
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 562.76, ALogP 3.89, HBA 5, HBD 4, PSA 110.77, QED 0.3
Compound (SMILES): CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: SNDQIKFTGSEGEF-KEPSJGTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in SHSY5Y cells assessed as reduction of amyloid beta 40 production
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 577.77, ALogP 3.76, HBA 6, HBD 5, PSA 122.8, QED 0.25
Compound (SMILES): CCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: NFJZOPIVPQPDRI-KEPSJGTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in SHSY5Y cells assessed as reduction of amyloid beta 40 production
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 578.75, ALogP 3.73, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of maltase in human Caco-2 cell model system after 2 hrs
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): CC(C)Oc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: AFLKXDWNKYXERG-KEPSJGTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in SHSY5Y cells assessed as reduction of amyloid beta 40 production
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 578.75, ALogP 3.73, HBA 6, HBD 4, PSA 120, QED 0.29
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCCCC1
InChIKey: CSRWDVBETXKASM-SFTDATJTSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 397.54, ALogP 4.34, HBA 3, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCC1
InChIKey: MZEPZVJJEQVZKB-OALUTQOASA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 369.49, ALogP 3.56, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCCC1
InChIKey: VVPLZIBCVXZTPQ-PMACEKPBSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.51, ALogP 3.95, HBA 3, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)CN2)c1
InChIKey: GZHSLBYVXGDJDF-NXVJRICRSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 607.74, ALogP 5.18, HBA 5, HBD 3, PSA 90.9, QED 0.23
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1
InChIKey: YDCNYSQITCUGST-FEFKUCBWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 593.72, ALogP 5.05, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CCCC1([C@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1
InChIKey: XRISENIKJUKIHD-LHQZMKCDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor (unknown origin) by competitive binding assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 408.58, ALogP 4.34, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BKIADFDXLKFQRT-JVPBZIDWSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 371.5, ALogP 3.81, HBA 3, HBD 3, PSA 66.4, QED 0.62
Compound (SMILES): CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: PRAUQXGSSFLOAP-ROUUACIJSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 357.48, ALogP 3.42, HBA 3, HBD 3, PSA 66.4, QED 0.67
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c2)no1
InChIKey: RVBQIDXHOLKEKQ-LILOVNGRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Binding affinity to rabbit bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.82, ALogP 4.53, HBA 6, HBD 2, PSA 101.14, QED 0.51
Compound (SMILES): COc1ccc(CC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)cc1OC
InChIKey: IFHZNCACLHUODT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.6, ALogP 4.39, HBA 5, HBD 1, PSA 90.19, QED 0.31
Compound (SMILES): CCCC[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BBXMTNLJEHRMMT-OALUTQOASA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.5, ALogP 3.95, HBA 3, HBD 3, PSA 66.4, QED 0.58
Compound (SMILES): CC(C)(S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GQQVAGJSBUXNTK-INIZCTEOSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.45, ALogP 3.17, HBA 3, HBD 3, PSA 66.4, QED 0.71
Compound (SMILES): CC[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: HDIPKMHZRNJMPR-IRXDYDNUSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 343.45, ALogP 3.17, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: ISXNHFVFHVLVBQ-LRDDRELGSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.42, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.71
Compound (SMILES): C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: ZISAHLADKQRRPH-NTCNTBNZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.82, ALogP 3.36, HBA 7, HBD 2, PSA 105.82, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)cc1
InChIKey: CGEIKXUPHBHCKZ-BPFVEMAFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor by cAMP assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 413.9, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): O=C(CS)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OJDOJGWVKJJLMB-HNNXBMFYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human recombinant carboxy peptidase A1 by fluorescence assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 315.39, ALogP 2.4, HBA 3, HBD 3, PSA 66.4, QED 0.72
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)CCC3CCCC3)cc2Cl)CC1
InChIKey: IWSOFJPLHFSLJW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat muscarinic M5 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.93, ALogP 4.39, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccccc2)cc1
InChIKey: IIIZQYRMSFTVQP-RWDVLYHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor by cAMP assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 379.46, ALogP 3.08, HBA 3, HBD 2, PSA 77.84, QED 0.69
Compound (SMILES): CCCCC1([C@@H](O)/C=C/[C@H]2CCC(=O)N2CCc2ccc(C(=O)O)cc2)CCC1
InChIKey: HBUPHLCCOHKMME-QPAUGHQASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor by cAMP assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 399.53, ALogP 4.2, HBA 3, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): CCCCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: GNFGAVCXKPDIDD-QUJGQYFQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor by cAMP assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.52, ALogP 4.05, HBA 3, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): N=C(N)N/N=C/c1ccc(/C=N/NC(=N)N)cc1
InChIKey: DJQYBCUFGZTQSR-IAGONARPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Binding affinity to DENV2 NS2B/NS3 protease assessed as inhibition constant
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 246.28, ALogP -0.68, HBA 4, HBD 6, PSA 148.52, QED 0.24
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2Cl)CC1
InChIKey: SDHOGIQMQNVNCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Antagonist activity at rat muscarinic M4 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 371.91, ALogP 4.05, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CO[C@]1(c2ccccc2)CCCC[C@@H]1CN(C)C
InChIKey: HRKLUXSFAYPUIK-CVEARBPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 2534 nM (pChEMBL 5.599999904632568)
Descriptors: MW 247.38, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChIKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 0.61, HBA 5, HBD 2, PSA 75.91, QED 0.79
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)cc2Cl)CC1
InChIKey: IKOHDVPRNAINBB-MOPGFXCFSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Antagonist activity at rat muscarinic M4 receptor expressed in CHO cells by calcium mobilization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.92, ALogP 4.22, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)N(C)c3cccn(O)c3=O)cc2)cc1
InChIKey: WIAJGSYMEDWMGP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.43, ALogP 2.71, HBA 7, HBD 1, PSA 98.07, QED 0.64
Compound (SMILES): CNC[C@H]1CCCC[C@]1(OC)c1cccc(O)c1
InChIKey: OSJBPKOZISTQCO-HIFRSBDPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT mediated 5-hydroxytryptamine uptake
Measurement: IC50 = 6922 nM (pChEMBL 5.159999847412109)
Descriptors: MW 249.35, ALogP 2.64, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccccc3)cc2Cl)CC1
InChIKey: PUIFCTVMZJJWPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO-K1 cells coexpressing Gqi5 chimeric G-protein assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.86, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC(C)N(CC[C@H](c1ccccc1)c1cc(CCNC(=O)CCCCCNC(=O)COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)ccc1O)C(C)C
InChIKey: WHKGYJCRLQITBW-SWJBRDQASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 899.96
Compound (SMILES): CCCCN(CCCC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]
InChIKey: VZUVCAGXYLMFEC-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 451.74, ALogP 6.82, HBA 1, HBD 0, PSA 7.12, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]
InChIKey: HLNKJDYNEWLULB-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.64, ALogP 5.26, HBA 1, HBD 0, PSA 7.12, QED 0.35