lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)n1-c1ccccc1
InChIKey: JRRFTWPNVIAEOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.9, ALogP 4.53, HBA 3, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): Cc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Br)n1-c1ccccc1
InChIKey: WNKLJQSFIHJYLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.35, ALogP 4.64, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CSc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nc(C)n1-c1ccccc1
InChIKey: KBHMFUOYMFGCCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.55, ALogP 4.6, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.Cl
InChIKey: LXVFBGGRXAZLHH-YZPAJFGESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 512.07, ALogP 6.3, HBA 5, HBD 0, PSA 63.68, QED 0.25
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc(F)cc1)c1ccccc1.Cl
InChIKey: WWDZXSFEARWHQW-YZPAJFGESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 495.62, ALogP 5.79, HBA 5, HBD 0, PSA 63.68, QED 0.28
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.Cl
InChIKey: WUZQHSJYVRZWBG-YZPAJFGESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 522.62, ALogP 5.56, HBA 7, HBD 0, PSA 106.82, QED 0.15
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1cccs1)c1ccccc1.Cl
InChIKey: UICRVWXSTLMGGK-WZADYDTGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.66, ALogP 5.71, HBA 6, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)O/N=C/c2ccccc2)cc1
InChIKey: TZKNCCSAQUKSHR-LFIBNONCSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 270.29, ALogP 3.28, HBA 4, HBD 1, PSA 59.92, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NOBFZHFZGYXQAM-ZNXZROCSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human neuropeptide Y2 receptor expressed in human SK-N-BE2 cells after 40 mins
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 3113.38
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC
InChIKey: LUFFKVJCMJDOBT-ZXCMXKESSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from human neuropeptide Y2 receptor expressed in human SK-N-BE2 cells after 40 mins
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1207.45
Compound (SMILES): O=c1cccc2n1C[C@@H]1C[C@@H]2CN(Br)C1
InChIKey: UTBUAVFDYQHIGH-RKDXNWHRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAchR in rat brain cell membrane
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 269.14, ALogP 1.58, HBA 3, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): c1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: CXJLWJAYGMWLRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 243.31, ALogP 2.11, HBA 4, HBD 0, PSA 32.51, QED 0.77
Compound (SMILES): CC(F)CN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: AZPCJFGZZMKYRM-BSUDQKQGSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.5, ALogP 4.03, HBA 5, HBD 0, PSA 50.6, QED 0.58
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CCC(F)(F)F)C[C@@H]3C2)c1
InChIKey: ZHIFBXYCMMXVQR-BCDXTJNWSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 504.48, ALogP 4.62, HBA 5, HBD 0, PSA 50.6, QED 0.52
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(O)c4ccccc4)C[C@@H]3C2)c1
InChIKey: KYCWFOMNQICMSP-XQLXZJNDSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 528.58, ALogP 4.41, HBA 6, HBD 1, PSA 70.83, QED 0.47
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(C)(C)O)C[C@@H]3C2)c1
InChIKey: ARKYOPPYXOUDRK-REPLKXPHSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2-mediated glycine uptake expressed in HEK293 cells
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.53, ALogP 3.44, HBA 6, HBD 1, PSA 70.83, QED 0.66
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nc(Cl)n(-c2ccccc2)c1Cl
InChIKey: NBLDWPZCYAEJHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.31, ALogP 4.88, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): Cc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1C1CCCCC1
InChIKey: HIGMKCMBOFFCOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.53, ALogP 4.7, HBA 3, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1.Cl
InChIKey: NOOWHGPOAPZGJH-NDJAJSKXSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 527.69, ALogP 6.8, HBA 5, HBD 0, PSA 63.68, QED 0.18
Compound (SMILES): CC(C)S(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: UBTYLBWWUJWWMS-WZADYDTGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 443.61, ALogP 5, HBA 5, HBD 0, PSA 63.68, QED 0.4
Compound (SMILES): CCCCS(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1.Cl
InChIKey: DYKMIUZGUZOCLG-BBVDWZSWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat brain hippocampal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 457.64, ALogP 5.39, HBA 5, HBD 0, PSA 63.68, QED 0.33
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)Cc1ccccc1)c1ccccc1.Cl
InChIKey: NUZPOSKBBWWLHH-IIBFRMEYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.65, ALogP 5.79, HBA 5, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): CN(C)CCNc1ccc2nnn3c4ccc(F)cc4c(=O)c1c23
InChIKey: FHMKFFXXWVASCK-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 325.35, ALogP 1.95, HBA 6, HBD 1, PSA 62.53, QED 0.58
Compound (SMILES): CN(C)CCNc1ccc2nnn3c4ccc(Br)cc4c(=O)c1c23
InChIKey: QINHEPKQDJYFDS-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.25, ALogP 2.57, HBA 6, HBD 1, PSA 62.53, QED 0.55
Compound (SMILES): COc1ccc2c(c1)c(=O)c1c(NCCCO)ccc3nnn2c31
InChIKey: PDYNQTGGQXCZHQ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 324.34, ALogP 1.64, HBA 7, HBD 2, PSA 88.75, QED 0.43
Compound (SMILES): O=c1c2ccccc2n2nnc3ccc(NCCCO)c1c32
InChIKey: YWXVBFULQOWJJF-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 294.31, ALogP 1.63, HBA 6, HBD 2, PSA 79.52, QED 0.44
Compound (SMILES): O=c1c2cc(Br)ccc2n2nnc3ccc(NCCCO)c1c32
InChIKey: YCZLHJGXROGZPS-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 373.21, ALogP 2.39, HBA 6, HBD 2, PSA 79.52, QED 0.42
Compound (SMILES): Fc1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: CNFWMFUCRRCFNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 261.3, ALogP 2.25, HBA 4, HBD 0, PSA 32.51, QED 0.79
Compound (SMILES): Clc1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: DYSMQUAVJOMJKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 277.75, ALogP 2.77, HBA 4, HBD 0, PSA 32.51, QED 0.8
Compound (SMILES): Brc1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: VGGIXTMKNTVMSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki < 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 322.21, ALogP 2.87, HBA 4, HBD 0, PSA 32.51, QED 0.81
Compound (SMILES): Cc1ccc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: GCMUORFKRVZJNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 257.34, ALogP 2.42, HBA 4, HBD 0, PSA 32.51, QED 0.79
Compound (SMILES): Cc1ccc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: AJQZLGNJRZQIRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki < 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 257.34, ALogP 2.42, HBA 4, HBD 0, PSA 32.51, QED 0.79
Compound (SMILES): c1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: HIWIXUJADKOVEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 244.3, ALogP 1.51, HBA 5, HBD 0, PSA 45.4, QED 0.76
Compound (SMILES): c1cc2oc(N3CCN4CCC3CC4)nc2cn1
InChIKey: CEKDIBLPETYROS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 244.3, ALogP 1.51, HBA 5, HBD 0, PSA 45.4, QED 0.76
Compound (SMILES): Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: VAVBDQVWHLBYKB-FICVDOATSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 410.42, ALogP 3.22, HBA 4, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccc(F)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: HRUYZDJOLIPWLW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 396.37, ALogP 2.9, HBA 5, HBD 2, PSA 89.65, QED 0.65
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccc(I)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: KRICMVKKVCDVBV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 24.89 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.28, ALogP 3.37, HBA 5, HBD 2, PSA 89.65, QED 0.41
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: AQXIMVWUURMKKC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 457.28, ALogP 3.52, HBA 5, HBD 2, PSA 89.65, QED 0.57
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9Cn2cc([C@]3(O)CC[C@H]9[C@@H]%10CCc%11cc(O)ccc%11[C@H]%10CC[C@@]93C)nn2)O[C@@H]8Cn2cc([C@]3(O)CC[C@H]8[C@@H]9CCc%10cc(O)ccc%10[C@H]9CC[C@@]83C)nn2)O[C@@H]7Cn2cc([C@]3(O)CC[C@H]7[C@@H]8CCc9cc(O)ccc9[C@H]8CC[C@@]73C)nn2)O[C@@H]6Cn2cc([C@]3(O)CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@@]63C)nn2)O[C@@H]5Cn2cc([C@]3(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]53C)nn2)O[C@@H]4Cn2cc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)nn2)nn1
InChIKey: ZMGYCBZCGUWFKB-JTHXQFIASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of ERalpha-mediated ERE activity in human T47D/neo cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 3398.98
Compound (SMILES): Cn1cc([C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)nn1
InChIKey: KJXJHGUHVNUTEK-FJWRRNOESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha by liquid scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.47, ALogP 3.26, HBA 5, HBD 2, PSA 71.17, QED 0.83
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)n1
InChIKey: JQXFBAGVXOGSNK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 290.34, ALogP 2.48, HBA 6, HBD 2, PSA 83.31, QED 0.39
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(O)cc2)n1
InChIKey: MISJWMBJLVUJBP-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.35, ALogP 2.77, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1cccc2ccccc12)c1ccccc1.Cl
InChIKey: VLRKCTKJWUHZQM-DFCPDPMLSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3HDTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 527.69, ALogP 6.8, HBA 5, HBD 0, PSA 63.68, QED 0.18
Compound (SMILES): COc1ccc(Nc2ccc3nnn4c5ccccc5c(=O)c2c34)cc1
InChIKey: BOWWHPIEOBHQRB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 342.36, ALogP 3.59, HBA 6, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): CC(C)CCNc1ccc2nnn3c4ccccc4c(=O)c1c23
InChIKey: ZYSCHAZRRGTUHD-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 306.37, ALogP 3.29, HBA 5, HBD 1, PSA 59.29, QED 0.59
Compound (SMILES): CC(C)CCNc1ccc2nnn3c4ccc(Br)cc4c(=O)c1c23
InChIKey: QFLIDLCNJLCZDM-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 385.26, ALogP 4.05, HBA 5, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(=O)c1c(NCCc3ccccc3)ccc3nnn2c31
InChIKey: QGIGJBHMZUIDIZ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 3933 nM (pChEMBL 5.409999847412109)
Descriptors: MW 370.41, ALogP 3.5, HBA 6, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): O=c1c2ccccc2n2nnc3ccc(NCCc4ccccc4)c1c32
InChIKey: XPHQKNLQEDCNNQ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 3283 nM (pChEMBL 5.480000019073486)
Descriptors: MW 340.39, ALogP 3.49, HBA 5, HBD 1, PSA 59.29, QED 0.51
Compound (SMILES): CC(C(=O)Nc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
InChIKey: HQSSEGBEYORUBY-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 by Flour de Lys assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.47, ALogP 6.04, HBA 3, HBD 2, PSA 61.69, QED 0.41
Compound (SMILES): c1cc2nc(N3CCN4CCC3CC4)oc2cn1
InChIKey: AJMDHGFXFDUETC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 244.3, ALogP 1.51, HBA 5, HBD 0, PSA 45.4, QED 0.76
Compound (SMILES): c1cnc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: DNBUHXJXKUSPHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 244.3, ALogP 1.51, HBA 5, HBD 0, PSA 45.4, QED 0.76
Compound (SMILES): Brc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: MJSSERWIBBMXQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 323.19, ALogP 2.27, HBA 5, HBD 0, PSA 45.4, QED 0.81
Compound (SMILES): Clc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: XJNOJISWTROLSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 278.74, ALogP 2.16, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): Fc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: ZLUOOMMZUAJVNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 262.29, ALogP 1.65, HBA 5, HBD 0, PSA 45.4, QED 0.78
Compound (SMILES): Cc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: HKGCNQMLKXHLLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 258.32, ALogP 1.82, HBA 5, HBD 0, PSA 45.4, QED 0.78
Compound (SMILES): CCc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: PSCRTYZAAGWMLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki > 5260 nM (pChEMBL 5.2789998054504395)
Descriptors: MW 272.35, ALogP 2.07, HBA 5, HBD 0, PSA 45.4, QED 0.84
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: KYADEOHRGYKBSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 637.37, ALogP 6.21, HBA 7, HBD 0, PSA 72.08, QED 0.22
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: GRMXQYWFTJWKRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 671.81, ALogP 6.86, HBA 7, HBD 0, PSA 72.08, QED 0.2
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)CC2)c1C
InChIKey: QZMCMRPFTDOMHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 630.98, ALogP 6.17, HBA 7, HBD 0, PSA 72.08, QED 0.22
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2cccc(O)c2)n1
InChIKey: BVILRROQNWDJLL-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.35, ALogP 2.77, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1
InChIKey: UZKCWMIGVQICOC-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.37, ALogP 3.08, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): Cc1cc(C)nc(NCc2ccc(O)c(O)c2)n1
InChIKey: BXUDLAZFJYWMFQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 245.28, ALogP 2.12, HBA 5, HBD 3, PSA 78.27, QED 0.72
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(O)c(O)c2)oc1C
InChIKey: MVGGHOKPKRVPIN-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 261.28, ALogP 2.24, HBA 4, HBD 3, PSA 82.7, QED 0.74
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(O)c(O)c2)oc1C
InChIKey: WJDKMPMCRDGFHG-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.3, ALogP 2.28, HBA 4, HBD 3, PSA 82.7, QED 0.75
Compound (SMILES): CCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIKey: TUBGAHMSUYZNEG-DEDYPNTBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Competitive inhibition of human FAAH expressed in human H4 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 330.36, ALogP 4.59, HBA 4, HBD 1, PSA 59.92, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3nnn2c31
InChIKey: LSQHWHZFWZDGIV-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 353.38, ALogP 1.83, HBA 7, HBD 1, PSA 91.58, QED 0.33
Compound (SMILES): C[N+](C)([O-])CCNc1ccc2nnn3c4ccccc4c(=O)c1c23
InChIKey: DRRKWTDLCSUFQB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 323.36, ALogP 1.82, HBA 6, HBD 1, PSA 82.35, QED 0.35
Compound (SMILES): C[N+](C)([O-])CCNc1ccc2nnn3c4ccc(Br)cc4c(=O)c1c23
InChIKey: RJCBTCWMRKLWNM-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 by spectrophotometry
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 402.25, ALogP 2.58, HBA 6, HBD 1, PSA 82.35, QED 0.32
Compound (SMILES): CC(NS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1
InChIKey: KBIYVGIDQMDTMC-YZSQISJMSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 by Flour de Lys assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.53, ALogP 5.34, HBA 4, HBD 2, PSA 78.76, QED 0.41
Compound (SMILES): CC(CSc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
InChIKey: WEGBYIMIALFDLG-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 by Flour de Lys assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 397.54, ALogP 7.19, HBA 3, HBD 1, PSA 32.59, QED 0.28
Compound (SMILES): O=c1nc2oc3ccc4ccccc4c3cc-2c(=O)n1-c1ccccc1
InChIKey: KIPCUWCLMUBIQX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 340.34, ALogP 3.6, HBA 5, HBD 0, PSA 65.1, QED 0.35
Compound (SMILES): c1ccc(-c2cnc3nc(N4CCN5CCC4CC5)oc3c2)cc1
InChIKey: GVXOUUHOWGMCHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 2117 nM (pChEMBL 5.670000076293945)
Descriptors: MW 320.4, ALogP 3.17, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): Cc1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: BSNKYWSMUAGMDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 258.32, ALogP 1.82, HBA 5, HBD 0, PSA 45.4, QED 0.78
Compound (SMILES): Clc1cnc2oc(N3CCN4CCC3CC4)nc2c1
InChIKey: KZCFXYPUJPOLMF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 278.74, ALogP 2.16, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): c1ccc(-c2cnc3oc(N4CCN5CCC4CC5)nc3c2)cc1
InChIKey: DGQFNXAQPQDMLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 3673 nM (pChEMBL 5.429999828338623)
Descriptors: MW 320.4, ALogP 3.17, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): Cc1ccc2nc(N3CCN4CCC3CC4)oc2n1
InChIKey: LPVJMOSCTXWSBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 258.32, ALogP 1.82, HBA 5, HBD 0, PSA 45.4, QED 0.78
Compound (SMILES): CC(C)CN1Cc2cccc(C(N)=O)c2C1=O
InChIKey: ZDLOUHSDCHQCBB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 232.28, ALogP 1.4, HBA 2, HBD 1, PSA 63.4, QED 0.86
Compound (SMILES): CCCc1nc(-c2ccccc2)oc1C(=O)NC(C)CN1CCN(c2ncccn2)CC1
InChIKey: YPQGHFUUPYKNGV-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.54, ALogP 3.02, HBA 7, HBD 1, PSA 87.39, QED 0.58
Compound (SMILES): CC(C)NCC(=O)c1ccc(O)c(O)c1
InChIKey: BIQMIYWSZZTXEX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.25, ALogP 1.28, HBA 4, HBD 3, PSA 69.56, QED 0.52
Compound (SMILES): COCc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)c1C#N
InChIKey: MSOUCVXDWWIFTI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 344.39, ALogP 2.79, HBA 7, HBD 2, PSA 103.44, QED 0.47
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(O)c(O)c1
InChIKey: WBAWUASZGVESNJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 344.32, ALogP 2.6, HBA 7, HBD 2, PSA 102.29, QED 0.49
Compound (SMILES): O=C(Cn1cnnc1)c1ccc(O)c(O)c1
InChIKey: QXLDHJYXCUEFRK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.2, ALogP 0.57, HBA 6, HBD 2, PSA 88.24, QED 0.58
Compound (SMILES): Cc1cnn(CC(=O)c2ccc(O)c(O)c2)c1
InChIKey: QPQYGSJBZGMXHI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCNC(=O)CCC#Cc3nc(NCc4cccc(Cl)c4)c4ncn([C@H]5[C@H](O)[C@H](O)[C@]6(C(=O)NC)C[C@H]56)c4n3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: JZTKEWSGKUCOKF-ARJDYGHHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1205.86
Compound (SMILES): NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-VIFPVBQESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 by Flour de Lys assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): N#Cc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: GIIQRVOSLPMHTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki > 5290 nM (pChEMBL 5.2769999504089355)
Descriptors: MW 269.31, ALogP 1.38, HBA 6, HBD 0, PSA 69.19, QED 0.78
Compound (SMILES): c1cc(-c2cnc3nc(N4CCN5CCC4CC5)oc3c2)n[nH]1
InChIKey: YIVPWPXEISZQBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki > 5260 nM (pChEMBL 5.2789998054504395)
Descriptors: MW 310.36, ALogP 1.9, HBA 6, HBD 1, PSA 74.08, QED 0.78
Compound (SMILES): c1cncc(-c2cnc3nc(N4CCN5CCC4CC5)oc3c2)c1
InChIKey: YQHWAEYSPGKCMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki > 5350 nM (pChEMBL 5.271999835968018)
Descriptors: MW 321.38, ALogP 2.57, HBA 6, HBD 0, PSA 58.29, QED 0.72
Compound (SMILES): c1ncc(-c2cnc3nc(N4CCN5CCC4CC5)oc3c2)cn1
InChIKey: UHVCBLPINYVBIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki > 7140 nM (pChEMBL 5.145999908447266)
Descriptors: MW 322.37, ALogP 1.96, HBA 7, HBD 0, PSA 71.18, QED 0.71
Compound (SMILES): c1ccc(Oc2cnc3nc(N4CCN5CCC4CC5)oc3c2)cc1
InChIKey: XLQUWSDQEGGAEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 336.4, ALogP 3.3, HBA 6, HBD 0, PSA 54.63, QED 0.73
Compound (SMILES): Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1F
InChIKey: NMVUENQHTGODKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Displacement of [3H]LY278584 from mouse 5HT3 receptor expressed in HEK293 cells
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 276.31, ALogP 1.95, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: AEDVPHAKDUNUHG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 258.32, ALogP 2.07, HBA 2, HBD 1, PSA 63.4, QED 0.88
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCNC1)C2
InChIKey: JQZSJDHTHHCKLG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 245.28, ALogP 0.1, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCNCC1)C2
InChIKey: KISOFIKBJFDVKM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 259.31, ALogP 0.49, HBA 3, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(CC1CCCN1)C2
InChIKey: XGTOVXYKFYVZOQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 259.31, ALogP 0.49, HBA 3, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1oc(-c2ccccc2)nc1-c1ccccc1
InChIKey: GTTKYBQOSRZOCU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.74, HBA 7, HBD 1, PSA 87.39, QED 0.44
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: KHXPSURTKBYAGR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 3.27, HBA 7, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: QQRCJDXNQUJDOJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 3.27, HBA 7, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1oc(-c2ccccc2)cc1-c1ccccc1
InChIKey: GZHBXKUIUUITRQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/P2X3 receptor expressed in human 1321N1C cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 4.34, HBA 6, HBD 1, PSA 74.5, QED 0.44
Compound (SMILES): O=C(CNc1nc2ccccc2[nH]1)c1ccc(O)c(O)c1
InChIKey: ONHOEPQQKCJUSE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 = 93800 nM (pChEMBL 4.03000020980835)
Descriptors: MW 283.29, ALogP 2.27, HBA 5, HBD 4, PSA 98.24, QED 0.43
Compound (SMILES): Cc1nccn1CC(=O)c1ccc(O)c(O)c1
InChIKey: KSGAXVJQIURHFA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): CCc1nccn1CC(=O)c1ccc(O)c(O)c1
InChIKey: KRFQWVXRVPHWCH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.74, HBA 5, HBD 2, PSA 75.35, QED 0.64
Compound (SMILES): O=C(Cn1ccnc1-c1ccccc1)c1ccc(O)c(O)c1
InChIKey: WIZZRWWXSSWLEO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 2.84, HBA 5, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): Cc1cn(CC(=O)c2ccc(O)c(O)c2)cn1
InChIKey: GGJZSBCTAORAJJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): O=C(Cn1cnc(Br)c1)c1ccc(O)c(O)c1
InChIKey: SIKHMRZZDLWBKR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 297.11, ALogP 1.94, HBA 5, HBD 2, PSA 75.35, QED 0.67
Compound (SMILES): O=C(Cn1cnc2ccccc21)c1ccc(O)c(O)c1
InChIKey: ILEKMJJREWCPRD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 2, PSA 75.35, QED 0.56
Compound (SMILES): Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)oc2nc(N)nc(N)c12
InChIKey: FEZGMOSKDRYDFY-NSHDSACASA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 445.46, ALogP 1.89, HBA 9, HBD 5, PSA 194.66, QED 0.34
Compound (SMILES): Cc1c(Sc2cccc3ccccc23)oc2nc(N)nc(N)c12
InChIKey: WWGMCCMWXAGEOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR at 37 degC by spectrophotometry
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 322.39, ALogP 4, HBA 6, HBD 2, PSA 90.96, QED 0.58
Compound (SMILES): Cc1c(Sc2ccc3ccccc3c2)oc2nc(N)nc(N)c12
InChIKey: IIQMDNNJGHZXKR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR at 37 degC by spectrophotometry
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 322.39, ALogP 4, HBA 6, HBD 2, PSA 90.96, QED 0.58
Compound (SMILES): Cc1cccc(C)c1Sc1oc2nc(N)nc(N)c2c1C
InChIKey: QYJAHVUNGITYRR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.39, ALogP 3.46, HBA 6, HBD 2, PSA 90.96, QED 0.75
Compound (SMILES): Cc1c(Sc2c(Cl)cccc2Cl)oc2nc(N)nc(N)c12
InChIKey: GYNNMKDPYDNNQS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 341.22, ALogP 4.15, HBA 6, HBD 2, PSA 90.96, QED 0.73
Compound (SMILES): COc1ccc(OC)c(Sc2oc3nc(N)nc(N)c3c2C)c1
InChIKey: KOULRJAJSBRSFD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 332.39, ALogP 2.86, HBA 8, HBD 2, PSA 109.42, QED 0.75
Compound (SMILES): O=C1NC(=O)C(Cc2cccc(Oc3ccccc3)c2)S1
InChIKey: CEZZBCMZOCJIEY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.35, ALogP 3.37, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1c(CC=C(C)C)c(O)cc2oc(-c3ccc(O)cc3O)cc12
InChIKey: CNPMAFLUEHEXRE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after 30 mins
Measurement: IC50 = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 340.38, ALogP 4.73, HBA 5, HBD 3, PSA 83.06, QED 0.6
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCCCC1
InChIKey: RHMXRUDDABBEME-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 262.4, ALogP 3.01, HBA 1, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): N#Cc1ccc2[nH]cc(C3=CCN(CCc4coc5ccc(F)cc45)CC3)c2c1
InChIKey: LJLSARRTRNJITL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 385.44, ALogP 5.26, HBA 3, HBD 1, PSA 55.96, QED 0.52
Compound (SMILES): Fc1ccc2[nH]cc(C3=CCN(CCc4coc5ccc(F)cc45)CC3)c2c1
InChIKey: NPRLDPZUJGMBPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 9.25 nM (pChEMBL 8.029999732971191)
Descriptors: MW 378.42, ALogP 5.52, HBA 2, HBD 1, PSA 32.17, QED 0.51