lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(F)cc1
InChIKey: AILCVPMYLXWTCO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 216.22, ALogP 2.47, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Cl)cc1
InChIKey: BGSUATYDORXBCT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Br)cc1
InChIKey: WBGOUSGRVAAACL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 277.12, ALogP 3.1, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: OMHXOAPLNZOELY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 223.24, ALogP 2.21, HBA 3, HBD 1, PSA 65.78, QED 0.85
Compound (SMILES): O=C(Nc1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: DRCKREXMVGWWIE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 243.22, ALogP 2.24, HBA 4, HBD 1, PSA 85.13, QED 0.66
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(F)c(F)c1
InChIKey: GEALXINOAKIWDF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 234.21, ALogP 2.61, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(Nc1cccnc1)c1cc(F)c(F)cc1F
InChIKey: SXERHMKNTAHIOV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human steroid-11beta-hydroxylase expressed in chinese hamster V79 cells using 11-deoxycorticosterone as substrate
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 252.19, ALogP 2.75, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSN=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: SNFIJNHLCALWSA-VHCYLRGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Oxidative inactivation of lymphoid tyrosine phosphatase by DiFMUP assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1660.79
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO
InChIKey: SNVYDNOGPYZQEV-KUHUBIRLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 377.4, ALogP 0.66, HBA 5, HBD 5, PSA 124.68, QED 0.23
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1Cc2ccc(cc2)N=N[C@@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: GGADBISSQDIRRU-IZIANHKDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I-Tyr3]octreotide from sst2 receptor expressed in rat AR4-2J cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1699.94
Compound (SMILES): NC1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: OBKCQTGBMZHBFE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant norepinephrine transporter
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 293.2, ALogP 4.54, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CN(C)C1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UEPBVWIBDNMJPA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant norepinephrine transporter
Measurement: IC50 = 7141 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.25, ALogP 5.14, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CNC1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant norepinephrine transporter
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: OBKCQTGBMZHBFE-CQSZACIVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant norepinephrine transporter
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 293.2, ALogP 4.54, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant norepinephrine transporter
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UEPBVWIBDNMJPA-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant norepinephrine transporter
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 321.25, ALogP 5.14, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): NC1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RAQYAPJFZWPJNL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant norepinephrine transporter
Measurement: IC50 = 2597 nM (pChEMBL 5.590000152587891)
Descriptors: MW 293.2, ALogP 4.01, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): CN(C)C1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RRPWTJMHWMGFPI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant norepinephrine transporter
Measurement: IC50 = 1857 nM (pChEMBL 5.730000019073486)
Descriptors: MW 321.25, ALogP 4.62, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CNC1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: VNSMQTHLCZBNAH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant norepinephrine transporter
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 307.22, ALogP 4.28, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): N[C@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RAQYAPJFZWPJNL-NSHDSACASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant norepinephrine transporter
Measurement: IC50 = 1849 nM (pChEMBL 5.730000019073486)
Descriptors: MW 293.2, ALogP 4.01, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): CN[C@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: VNSMQTHLCZBNAH-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant norepinephrine transporter
Measurement: IC50 = 1246 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.22, ALogP 4.28, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RRPWTJMHWMGFPI-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant norepinephrine transporter
Measurement: IC50 = 3091 nM (pChEMBL 5.510000228881836)
Descriptors: MW 321.25, ALogP 4.62, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Cn1[nH]c(CSc2ccc(Cl)cc2)cc1=O
InChIKey: FPBSAQDOGXIBNI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 254.74, ALogP 2.66, HBA 3, HBD 1, PSA 37.79, QED 0.86
Compound (SMILES): Nc1nccc2cc(O[C@H]3CCCN(Cc4ccccc4)C3)ccc12
InChIKey: IZFFAYAQVHNZHH-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.43, ALogP 3.86, HBA 4, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIKey: CTGVOLFEVRPTNS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at recombinant V1a receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.73, ALogP 5.84, HBA 6, HBD 1, PSA 71.53, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCC(C)C)cc3)n2)C2CCCC2)cc1
InChIKey: LZSJGBRKLXWGBL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at recombinant V1a receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 513.73, ALogP 5.7, HBA 6, HBD 1, PSA 71.53, QED 0.36
Compound (SMILES): CCN(CC)Cc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIKey: QQOHHVBBSPVBNM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at recombinant V1a receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 513.73, ALogP 5.79, HBA 6, HBD 0, PSA 62.74, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCC(C)(C)C)cc3)n2)C2CCCC2)cc1
InChIKey: AIIRTNRFIHOHNN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at recombinant V1a receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 527.76, ALogP 6.09, HBA 6, HBD 1, PSA 71.53, QED 0.35
Compound (SMILES): CCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIKey: MWDHQTRUMQSCEX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at recombinant V1a receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 499.7, ALogP 5.45, HBA 6, HBD 1, PSA 71.53, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCC4CCCCC4)cc3)n2)C2CCCC2)cc1
InChIKey: LJDVQUIEOMPMNW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at recombinant V1a receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 553.79, ALogP 6.62, HBA 6, HBD 1, PSA 71.53, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCc4ccoc4)cc3)n2)C2CCCC2)cc1
InChIKey: IJLFSDUMPYNLFI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at recombinant V1a receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 537.71, ALogP 5.84, HBA 7, HBD 1, PSA 84.67, QED 0.26
Compound (SMILES): COc1ccc(CNCc2ccc(-c3nc(CN(C4CCCC4)S(=O)(=O)c4ccc(OC)cc4)cs3)cc2)cc1
InChIKey: YPQMJUGTEBCYES-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at recombinant V1a receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 577.77, ALogP 6.25, HBA 7, HBD 1, PSA 80.76, QED 0.21
Compound (SMILES): Cc1cc(C2=C(c3ccccc3)CC3CCC2S3)on1
InChIKey: DNNGDLSNRHAHQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.4, ALogP 4.56, HBA 3, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): Cc1cc(C2=C(c3ccc(F)cc3)CC3CCC2S3)on1
InChIKey: UFADDGMNQWXMSK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 4.7, HBA 3, HBD 0, PSA 26.03, QED 0.8
Compound (SMILES): Cc1cc(C2=C(c3ccc(Cl)cc3)CC3CCC2S3)on1
InChIKey: UNLVZBINAUAFIH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.84, ALogP 5.22, HBA 3, HBD 0, PSA 26.03, QED 0.76
Compound (SMILES): Cc1cc(C2=C(c3ccc(Br)cc3)CC3CCC2S3)on1
InChIKey: VFWWGMNGYMVIBX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.29, ALogP 5.32, HBA 3, HBD 0, PSA 26.03, QED 0.72
Compound (SMILES): Cc1cc(C2=C(c3ccc(Cl)c(Cl)c3)CC3CCC2S3)on1
InChIKey: UCZOFGRNAPWDMW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.29, ALogP 5.87, HBA 3, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): c1ccc(C2=C(c3cc(-c4ccccc4)no3)C3CCC(C2)S3)cc1
InChIKey: BNMCKPDOHSHTAN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.47, ALogP 5.92, HBA 3, HBD 0, PSA 26.03, QED 0.59
Compound (SMILES): Fc1ccc(C2=C(c3cc(-c4ccccc4)no3)C3CCC(C2)S3)cc1
InChIKey: QYKXDVOUDRSNAP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 6.06, HBA 3, HBD 0, PSA 26.03, QED 0.57
Compound (SMILES): Clc1ccc(C2=C(c3cc(-c4ccccc4)no3)C3CCC(C2)S3)cc1
InChIKey: VKIMHTMOOFWQDW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.91, ALogP 6.57, HBA 3, HBD 0, PSA 26.03, QED 0.51
Compound (SMILES): Brc1ccc(C2=C(c3cc(-c4ccccc4)no3)C3CCC(C2)S3)cc1
InChIKey: HWUDNPRGWFSDEO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.36, ALogP 6.68, HBA 3, HBD 0, PSA 26.03, QED 0.47
Compound (SMILES): Clc1ccc(C2=C(c3cc(-c4ccccc4)no3)C3CCC(C2)S3)cc1Cl
InChIKey: BLHHCJYOCBBQLB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.36, ALogP 7.23, HBA 3, HBD 0, PSA 26.03, QED 0.45
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@H]2c2ccccc2)S3)on1
InChIKey: FXYSWUQDXHEYNK-UMAGBFNSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.41, ALogP 4.52, HBA 3, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@H]2c2ccc(F)cc2)S3)on1
InChIKey: LXAGRMZFEDEAAM-UMAGBFNSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.4, ALogP 4.66, HBA 3, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@H]2c2ccc(Cl)cc2)S3)on1
InChIKey: XSRDSAWNNVBILO-UMAGBFNSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 319.86, ALogP 5.17, HBA 3, HBD 0, PSA 26.03, QED 0.76
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@H]2c2ccc(Br)cc2)S3)on1
InChIKey: YEUFVHULUPJOQC-UMAGBFNSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 364.31, ALogP 5.28, HBA 3, HBD 0, PSA 26.03, QED 0.73
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@H]2c2ccc(Cl)c(Cl)c2)S3)on1
InChIKey: JHGFPQGHZNDWJN-KKZFSKEWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 354.3, ALogP 5.83, HBA 3, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): c1ccc(-c2cc(C3C4CCC(C[C@H]3c3ccccc3)S4)on2)cc1
InChIKey: GGNBFDVFZAGDEV-PBWJLWFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.48, ALogP 5.88, HBA 3, HBD 0, PSA 26.03, QED 0.59
Compound (SMILES): Fc1ccc([C@@H]2CC3CCC(S3)C2c2cc(-c3ccccc3)no2)cc1
InChIKey: LSHLQBBAJNMIOH-PBWJLWFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.47, ALogP 6.02, HBA 3, HBD 0, PSA 26.03, QED 0.57
Compound (SMILES): Clc1ccc([C@@H]2CC3CCC(S3)C2c2cc(-c3ccccc3)no2)cc1
InChIKey: RHCGODMTXRAWCK-PBWJLWFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.93, ALogP 6.53, HBA 3, HBD 0, PSA 26.03, QED 0.52
Compound (SMILES): Brc1ccc([C@@H]2CC3CCC(S3)C2c2cc(-c3ccccc3)no2)cc1
InChIKey: USDVATJLQVYHIW-PBWJLWFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.38, ALogP 6.64, HBA 3, HBD 0, PSA 26.03, QED 0.47
Compound (SMILES): Clc1ccc([C@@H]2CC3CCC(S3)C2c2cc(-c3ccccc3)no2)cc1Cl
InChIKey: KWPJGSRDVFKINU-DUKDKBGRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.37, ALogP 7.18, HBA 3, HBD 0, PSA 26.03, QED 0.45
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccccc2)S3)on1
InChIKey: FXYSWUQDXHEYNK-VVBDHPJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.41, ALogP 4.52, HBA 3, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(F)cc2)S3)on1
InChIKey: LXAGRMZFEDEAAM-VVBDHPJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.4, ALogP 4.66, HBA 3, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)S3)on1
InChIKey: XSRDSAWNNVBILO-VVBDHPJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.86, ALogP 5.17, HBA 3, HBD 0, PSA 26.03, QED 0.76
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(Br)cc2)S3)on1
InChIKey: YEUFVHULUPJOQC-VVBDHPJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.31, ALogP 5.28, HBA 3, HBD 0, PSA 26.03, QED 0.73
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)c(Cl)c2)S3)on1
InChIKey: JHGFPQGHZNDWJN-LOGSSTAJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 354.3, ALogP 5.83, HBA 3, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): c1ccc(-c2cc(C3C4CCC(C[C@@H]3c3ccccc3)S4)on2)cc1
InChIKey: GGNBFDVFZAGDEV-ACDROJECSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.48, ALogP 5.88, HBA 3, HBD 0, PSA 26.03, QED 0.59
Compound (SMILES): Fc1ccc([C@H]2CC3CCC(S3)C2c2cc(-c3ccccc3)no2)cc1
InChIKey: LSHLQBBAJNMIOH-ACDROJECSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.47, ALogP 6.02, HBA 3, HBD 0, PSA 26.03, QED 0.57
Compound (SMILES): Clc1ccc([C@H]2CC3CCC(S3)C2c2cc(-c3ccccc3)no2)cc1Cl
InChIKey: KWPJGSRDVFKINU-JFNOIUHQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.37, ALogP 7.18, HBA 3, HBD 0, PSA 26.03, QED 0.45
Compound (SMILES): c1cc2nc3c(c(N4CCC4)n2n1)CCNCC3
InChIKey: OXSBNXICTJBRGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 2348 nM (pChEMBL 5.630000114440918)
Descriptors: MW 243.31, ALogP 0.63, HBA 5, HBD 1, PSA 45.46, QED 0.8
Compound (SMILES): c1cc2nc3c(c(N4CCCC4)n2n1)CCNCC3
InChIKey: SZYAPIOMACUCDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 257.34, ALogP 1.02, HBA 5, HBD 1, PSA 45.46, QED 0.83
Compound (SMILES): c1cc2nc3c(c(N4CCCCC4)n2n1)CCNCC3
InChIKey: UROKAICMVLKJBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 271.37, ALogP 1.41, HBA 5, HBD 1, PSA 45.46, QED 0.85
Compound (SMILES): CCN(C)c1c2c(nc3ccnn13)CCNCC2
InChIKey: RARQMZVTBUEGEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 245.33, ALogP 0.87, HBA 5, HBD 1, PSA 45.46, QED 0.85
Compound (SMILES): CCNc1c2c(nc3ccnn13)CCNCC2
InChIKey: XEJGTSRXQHSTCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 231.3, ALogP 0.85, HBA 5, HBD 2, PSA 54.25, QED 0.8
Compound (SMILES): c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIKey: KEOBEGKGLRTEQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 7774 nM (pChEMBL 5.110000133514404)
Descriptors: MW 335.41, ALogP 1.69, HBA 6, HBD 1, PSA 54.69, QED 0.79
Compound (SMILES): Fc1ccccc1OC1CN(c2c3c(nc4ccnn24)CCNCC3)C1
InChIKey: PVOIHXADHTXDSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.4, ALogP 1.82, HBA 6, HBD 1, PSA 54.69, QED 0.78
Compound (SMILES): Fc1cccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1
InChIKey: UACUIHOXTMUHHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 353.4, ALogP 1.82, HBA 6, HBD 1, PSA 54.69, QED 0.78
Compound (SMILES): Fc1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIKey: NQECMVQSEVFPOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 353.4, ALogP 1.82, HBA 6, HBD 1, PSA 54.69, QED 0.78
Compound (SMILES): COc1ccccc1OC1CN(c2c3c(nc4ccnn24)CCNCC3)C1
InChIKey: ZXMLRTRVPLFERQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 2676 nM (pChEMBL 5.570000171661377)
Descriptors: MW 365.44, ALogP 1.69, HBA 7, HBD 1, PSA 63.92, QED 0.76
Compound (SMILES): O=c1[nH]c(=O)n(CCCCCCCCP(=O)(O)O)c2c[nH]cc12
InChIKey: JLLCVMXCBQCMGV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of [3H]methylthymidine binding to human recombinant thymidine phosphorylase expressed in chinese hamster V79 cells after 20 mins by scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 343.32, ALogP 1.54, HBA 4, HBD 4, PSA 128.18, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)c2cn(CCCCCCCCn3cc4[nH]c(=O)[nH]c(=O)c4c3)cc2[nH]1
InChIKey: MMUXFOSTXPQVTD-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of [3H]methylthymidine binding to human recombinant thymidine phosphorylase expressed in chinese hamster V79 cells after 20 mins by scintillation counting
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 412.45, ALogP 1.39, HBA 6, HBD 4, PSA 141.3, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)NC(C)(C)C)ccc3n2CC(=O)NC(C)(C)C)c1
InChIKey: LNRCOYGFXLOJIM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR by induction assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.68, ALogP 6.03, HBA 3, HBD 2, PSA 63.13, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(-c2ccc(OC(F)(F)F)cc2)cc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21
InChIKey: CZSPPTVCJPFLSX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.62, ALogP 6.31, HBA 4, HBD 2, PSA 72.36, QED 0.39
Compound (SMILES): CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: CANCTKXGRVNXFP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JTCAGRAKUAAYDY-HNNXBMFYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 2391 nM (pChEMBL 5.619999885559082)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3c(F)cccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OPXCBJVNMQMZLE-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JVXQRIFGHAEUFO-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BEMUNJONNGSREM-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Prostanoid receptor binding assay (SLC6A3)
Measurement: Ki > 3235 nM (pChEMBL 5.489999771118164)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LUSAWDRMCLUELC-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: UXIMHFFPUFDJNE-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 450.92, ALogP 3.7, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BAURARYTOUFKMG-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 484.47, ALogP 4.06, HBA 4, HBD 1, PSA 79.61, QED 0.55
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(C#N)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: WAOXAIPADUUGNA-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 2093 nM (pChEMBL 5.679999828338623)
Descriptors: MW 441.48, ALogP 2.91, HBA 5, HBD 1, PSA 103.4, QED 0.66
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(S(C)(=O)=O)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: QUJFXQDGLUHQBS-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki > 3952 nM (pChEMBL 5.4029998779296875)
Descriptors: MW 494.57, ALogP 2.45, HBA 6, HBD 1, PSA 113.75, QED 0.56
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccccc4)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LLOKGCTYZOPODZ-OAQYLSRUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 492.57, ALogP 4.71, HBA 4, HBD 1, PSA 79.61, QED 0.42
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)c(F)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: HQGWUEBEBDOPRO-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: YGUQHAZHYUGNIM-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3c(Cl)cc(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: VCDLMAGYVHUZLO-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 485.36, ALogP 4.35, HBA 4, HBD 1, PSA 79.61, QED 0.58
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)c(Cl)cc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JFYFIDPAUZVPFW-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 468.91, ALogP 3.84, HBA 4, HBD 1, PSA 79.61, QED 0.62
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cccc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: OTGREDPOEXITQK-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 434.46, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3cc(F)cc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: BPDFPUCEDRYHJW-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 452.45, ALogP 3.32, HBA 4, HBD 1, PSA 79.61, QED 0.64
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: ZYXLFPFPUDKFET-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki > 4069 nM (pChEMBL 5.390999794006348)
Descriptors: MW 402.45, ALogP 2.7, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): CCN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NIZANMQTGOOGPX-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 430.5, ALogP 3.43, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CCCCCN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: TWVFYVBKIHXAPO-LJQANCHMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 472.58, ALogP 4.6, HBA 4, HBD 1, PSA 79.61, QED 0.46
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(CC1CC1)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: ONYPZLDHENOVTO-GOSISDBHSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 456.54, ALogP 3.82, HBA 4, HBD 1, PSA 79.61, QED 0.59
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: OHOXPFJGCQEEJL-OAQYLSRUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 2292 nM (pChEMBL 5.639999866485596)
Descriptors: MW 510.56, ALogP 4.75, HBA 4, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): O=C(O)Cc1c2n(c3ccccc13)C[C@H](N(CC(F)(F)F)S(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: OELVPGVSMLPSGD-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 484.47, ALogP 3.98, HBA 4, HBD 1, PSA 79.61, QED 0.54
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccccc1F
InChIKey: WKPUEDQDHPFFTJ-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: SZUQIEBFJCOGKN-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 412.51, ALogP 3.21, HBA 4, HBD 1, PSA 79.61, QED 0.7
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1cccc(F)c1
InChIKey: SODQSSJGFHHIJH-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)c1
InChIKey: KCJLSZJRHOVMDP-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.51, ALogP 3.21, HBA 4, HBD 1, PSA 79.61, QED 0.7
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccccc1
InChIKey: OPMDRGUSNDLALA-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 398.48, ALogP 2.9, HBA 4, HBD 1, PSA 79.61, QED 0.72
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VWOZHKOGAUJLBW-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 432.93, ALogP 3.56, HBA 4, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ISLILOFABYJESN-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 466.48, ALogP 3.92, HBA 4, HBD 1, PSA 79.61, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)cc1
InChIKey: FABSXONIHXZYLC-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.51, ALogP 2.91, HBA 5, HBD 1, PSA 88.84, QED 0.65
Compound (SMILES): CCc1ccc(S(=O)(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)cc1
InChIKey: FYKLNMNGLAUVLV-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.54, ALogP 3.47, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)Cc1ccc(F)cc1
InChIKey: GKCUCOILFCQCEO-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.5, ALogP 3.18, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(Cl)s1
InChIKey: UVDYNJXUCJCCQN-GFCCVEGCSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 438.96, ALogP 3.62, HBA 5, HBD 1, PSA 79.61, QED 0.66
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1cnn(C)c1
InChIKey: YBRCCTKNDQHCPN-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki > 3901 nM (pChEMBL 5.408999919891357)
Descriptors: MW 402.48, ALogP 1.64, HBA 6, HBD 1, PSA 97.43, QED 0.7
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: VNQYFGMDDSWIQG-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 417.49, ALogP 2.51, HBA 6, HBD 1, PSA 105.64, QED 0.68
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccccn1
InChIKey: NOHCOUPVAPZIBR-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to prostanoid DP1 receptor
Measurement: Ki > 3901 nM (pChEMBL 5.408999919891357)
Descriptors: MW 399.47, ALogP 2.3, HBA 5, HBD 1, PSA 92.5, QED 0.71
Compound (SMILES): COc1cccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1
InChIKey: KAXMPFDXCLPAGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.44, ALogP 1.69, HBA 7, HBD 1, PSA 63.92, QED 0.76
Compound (SMILES): COc1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIKey: CECBDGKHOSMIRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 2634 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.44, ALogP 1.69, HBA 7, HBD 1, PSA 63.92, QED 0.76
Compound (SMILES): c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)nc1
InChIKey: ZKNSCPDFVLIXAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 5165 nM (pChEMBL 5.289999961853027)
Descriptors: MW 336.4, ALogP 1.08, HBA 7, HBD 1, PSA 67.58, QED 0.77
Compound (SMILES): c1cncc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1
InChIKey: GAFJBHLQANNUBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 336.4, ALogP 1.08, HBA 7, HBD 1, PSA 67.58, QED 0.77
Compound (SMILES): c1cc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)ccn1
InChIKey: GIFSZBKVFDQIIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 336.4, ALogP 1.08, HBA 7, HBD 1, PSA 67.58, QED 0.77
Compound (SMILES): CC(=O)N(C)c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIKey: CJKLNGBOTSHTRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 2046 nM (pChEMBL 5.690000057220459)
Descriptors: MW 406.49, ALogP 1.67, HBA 7, HBD 1, PSA 75, QED 0.71
Compound (SMILES): O=C1Cc2cc(OC3CN(c4c5c(nc6ccnn46)CCNCC5)C3)ccc2N1
InChIKey: BLAATJSMNSTOKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 390.45, ALogP 1.18, HBA 7, HBD 2, PSA 83.79, QED 0.7