lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2C)cc1.Cl.Cl.Cl.Cl
InChIKey: BVDBGMCXMCRRIP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 516.47, ALogP 4.75, HBA 6, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(OC)cc1.Cl.Cl.Cl.Cl
InChIKey: GLTOYHJCCONIPL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 544.53, ALogP 5.39, HBA 6, HBD 1, PSA 62.63, QED 0.35
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2C)cc1.Cl.Cl.Cl.Cl
InChIKey: VLBTWFRVOWYSPD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 578.54, ALogP 6.11, HBA 6, HBD 1, PSA 62.63, QED 0.24
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1F.Cl.Cl.Cl.Cl
InChIKey: DCKDJZMKJFQLQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.44, ALogP 4.88, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1F.Cl.Cl.Cl.Cl
InChIKey: PIGJUEVNUFCZRG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 532.49, ALogP 5.52, HBA 5, HBD 1, PSA 53.4, QED 0.37
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccoc1
InChIKey: PNOGTBIBJBJOJW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 2.99, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: FHZYXSVRJRPRLY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.06, ALogP 3.67, HBA 6, HBD 2, PSA 73.63, QED 0.52
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1OC.Cl.Cl
InChIKey: PODZZNQVHOQILO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 521.66, ALogP 3.04, HBA 8, HBD 2, PSA 92.09, QED 0.45
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIKey: XDYZTKVZFPFHPY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 475.64, ALogP 4.06, HBA 6, HBD 1, PSA 62.63, QED 0.5
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)nc2-c2ccccc2)cc1.Cl.Cl
InChIKey: RZEPNQXMLMYOMR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 523.68, ALogP 5.11, HBA 6, HBD 1, PSA 62.63, QED 0.31
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.Cl.Cl
InChIKey: YHGNNFYOPDSKLN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 9.17 nM (pChEMBL 8.039999961853027)
Descriptors: MW 544.48, ALogP 4.51, HBA 7, HBD 1, PSA 71.86, QED 0.44
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccccc1.Cl.Cl
InChIKey: AJQXITCKVIMUJA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 459.64, ALogP 4.38, HBA 5, HBD 1, PSA 53.4, QED 0.48
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccccc4)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.Cl.Cl
InChIKey: BJGUUWDWWRFFOD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 565.72, ALogP 5.18, HBA 7, HBD 1, PSA 71.86, QED 0.3
Compound (SMILES): CN1C2CCC1CC(n1ccc3cc(NC(=N)c4cccs4)ccc31)C2.Cl.Cl
InChIKey: QVLGDXQDFHBRDG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.52, ALogP 4.94, HBA 4, HBD 2, PSA 44.05, QED 0.51
Compound (SMILES): CN1CCc2cc(SCCN)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl
InChIKey: AIEPZCOPLOSUKA-QCUBGVIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 dopamine receptor expressed in Ltk fibroblast cells after 60 mins by liquid scintillation counter
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.46, ALogP 2.9, HBA 5, HBD 3, PSA 69.72, QED 0.59
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2CCCNC23CC4CC(CC(C4)C2)C3)c1)c1cccs1
InChIKey: IAXPTXHWPXZJHZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 432.64, ALogP 6.09, HBA 4, HBD 3, PSA 52.84, QED 0.24
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2CCN2CCCCC2)c1)c1cccs1
InChIKey: WWRWARWFJOJYAG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 352.51, ALogP 4.63, HBA 4, HBD 2, PSA 44.05, QED 0.52
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCC(=O)N2CCN1CCCC1)c1cccs1
InChIKey: HCDFFVLCJPEVTI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 368.51, ALogP 3.56, HBA 4, HBD 2, PSA 59.43, QED 0.63
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCC(=O)N2CCCN1CCCC1)c1cccs1
InChIKey: RLTSRLVUZXDYTI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.53, ALogP 3.95, HBA 4, HBD 2, PSA 59.43, QED 0.59
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCCN2C1CCNCC1)c1cccs1
InChIKey: OXYNJBDJXJKGEY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCCN2C1CCNC1)c1cccs1
InChIKey: SRDBGIHDNYGFTI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4ccco4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: AWAWAICDMZDUEC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 459.59, ALogP 5.4, HBA 6, HBD 2, PSA 79.31, QED 0.23
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)N[N+](=O)[O-])ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: MTUNYBUNSQIPHJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 453.55, ALogP 3.5, HBA 7, HBD 3, PSA 121.34, QED 0.18
Compound (SMILES): CC(C)NCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: NNSCXYJSOBKDHJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 342.51, ALogP 3.94, HBA 4, HBD 3, PSA 51.15, QED 0.55
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2C(=O)CN1CCCC1)c1cccs1
InChIKey: VVCPPABXTSCSTO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 354.48, ALogP 3.17, HBA 4, HBD 2, PSA 59.43, QED 0.65
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2C1CCN(CCO)CC1)c1cccs1
InChIKey: WCLIGSPRWVGSCK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 370.52, ALogP 3, HBA 5, HBD 3, PSA 62.59, QED 0.56
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCN3CCOCC3)CC2)c2ccccc21.Cl.Cl
InChIKey: FBJBOIWNNPBFCD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 413.57, ALogP 2.39, HBA 6, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: PXNKQTUHMXGJKC-JIXNVYISSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.67, ALogP 3.43, HBA 6, HBD 3, PSA 85.27, QED 0.53
Compound (SMILES): CN1CCN(Cc2cccc3c(=O)c4ccc(Cl)cc4oc23)CC1.Cl.Cl.Cl
InChIKey: IUNJSGVQORFLRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 13340 nM (pChEMBL 4.880000114440918)
Descriptors: MW 342.83, ALogP 3.35, HBA 4, HBD 0, PSA 36.69, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCN1CCC(C2CCNCC2)CC1.Cl.Cl
InChIKey: MFYKDZRNHYCNQI-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 350.64, ALogP 6.01, HBA 2, HBD 1, PSA 15.27, QED 0.41
Compound (SMILES): Cl.Cl.Fc1ccc(C(OCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: ZBSZWEYIIGLGSX-RDRKJGRWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opiate receptor using [3H]DPDPE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.56, ALogP 5.4, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCN1CCC(C2CCN(C)CC2)CC1.Cl.Cl
InChIKey: MMGPTGGGKSOPOA-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 364.66, ALogP 6.35, HBA 2, HBD 0, PSA 6.48, QED 0.35
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: MXLJUEZGDWPRHU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 681.71, ALogP 10.14, HBA 5, HBD 2, PSA 76.14, QED 0.13
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: DYRRIBRZIGXKAA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 695.73, ALogP 10.53, HBA 5, HBD 2, PSA 76.14, QED 0.12
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: HWVGMKKHHXCEGV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 709.76, ALogP 10.92, HBA 5, HBD 2, PSA 76.14, QED 0.11
Compound (SMILES): Cc1ccc2ccc(CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(O)c2n1.Cl.Cl
InChIKey: HZCIMTALIJFCSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 496.7, ALogP 7.22, HBA 5, HBD 3, PSA 70.07, QED 0.18
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CC2.Cl.Cl
InChIKey: IBUANDWSNWOQIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CCCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1C(=O)O.Cl.Cl
InChIKey: ZFIFJZLQHGQNLD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of FLAG-tagged human DPP8 expressed in human 293F cells after 90 mins
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.49, ALogP 4.76, HBA 3, HBD 2, PSA 76.21, QED 0.78
Compound (SMILES): Cl.Cl.N[C@@H](CC(=O)N1C[C@H]2C[C@@H]1CN2C(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1
InChIKey: BBOIIOWEPVDKNR-ZRTVKXBHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 516.59, ALogP 3.6, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)O)cc1.Cl.Cl
InChIKey: VUDWQIPOFOMFFQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of FLAG-tagged human DPP8 expressed in human 293F cells after 90 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.41, ALogP 3.72, HBA 3, HBD 2, PSA 76.21, QED 0.88
Compound (SMILES): Cc1c(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)n1-c1ccc(F)cc1.Cl.Cl.Cl.Cl
InChIKey: BKWLOABPBICULI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 582.51, ALogP 5.21, HBA 6, HBD 2, PSA 73.63, QED 0.3
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.Cl.Cl
InChIKey: VJBXPFKNFQRVPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 519.65, ALogP 2.79, HBA 8, HBD 2, PSA 92.09, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)n1-c1ccccc1F.Cl.Cl.Cl.Cl
InChIKey: SMDCFOFHHKIHOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 566.51, ALogP 6.24, HBA 5, HBD 1, PSA 53.4, QED 0.26
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl.Cl.Cl
InChIKey: FTGOEZGULLSYCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 534.92, ALogP 5.73, HBA 5, HBD 1, PSA 53.4, QED 0.36
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)c2Cn2cncn2)CC1.Cl.Cl.Cl
InChIKey: WVTAOBVWAHTAMN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 181.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 595.15, ALogP 5.08, HBA 8, HBD 1, PSA 84.11, QED 0.23
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl
InChIKey: NCJAGHZGWIFIGV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 547.7, ALogP 3.43, HBA 8, HBD 2, PSA 92.09, QED 0.42
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl.Cl.Cl.Cl
InChIKey: XFQCUMCROPJRDA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 532.47, ALogP 3.72, HBA 7, HBD 2, PSA 82.86, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(CC(C)C)c2C)CC1.Cl.Cl.Cl
InChIKey: SWKGPRHMAJRBND-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 447.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 446.04, ALogP 4.06, HBA 5, HBD 1, PSA 53.4, QED 0.62
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC.Cl.Cl
InChIKey: CHLPUMOYKYJFFH-PFNYCKIMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Competitive inhibition of HDAC2 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccc(Cl)cc4)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: WTHLTXBIFADIQK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 480.06, ALogP 4.7, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: XEUSTIMXMIWHQL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 514.5, ALogP 5.38, HBA 5, HBD 1, PSA 53.4, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.Cl.Cl
InChIKey: RBEWBQVBFXYCLE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 6.08 nM (pChEMBL 8.220000267028809)
Descriptors: MW 503.65, ALogP 3.82, HBA 7, HBD 1, PSA 71.86, QED 0.49
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2C2CN3CCC2CC3)c1)c1cccs1
InChIKey: JESSVVSHXTYING-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 350.49, ALogP 4.41, HBA 4, HBD 2, PSA 44.05, QED 0.54
Compound (SMILES): CN1CCC(c2c[nH]c3cc(NC(=N)c4cccs4)ccc23)CC1.Cl.Cl
InChIKey: CJKZHLLDNYPKMW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 338.48, ALogP 4.48, HBA 3, HBD 3, PSA 54.91, QED 0.49
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIKey: AVTRGAPFNJEOTQ-FFUVTKDNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PDSP Secondary Binding target: HTR1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 7498.94 nM (pChEMBL 5.119999885559082)
Descriptors: MW 380.41, ALogP 4.18, HBA 4, HBD 2, PSA 42.52, QED 0.79
Compound (SMILES): CSC(=N)Nc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.Cl.Cl
InChIKey: CINUDKWNXFXLOI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 300.43, ALogP 3.2, HBA 3, HBD 2, PSA 57.41, QED 0.66
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2C2CCN(C)CC2)cc1.Cl.Cl
InChIKey: QATGVQIXOCXROG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 473.65, ALogP 5.79, HBA 6, HBD 2, PSA 66.17, QED 0.26
Compound (SMILES): CNCCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: JXLSISFXQPNFIJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.49, ALogP 3.55, HBA 4, HBD 3, PSA 51.15, QED 0.43
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2CCN1CCCC1)c1cccs1
InChIKey: CVYOYUCJVPBKAY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 340.5, ALogP 3.64, HBA 4, HBD 2, PSA 42.36, QED 0.64
Compound (SMILES): Cl.Cl.O=C(C[C@@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1
InChIKey: CUTWWQXZKYKZEW-QOHWINSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 501.63, ALogP 2.37, HBA 6, HBD 4, PSA 94.06, QED 0.49
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: PXNKQTUHMXGJKC-KCWVGBCBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 527.67, ALogP 3.43, HBA 6, HBD 3, PSA 85.27, QED 0.53
Compound (SMILES): Cl.Cl.O=C(C[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)Nc1ccccc1
InChIKey: KQINXQWUNKLONE-WDAWBFHJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 541.69, ALogP 3.82, HBA 6, HBD 3, PSA 85.27, QED 0.49
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@@H]1N(Cc2ccccc2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: AKAMZPLWYUFWFA-TYLFJNAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 563.7, ALogP 4.22, HBA 6, HBD 3, PSA 85.27, QED 0.42
Compound (SMILES): COc1ccc2c(=O)c3cc(CN4CCN(C)CC4)ccc3oc2c1.Cl.Cl
InChIKey: ZDOHKTXDEFPYDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 15840 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.41, ALogP 2.7, HBA 5, HBD 0, PSA 45.92, QED 0.69
Compound (SMILES): CCCN[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1.Cl.Cl
InChIKey: LPOBQLQJMQSYLS-AUOFIJTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 406.61, ALogP 5.14, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Cl.Cl.N=C(Nc1cccc(CNCCc2cccc(F)c2)c1)c1cccs1
InChIKey: BSICGZYQGODNFP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.47, ALogP 4.66, HBA 3, HBD 3, PSA 47.91, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCCc1nc(O)c(CCNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: NRIGZEQNWMHQHG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for Opioid receptor mu 1 agonism in isolated tissues from guinea pig ileum
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 578.71, ALogP 1.59, HBA 9, HBD 7, PSA 196.71, QED 0.17
Compound (SMILES): Cl.Cl.NCP(=O)(O)CC[C@H](N)C(=O)O
InChIKey: MNFMFCIMPIAWKD-FHNDMYTFSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Binding affinity towards glutamine synthetase
Measurement: Ki = 590.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 196.14, ALogP -1.02, HBA 4, HBD 4, PSA 126.64, QED 0.42
Compound (SMILES): Cl.Cl.Fc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: DSLSDIGWABEKHU-NILKIKDOSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 374.5, ALogP 4.87, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): CCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.Cl.Cl
InChIKey: LRLQDAYWQUHFDQ-HVNHDPPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human recombinant alpha4beta2 nicotinic acetylcholine receptor expressed in HEK293 cells assessed as changes in intracellular calcium level by FLIPR
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 233.31, ALogP 1.14, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): Cl.Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FIJCAGTYAFDIAD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 619.21, ALogP 8.25, HBA 5, HBD 2, PSA 76.14, QED 0.15
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccncc3)O2)cc1
InChIKey: LARXVPLDOCSOFZ-FVALKPOCSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of CYP2E1 in acetone-treated Sprague-Dawley rat liver microsomes assessed as hydroxylation of p-nitrophenol by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.95, ALogP 4.47, HBA 6, HBD 0, PSA 49.17, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(Cc3ccccc3)c2C(=O)O)cc1.Cl.Cl
InChIKey: DHASCSWKIQZEIB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of FLAG-tagged human DPP8 expressed in human 293F cells after 90 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.54, ALogP 5.39, HBA 3, HBD 2, PSA 76.21, QED 0.58
Compound (SMILES): COc1ccc2ccccc2c1CN[C@@H]1CN[C@H](C(=O)N2Cc3ccccc3C2)C1.Cl.Cl
InChIKey: JCBPXVHHBDCRAX-KBVFCZPLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.51, ALogP 3.21, HBA 4, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): Cl.Cl.N[C@@H](CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: FXDKBBFGVVKDOA-WLOLSGMKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.56, ALogP 2.74, HBA 4, HBD 1, PSA 69.88, QED 0.66
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl.Cl.Cl
InChIKey: CXILCPZOTOWUEG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 548.49, ALogP 4.49, HBA 6, HBD 2, PSA 73.63, QED 0.41
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(-c4ccccc4)n(-c4ccc(F)cc4)c3C)CC2)c1C.Cl.Cl
InChIKey: SPADXPJNKDBNNJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 150.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 541.67, ALogP 4.52, HBA 6, HBD 2, PSA 73.63, QED 0.34
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: HGXGPKMUSUJSBG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 530.5, ALogP 4.35, HBA 6, HBD 2, PSA 73.63, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: ZEERPTKETJJYHM-PPLJNSMQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 461.61, ALogP 3.02, HBA 6, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C.Cl.Cl
InChIKey: ODLFNFICONRURU-GJICFQLNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 479.6, ALogP 3.16, HBA 6, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccc(F)cc1.Cl.Cl
InChIKey: LPAHEXXZYWDDRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 477.63, ALogP 4.52, HBA 5, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)CNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C.Cl.Cl
InChIKey: ODLFNFICONRURU-IKXQUJFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 479.6, ALogP 3.16, HBA 6, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCCn3ccnc3)c2c1)c1cccs1
InChIKey: VTXXRRKBMITMJG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human iNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.49, ALogP 4.42, HBA 5, HBD 1, PSA 61.13, QED 0.3
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C.Cl.Cl
InChIKey: HEJMMJXWOXRXAW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.64, ALogP 4.06, HBA 6, HBD 1, PSA 62.63, QED 0.5
Compound (SMILES): Cc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1F.Cl.Cl.Cl.Cl
InChIKey: WVAPBKRVGSEBBR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 520.44, ALogP 3.85, HBA 6, HBD 2, PSA 73.63, QED 0.5
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.Cl.Cl
InChIKey: VCZFGLQXQHGRMA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 572.54, ALogP 5.15, HBA 7, HBD 1, PSA 71.86, QED 0.36
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIKey: KEZOYKSAZRTJCI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.71, ALogP 4.39, HBA 7, HBD 2, PSA 82.86, QED 0.32
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1.Cl.Cl
InChIKey: OMWBMAVZKFUNAR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.67, ALogP 4.69, HBA 5, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccccc3Cl)c2C)CC1.Cl.Cl.Cl.Cl
InChIKey: DRBJQVSARVVSFS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 500.47, ALogP 5.05, HBA 5, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): COc1cc(OC)cc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)c1.Cl.Cl
InChIKey: RVFJTARJNASOQS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.66, ALogP 4.07, HBA 7, HBD 1, PSA 71.86, QED 0.44
Compound (SMILES): Cc1c(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: ZXDXKRRJXWMGKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 564.52, ALogP 5.07, HBA 6, HBD 2, PSA 73.63, QED 0.31
Compound (SMILES): CCc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: HCAYKYREUQDJKX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]impiramine from human serotonin transporter membrane expressed in HEK293 cells
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 486.45, ALogP 4.6, HBA 5, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: VXPNNEACONQTET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5HT7 receptor by competition binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.45, ALogP 4.74, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CN1CCCC1CCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: YWJUSXRUAHBENQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.51, ALogP 4.62, HBA 4, HBD 2, PSA 44.05, QED 0.52
Compound (SMILES): CN1CCC(c2c[nH]c3cc(NC(=N)c4cccs4)ccc23)C1.Cl.Cl
InChIKey: RTNBJOIWSBQDLZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 324.45, ALogP 4.09, HBA 3, HBD 3, PSA 54.91, QED 0.5
Compound (SMILES): CN1CCCC1CCN1C(=O)CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: ADUWWEWQQFEZGM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.53, ALogP 3.95, HBA 4, HBD 2, PSA 59.43, QED 0.61
Compound (SMILES): CN1CCC[C@@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-JPKZNVRTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCCN2CCN1CCCC1)c1cccs1
InChIKey: IBWQPKCINVXCQS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): CCN(C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: AAOAGEBZCSUMBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 342.51, ALogP 3.89, HBA 4, HBD 2, PSA 42.36, QED 0.62
Compound (SMILES): CN(CCO)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: HCGWQISCULIRKV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 358.51, ALogP 2.86, HBA 5, HBD 3, PSA 62.59, QED 0.53
Compound (SMILES): CNCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: UMQIAPGECARTGX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 40700 nM (pChEMBL 4.389999866485596)
Descriptors: MW 314.46, ALogP 3.16, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2C1CCNC1)c1cccs1
InChIKey: QROVMZITPYYMOP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): CN(C)CCN1CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDFZHBOJCKJPBI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.46, ALogP 3.11, HBA 4, HBD 2, PSA 42.36, QED 0.66
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(N)cc3)CC2)c2ccccc21.Cl.Cl
InChIKey: GQWVZJZTFLZZCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 419.57, ALogP 3.88, HBA 5, HBD 2, PSA 76.18, QED 0.57
Compound (SMILES): Cl.Cl.O=C(C[C@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)Nc1ccccc1
InChIKey: QEAUYTUJIFQYCF-MATODEAGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 487.6, ALogP 2.7, HBA 6, HBD 4, PSA 94.06, QED 0.52
Compound (SMILES): Cl.Cl.Cl.O=c1c2ccc(Cl)cc2oc2c(CN3CCN(CCO)CC3)cccc12
InChIKey: UVTVRBDYRRAHHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 4503 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.85, ALogP 2.71, HBA 5, HBD 1, PSA 56.92, QED 0.71