lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: CQKLZUWHJYAEJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 532.57, ALogP 5.79, HBA 5, HBD 1, PSA 58.87, QED 0.34
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5ccccn45)c3)cc2C(F)(F)F)CC1
InChIKey: XIXZEORNMNADGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 545.61, ALogP 5.45, HBA 5, HBD 1, PSA 52.88, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: UVJWKUDYNQQVDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 559.64, ALogP 5.84, HBA 5, HBD 1, PSA 52.88, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: XCUBPDUKAWXPCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 561.61, ALogP 4.42, HBA 6, HBD 2, PSA 73.11, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCF)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: CSMOSYIFOGJHKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 563.6, ALogP 5.4, HBA 5, HBD 1, PSA 52.88, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: OMFSRNKSJGOABX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.56, ALogP 4.72, HBA 5, HBD 2, PSA 61.67, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCNC(C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: SCVMLTPOIKZIRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 531.58, ALogP 5.11, HBA 5, HBD 2, PSA 61.67, QED 0.36
Compound (SMILES): OC[C@H]1O[C@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: GKHCBYYBLTXYEV-BNDIWNMDSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 270.28, ALogP -1, HBA 6, HBD 4, PSA 99.38, QED 0.56
Compound (SMILES): CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: NIDYWHLDTIVRJT-BNDIWNMDSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 278.35, ALogP -0.23, HBA 6, HBD 4, PSA 99.38, QED 0.46
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(I)cc2)CCN(Cc2cc3ccccc3o2)CC1
InChIKey: BQKOXZDYSHANJE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 433.29, ALogP 4.52, HBA 3, HBD 1, PSA 36.61, QED 0.62
Compound (SMILES): Oc1ccc(-c2ccc3c(O)c(O)ccc3c2)cc1
InChIKey: QITMFUODTWDCNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase after 1 hr by ELISA
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 252.27, ALogP 3.62, HBA 3, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): Oc1ccc2cc(-c3ccccc3C(F)(F)F)ccc2c1O
InChIKey: RWMDJKNZSJRMHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase after 1 hr by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 304.27, ALogP 4.94, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Oc1ccc2cc(-c3cccc(C(F)(F)F)c3)ccc2c1O
InChIKey: CBPOFFRNURXZFR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase after 1 hr by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.27, ALogP 4.94, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Oc1ccc2cc(-c3ccc(C(F)(F)F)cc3)ccc2c1O
InChIKey: MXEXLFNABXAKHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase after 1 hr by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.27, ALogP 4.94, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Oc1ccc2cc(-c3ccccc3F)ccc2c1O
InChIKey: LKYGCFNKJVRJNE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase after 1 hr by ELISA
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): COc1cc(/C=C(\Cn2ccnc2)c2ccc([N+](=O)[O-])cc2)cc(OC)c1
InChIKey: YQTVYGYCYRUXSY-RQZCQDPDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 59.98 nM (pChEMBL 7.21999979019165)
Descriptors: MW 365.39, ALogP 4.05, HBA 6, HBD 0, PSA 79.42, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC(C)Cc2ccccc2)c2sccc23)cc1C
InChIKey: CVCSNDQLVPCGPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 477.62, ALogP 4.83, HBA 8, HBD 1, PSA 89.25, QED 0.38
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccccc1)c1sccc12
InChIKey: HRSONPCWONGSRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 421.51, ALogP 3.78, HBA 8, HBD 1, PSA 89.25, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccccc1Cl)c1sccc12
InChIKey: INILNBAYVGPIMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 455.95, ALogP 4.44, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): COc1cc(/C=C(\Cn2ccnc2)c2ccc(N)cc2)cc(OC)c1
InChIKey: IZBHUQXSCSKNPL-RQZCQDPDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.41, ALogP 3.72, HBA 5, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ccc2c1
InChIKey: LMQSVLCCQFOWTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 531.58, ALogP 5.29, HBA 4, HBD 2, PSA 64.26, QED 0.35
Compound (SMILES): CN1C(=O)c2ccc(OC(=O)CCc3ccc(N)nc3)cc2C1=O
InChIKey: OSPQCZJJZMQHLM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin after 3 mins
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 325.32, ALogP 1.43, HBA 6, HBD 1, PSA 102.59, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]cnc2c1
InChIKey: XGDBPKHGUYPWPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 532.57, ALogP 4.68, HBA 5, HBD 2, PSA 77.15, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]c(=O)[nH]c2c1
InChIKey: BQFAZOJXNWYNKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 548.57, ALogP 3.98, HBA 5, HBD 3, PSA 97.12, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(c1)OCC(=O)N2
InChIKey: VNRLTVDUBHPNCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 563.58, ALogP 4.14, HBA 6, HBD 2, PSA 86.8, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ncccn12
InChIKey: RVLFSNSFHXSXBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: LUGNORFTBOIQFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
InChIKey: CPODEIRRQNWWDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 546.6, ALogP 4.85, HBA 6, HBD 1, PSA 65.77, QED 0.36
Compound (SMILES): Oc1ccc2cc(-c3cccc(F)c3)ccc2c1O
InChIKey: VHZMWOUHHUFJKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase after 1 hr by ELISA
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): Oc1ccc2cc(-c3ccc(F)cc3)ccc2c1O
InChIKey: PUCCAGTUOAEFKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase after 1 hr by ELISA
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c1C2=O
InChIKey: DTTVUKLWJFJOHO-FUCRAMRQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.38, ALogP 0.39, HBA 9, HBD 5, PSA 153.75, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccccc2)CCN(Cc2cc3ccccc3s2)CC1
InChIKey: KNOQKEHHWJZPJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 323.46, ALogP 4.38, HBA 3, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2coc3ccccc23)CC1
InChIKey: GIUAKXIZFNHIJO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 386.29, ALogP 4.68, HBA 3, HBD 1, PSA 36.61, QED 0.71
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(I)cc2)CCN(Cc2coc3ccccc23)CC1
InChIKey: ORYXULFXUFMXOY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 433.29, ALogP 4.52, HBA 3, HBD 1, PSA 36.61, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.O=c1[nH]c2ccccc2n1C1CCN(Cc2coc3ccccc23)CC1
InChIKey: QOAQDAXVNFVKNU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 1779 nM (pChEMBL 5.75)
Descriptors: MW 347.42, ALogP 3.91, HBA 4, HBD 1, PSA 54.17, QED 0.61
Compound (SMILES): COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: FWQCGPILYJASKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 451.53, ALogP 3.79, HBA 9, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NC1CCCCCC1)c1sccc12
InChIKey: BBRKGPGDRROGPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462, ALogP 4.96, HBA 8, HBD 1, PSA 89.25, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NC1CCCCC1)c1sccc12
InChIKey: ZAHROOCSESCZMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 447.97, ALogP 4.57, HBA 8, HBD 1, PSA 89.25, QED 0.49
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NC2CCCC2)c2sccc23)c1
InChIKey: SIKSJHSPUBLDIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 427.56, ALogP 4.14, HBA 8, HBD 1, PSA 89.25, QED 0.53
Compound (SMILES): COc1cccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)c1
InChIKey: QYNPZOYJZKJHAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 451.53, ALogP 3.79, HBA 9, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccc(F)cc1)c1sccc12
InChIKey: RGVLGMALJYCMFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.5, ALogP 3.92, HBA 8, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccc(Cl)cc1)c1sccc12
InChIKey: DIAAQWWFDMJHFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 455.95, ALogP 4.44, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccc3c(c1)OCO3)c1sccc12
InChIKey: ORYYYNMZZWSKOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 465.52, ALogP 3.51, HBA 10, HBD 1, PSA 107.71, QED 0.42
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: GCWNAFLHJNJVCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 435.53, ALogP 3.81, HBA 8, HBD 0, PSA 80.46, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2sccc23)cc1
InChIKey: UOTSJLNZDRZMMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.53, ALogP 4.09, HBA 8, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccsc12
InChIKey: CNIIPXJGUYBPTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 465.56, ALogP 4.1, HBA 9, HBD 1, PSA 98.48, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: ZSRMOINLZARXLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 562.6, ALogP 3.82, HBA 7, HBD 2, PSA 86, QED 0.35
Compound (SMILES): CCc1ccc2c(c1)[nH]c1ccccc12
InChIKey: MLTJHZTUKWUPTG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 195.26, ALogP 3.88, HBA 0, HBD 1, PSA 15.79, QED 0.61
Compound (SMILES): CN(C)CC(=O)Nc1cccc(-c2cc(-c3ccccc3O)nc(NC(=O)c3cccs3)c2C#N)c1
InChIKey: DPBXXZXVCPSJJB-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 497.58, ALogP 4.81, HBA 7, HBD 3, PSA 118.35, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCCC2)c2sccc23)cc1C
InChIKey: AXNBLVYOVUJVRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 441.58, ALogP 4.53, HBA 8, HBD 1, PSA 89.25, QED 0.5
Compound (SMILES): O=C(O)C(=O)O.O=c1[nH]c2ccccc2n1C1CCN(Cc2csc3ccccc23)CC1
InChIKey: JIUOSOXBRNQFBW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 1879 nM (pChEMBL 5.730000019073486)
Descriptors: MW 363.49, ALogP 4.38, HBA 4, HBD 1, PSA 41.03, QED 0.59
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(Cc3coc4ccccc34)CC2)C1=O.O=C(O)C(=O)O
InChIKey: FOWVNXKPUJRXEJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 375.47, ALogP 3.7, HBA 4, HBD 0, PSA 39.93, QED 0.7
Compound (SMILES): O=C(O)C(=O)O.O=C1N(CCF)CN(c2ccccc2)C12CCN(Cc1coc3ccccc13)CC2
InChIKey: XZYPSBZYPSZOMN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 407.49, ALogP 4.04, HBA 4, HBD 0, PSA 39.93, QED 0.64
Compound (SMILES): CC(Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12)c1ccccc1
InChIKey: AALHLJWQEACLLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 435.53, ALogP 4.34, HBA 8, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCCCC2)c2sccc23)cc1C
InChIKey: NLBKYQMJYJNXLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 455.61, ALogP 4.92, HBA 8, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(Nc1ccccc1)c1sccc12
InChIKey: OTROWFOEGUTIFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.48, ALogP 3.92, HBA 8, HBD 1, PSA 89.25, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(Nc1cccc(C(F)(F)F)c1)c1sccc12
InChIKey: HIMHHXSFOQQWMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 475.48, ALogP 4.93, HBA 8, HBD 1, PSA 89.25, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(Nc1nc3ccccc3s1)c1sccc12
InChIKey: RVQMKNRXAFRONW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.56, ALogP 4.53, HBA 10, HBD 1, PSA 102.14, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2)c2sccc23)cc1
InChIKey: MJOVEWAOMFFJQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 435.53, ALogP 4.53, HBA 8, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): CCc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)c1
InChIKey: IXDGVZGFSYTUMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 449.56, ALogP 4.79, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(F)c2)c2sccc23)cc1
InChIKey: QNKDSHFHNKMHRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 439.5, ALogP 4.36, HBA 8, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccc(Cl)c2)c2sccc23)cc1
InChIKey: UESOROQEFCCDGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.98, ALogP 4.75, HBA 8, HBD 1, PSA 89.25, QED 0.4
Compound (SMILES): COc1cccc(CNc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)c1
InChIKey: DGKBNNFRQOPONG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 465.56, ALogP 4.1, HBA 9, HBD 1, PSA 98.48, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2sccc23)cc1
InChIKey: NGDKXOZRHFVDGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 453.52, ALogP 4.23, HBA 8, HBD 1, PSA 89.25, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2sccc23)cc1
InChIKey: VXOIIEGRKCFRHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.54, ALogP 3.82, HBA 10, HBD 1, PSA 107.71, QED 0.41
Compound (SMILES): CCN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccsc12
InChIKey: UQZLYPDJXHPQGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.59, ALogP 4.51, HBA 8, HBD 0, PSA 80.46, QED 0.37
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2Cl)c2sccc23)cc1
InChIKey: IFLOHHXFJUNIGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 498.03, ALogP 5.56, HBA 8, HBD 1, PSA 89.25, QED 0.33
Compound (SMILES): O=CN1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3
InChIKey: UNKDZOMBELOPQZ-CQSZACIVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 30 mins by spectrophotometric analysis
Measurement: IC50 = 74300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 293.32, ALogP 2.69, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CC(C)Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: SAUBDZFGZSKYKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 373.46, ALogP 2.99, HBA 8, HBD 1, PSA 89.25, QED 0.59
Compound (SMILES): CCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: KUBPLNHBDKRQHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 387.49, ALogP 3.38, HBA 8, HBD 1, PSA 89.25, QED 0.51
Compound (SMILES): COCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: ZLXHRSBHWKYJCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 389.46, ALogP 2.23, HBA 9, HBD 1, PSA 98.48, QED 0.5
Compound (SMILES): COCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: SHNWUSFRQFAMDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 403.49, ALogP 2.62, HBA 9, HBD 1, PSA 98.48, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCCc1ccccc1)c1sccc12
InChIKey: VLTFRYSRVOIUMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 435.53, ALogP 3.83, HBA 8, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1cccc2ccccc12
InChIKey: WVYOFBIKOJAJSC-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.36, ALogP 3.51, HBA 6, HBD 0, PSA 87.26, QED 0.29
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccc2ccccc2c1
InChIKey: UKJQAMRNOQJBNJ-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His6x-tagged EGFR autophosphorylation expressed in Sf9 cells after 1 hr by ELISA
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 351.36, ALogP 3.51, HBA 6, HBD 0, PSA 87.26, QED 0.29
Compound (SMILES): CC(C)c1ccc2c(c1)[nH]c1ccccc12
InChIKey: AMSCTVXMVALTQJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 209.29, ALogP 4.44, HBA 0, HBD 1, PSA 15.79, QED 0.61
Compound (SMILES): Nc1ccc(/C=C/c2cccc(N)c2)cc1
InChIKey: IXGDBTKLQUHIAX-SNAWJCMRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 210.28, ALogP 3.02, HBA 2, HBD 2, PSA 52.04, QED 0.59
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(Cc3csc4ccccc34)CC2)C1=O.O=C(O)C(=O)O
InChIKey: ZLXQVPVJMFEOCS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 391.54, ALogP 4.17, HBA 4, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): O=C(O)C(=O)O.O=C1N(Cc2cn(CCF)nn2)CN(c2ccccc2)C12CCN(Cc1coc3ccccc13)CC2
InChIKey: NJFCJRDSPUZVQE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.57, ALogP 3.83, HBA 7, HBD 0, PSA 70.64, QED 0.39
Compound (SMILES): CNCCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: ZDHYMLQLFLRUGV-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 499.5, ALogP 4.53, HBA 7, HBD 4, PSA 140.28, QED 0.28
Compound (SMILES): CN(C)CCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: LBPMMAIPWFPAEJ-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 513.53, ALogP 4.87, HBA 7, HBD 3, PSA 131.49, QED 0.31
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(Nc1ccc(F)cc1)c1sccc12
InChIKey: OOQPQBLXQOACPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 425.47, ALogP 4.05, HBA 8, HBD 1, PSA 89.25, QED 0.47
Compound (SMILES): COc1cccc2[nH]cc(CN3CCC(O)(c4ccc(Cl)cc4)CC3)c12
InChIKey: HYRBVOGJRAFDLT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.88, ALogP 4.31, HBA 3, HBD 2, PSA 48.49, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccc(Cl)cc4)CC3)c2c1
InChIKey: NPCJAOUAOGKSQN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.88, ALogP 4.31, HBA 3, HBD 2, PSA 48.49, QED 0.72
Compound (SMILES): COc1cccc2[nH]cc(CN3CCC(O)(c4ccc(Br)cc4)CC3)c12
InChIKey: YCAAJJCVIFKZBL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 2557 nM (pChEMBL 5.590000152587891)
Descriptors: MW 415.33, ALogP 4.42, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(CN3CCC(O)(c4ccc(Br)cc4)CC3)c2c1
InChIKey: MIEJOQGHYSYEFX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 415.33, ALogP 4.42, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC(C)c2ccccc2)c2sccc23)cc1
InChIKey: MXWNYMNWSAHNDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 449.56, ALogP 4.65, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2C)c2sccc23)cc1
InChIKey: POHDEAAAPGXQIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 449.56, ALogP 4.84, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2)c2sccc23)cc1
InChIKey: OBUXLTVRXACCJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 449.56, ALogP 4.79, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)c1
InChIKey: CURVYUKPRFQCTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 463.59, ALogP 5.35, HBA 8, HBD 1, PSA 89.25, QED 0.38
Compound (SMILES): COc1ccccc1CNc1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12
InChIKey: NKGNPPLSPXVGMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 485.98, ALogP 4.45, HBA 9, HBD 1, PSA 98.48, QED 0.38
Compound (SMILES): Cc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)c1C
InChIKey: UILAIVJVJHFPPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.62, ALogP 5.66, HBA 8, HBD 1, PSA 89.25, QED 0.35
Compound (SMILES): Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)cc1C
InChIKey: XSTQGOWDYAXKQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 477.62, ALogP 5.66, HBA 8, HBD 1, PSA 89.25, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(Nc1ccccc1)c1sccc12
InChIKey: PGTFAIWVULSEDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 441.93, ALogP 4.57, HBA 8, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCc1ccc(F)cc1)c1sccc12
InChIKey: DLLKSSLWSAGJON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 473.94, ALogP 4.58, HBA 8, HBD 1, PSA 89.25, QED 0.4
Compound (SMILES): CC(Nc1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12)c1ccccc1
InChIKey: DAKRZHYSOVYQMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.98, ALogP 5, HBA 8, HBD 1, PSA 89.25, QED 0.39
Compound (SMILES): CCN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12
InChIKey: DULFCCUITNZROL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 484.01, ALogP 4.85, HBA 8, HBD 0, PSA 80.46, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccccc1)c1sccc12
InChIKey: FCGQQSPVNRYMRG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 455.95, ALogP 4.44, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12
InChIKey: SFKNHPCPWBRBKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 485.98, ALogP 4.45, HBA 9, HBD 1, PSA 98.48, QED 0.38
Compound (SMILES): CC(Nc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12)c1ccccc1
InChIKey: HSQLMEZVWIMTII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.98, ALogP 5, HBA 8, HBD 1, PSA 89.25, QED 0.39
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12
InChIKey: SDSSFVZRJZHHPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.98, ALogP 4.46, HBA 8, HBD 0, PSA 80.46, QED 0.38
Compound (SMILES): CCN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12
InChIKey: XRAGUHYDMVCANH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 484.01, ALogP 4.85, HBA 8, HBD 0, PSA 80.46, QED 0.34
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccc(Br)cc2)c2ccccc21
InChIKey: KHWXFDGUCDQAID-PTGVWUEVSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 721.91, ALogP 5.77, HBA 7, HBD 2, PSA 126.4, QED 0.21
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccc(OC)cc2)c2ccccc21
InChIKey: LTEVKXRSBMANJL-JLEGMICCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 673.04, ALogP 5.01, HBA 8, HBD 2, PSA 135.63, QED 0.23
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(OC)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: OHEJOLVWZJMOFE-BPWUHNBSSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 570.6, ALogP 3.34, HBA 8, HBD 2, PSA 135.63, QED 0.28
Compound (SMILES): FC(F)c1ccc2c(c1)[nH]c1ccccc12
InChIKey: JHTSEXLNQMISRI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 217.22, ALogP 4.26, HBA 0, HBD 1, PSA 15.79, QED 0.63
Compound (SMILES): COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIKey: UAJOTLYJEAIKDS-SOJHQBKKSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2 after 10 min
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 590.64, ALogP 4.49, HBA 7, HBD 2, PSA 126.4, QED 0.22
Compound (SMILES): CCN(C)CCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: ROUOGAJBAYYYSR-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin from human GPR54 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 527.56, ALogP 5.26, HBA 7, HBD 3, PSA 131.49, QED 0.27