lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S1(=O)N(C[C@@H]2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: HTXNJLFLQDPRHG-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.42, ALogP 1.88, HBA 4, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): CN1CCOC(CN2c3ccccc3N(c3ccccc3)S2(=O)=O)C1
InChIKey: HRZCVADZOIJDCK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 359.45, ALogP 2.22, HBA 4, HBD 0, PSA 53.09, QED 0.84
Compound (SMILES): O=S1(=O)N(CCC2CCCNC2)c2ccccc2N1c1ccccc1
InChIKey: HXPJUTFPDVBIKT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.48, ALogP 3.28, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1ccccc1F
InChIKey: UIKJCHWTULEUKX-CQSZACIVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.44, ALogP 2.41, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): COc1cccc(N2c3ccccc3N(CC[C@@H]3CNCCO3)S2(=O)=O)c1
InChIKey: XPDPSRJQWMZUMS-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 389.48, ALogP 2.28, HBA 5, HBD 1, PSA 71.11, QED 0.85
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1ccc(F)cc1
InChIKey: KKELNYPZMKZDOL-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.44, ALogP 2.41, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1ccc(F)cc1F
InChIKey: GRFGQBNGPFNYCF-CQSZACIVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1c(F)cc(F)cc1F
InChIKey: IODCZMRTDNJNCT-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.42, ALogP 2.69, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2c(F)cccc2N1c1ccccc1F
InChIKey: MZTLLFJYLUUPPP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2cc(F)ccc2N1c1ccccc1F
InChIKey: VOAKSCZKUWRXKS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2ccc(F)cc2N1c1ccccc1F
InChIKey: DKFCBQMDHKALKE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2cccc(F)c2N1c1ccccc1F
InChIKey: HMXOXSKENXHTKZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): [N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: ZSSWGIDWWUCZJK-VQVTYTSYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 516.2, ALogP 0.72, HBA 13, HBD 5, PSA 287.43, QED 0.13
Compound (SMILES): [N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(N)nc(N)nc32)O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: RHFGAAAATPJJFE-SRQIZXRXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 531.21, ALogP 0.3, HBA 14, HBD 6, PSA 313.45, QED 0.11
Compound (SMILES): [N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(O)nc(N)nc32)O[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: JZBFFCANYXZLES-SRQIZXRXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 532.2, ALogP 0.42, HBA 14, HBD 6, PSA 307.66, QED 0.11
Compound (SMILES): COc1cccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)c1
InChIKey: LMHPDBMPGHEUPJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 418.42, ALogP 4.4, HBA 4, HBD 0, PSA 62.56, QED 0.72
Compound (SMILES): CC1(C)CN(Cc2ccccc2F)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SVKKMYXNPUJKLG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 406.38, ALogP 4.53, HBA 3, HBD 0, PSA 53.33, QED 0.7
Compound (SMILES): CC1(C)CN(Cc2cccc(F)c2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NJETYHBYMAHZMA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 406.38, ALogP 4.53, HBA 3, HBD 0, PSA 53.33, QED 0.7
Compound (SMILES): CC1(C)CN(Cc2ccc(F)cc2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: GSFJJFLJPBDGOS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.38, ALogP 4.53, HBA 3, HBD 0, PSA 53.33, QED 0.7
Compound (SMILES): CC1(C)CN(Cc2ccccc2O)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: GASSYLHJBZBZAQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.39, ALogP 4.1, HBA 4, HBD 1, PSA 73.56, QED 0.83
Compound (SMILES): CC1(C)CN(Cc2cccc(O)c2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UBXHJVXSLABPIA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 404.39, ALogP 4.1, HBA 4, HBD 1, PSA 73.56, QED 0.83
Compound (SMILES): CC1(C)CN(Cc2ccc(O)cc2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: DXCRCEAQOSNQIV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 404.39, ALogP 4.1, HBA 4, HBD 1, PSA 73.56, QED 0.83
Compound (SMILES): CSc1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1
InChIKey: MFUPVAJJYYGPPT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 434.48, ALogP 5.11, HBA 4, HBD 0, PSA 53.33, QED 0.61
Compound (SMILES): CC1(C)CN(Cc2ccncc2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FXKGIXCWAFSDKY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 389.38, ALogP 3.79, HBA 4, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)o1
InChIKey: JVUKWXNRDHUQML-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 450.41, ALogP 4.16, HBA 6, HBD 0, PSA 92.77, QED 0.61
Compound (SMILES): COC(=O)c1csc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)n1
InChIKey: ULXGCDDFYYDXNW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 453.44, ALogP 3.64, HBA 7, HBD 0, PSA 92.52, QED 0.64
Compound (SMILES): CC1(C)CN(Cc2nc3ccccc3s2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: OYNMTOOSLOLDET-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 445.47, ALogP 5, HBA 5, HBD 0, PSA 66.22, QED 0.57
Compound (SMILES): CC1(C)CN(Cc2noc(-c3ccccc3)n2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BFIFHVSHJDBNEF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 456.42, ALogP 4.44, HBA 6, HBD 0, PSA 92.25, QED 0.56
Compound (SMILES): CC1(C)CN(Cc2nc(-c3ccccc3)no2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: HJQKMTRFLDXZFX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.42, ALogP 4.44, HBA 6, HBD 0, PSA 92.25, QED 0.56
Compound (SMILES): COc1cccc(C(=O)N2CCCCC2CCOc2ccc(Cl)c(Cl)c2)c1
InChIKey: CZWWVUYCUQLYEF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 408.33, ALogP 5.47, HBA 3, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): N#Cc1cccc(C(=O)N2CCCCC2CCOc2ccc(Cl)c(Cl)c2)c1
InChIKey: RRBNJFFSLKIBKR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.31, ALogP 5.33, HBA 3, HBD 0, PSA 53.33, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCCCC1CCOc1ccc(Cl)c(Cl)c1
InChIKey: NTLDOCBFCPCJIF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.19, ALogP 6.76, HBA 2, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1CCCCC1CCOc1ccc(F)cc1
InChIKey: PZTKKGBQVCJMCG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.5, ALogP 5.96, HBA 2, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCCC[C@H]1CCOc1ccc(F)cc1
InChIKey: HZRQWFQNAXXWSG-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 377.46, ALogP 5.44, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1CCCC[C@H]1CCOc1ccc(F)cc1F
InChIKey: DBOQFZYFAREFRH-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 421.49, ALogP 6.1, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)c1ccccc1
InChIKey: VEDWDLGLQNCUCW-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.51, ALogP 4.78, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)c1ccc(F)cc1
InChIKey: XHZWYNZVBWJJCI-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 416.5, ALogP 4.92, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): O=C(NC[C@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)c1ccc(F)cc1
InChIKey: XHZWYNZVBWJJCI-JOCHJYFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.5, ALogP 4.92, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CN(C[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)C(=O)c1ccc(F)cc1
InChIKey: NGTJQUZOKBPHCP-QHCPKHFHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.52, ALogP 5.26, HBA 2, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): O=C(C[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)Nc1ccccc1
InChIKey: QFWLXMKJPUIGBV-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.51, ALogP 5.38, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C(CC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)c1ccccc1
InChIKey: PHXCUOPWSBXUHY-QHCPKHFHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 397.52, ALogP 6.01, HBA 2, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): O=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)Nc1ccccc1
InChIKey: VCZBQPUFKCYVDZ-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 413.52, ALogP 5.17, HBA 2, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): Cc1ccccc1C(OCCN1CCCCC1)c1ccccc1
InChIKey: DNTBVGOIAFWLAF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.45, ALogP 4.59, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc2c3c([nH]c2c1)C1CCCN1CC3
InChIKey: LXJWBHIVLXMHDZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 212.3, ALogP 2.86, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CC1CC[N+]2(C)CCc3c([nH]c4ccccc34)C2C1
InChIKey: GNYLBMQRZQXDNA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 255.38, ALogP 3.64, HBA 0, HBD 1, PSA 15.79, QED 0.69
Compound (SMILES): CC1CCN(CCc2cc3ccccc3[nH]2)CC1
InChIKey: IYTDJFCDFCKMGJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 242.37, ALogP 3.44, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1C2NC12CC3CC(CC(C3)C1)C2
InChIKey: RJFOVFCXHRHCLY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 343.51, ALogP 5.43, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1ccc(C2CCN(CCc3cc4ccccc4[nH]3)CC2)cc1
InChIKey: PXWYOBGHDFLUNG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 304.44, ALogP 4.59, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CC1NCCOC1c1ccc(Cl)cc1
InChIKey: LKRMGIFWZXHLGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 211.69, ALogP 2.39, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CN1CC2Cc3ccccc3C1c1ccccc12
InChIKey: CAPLZWSPLRNADS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 235.33, ALogP 3.36, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): c1ccc2c(c1)CC1CNC2c2ccccc21
InChIKey: WJBGPJTZOSLZQG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 221.3, ALogP 3.02, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): c1ccc(C2CCN(CCc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: FKBXEHAVEDPWTC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.42, ALogP 3.99, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): Cc1ccc(C(OCC2CCC[N+](C)(C)C2)c2ccccc2)cc1
InChIKey: CVQIGMGFZWIMNM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 324.49, ALogP 4.59, HBA 1, HBD 0, PSA 9.23, QED 0.73
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)N(C)C)cc1
InChIKey: RTUAIBACJCHLIS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 239.36, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C1CN(Cc2ccccc2)Cc2ccsc21
InChIKey: SSMZARQIBIGAFW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 243.33, ALogP 2.95, HBA 3, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): NCc1ccsc1C(O)c1ccccc1
InChIKey: ZWRVNGVRWVVOMO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 219.31, ALogP 2.29, HBA 3, HBD 2, PSA 46.25, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(C(CN)c2ccccc2)cc1
InChIKey: HOVUNCHZSZVWIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 253.39, ALogP 4.07, HBA 1, HBD 1, PSA 26.02, QED 0.88
Compound (SMILES): NCC(OCc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: KIWGIRPVCUYQKI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 296.2, ALogP 4.21, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): NCC(c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)cc1
InChIKey: ABMWLOGCDSAWPT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 339.89, ALogP 5.58, HBA 2, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): NCC(OCc1ccc(Cl)cc1)c1ccccc1
InChIKey: KFVPLCBTGAXYHI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 261.75, ALogP 3.56, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CC(C)(C)C(N)/C=C/c1ccc(Cl)cc1Cl
InChIKey: IEJVKGOCPPYGHN-FNORWQNLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 258.19, ALogP 4.38, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): NCC(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: REEGNXUZOAFZKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 273.38, ALogP 4.44, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): c1ccc(CN2CCN(CCCSc3cc4ccccc4[nH]3)CC2)cc1
InChIKey: HQJHECLPPWWBMM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki >= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 365.55, ALogP 4.47, HBA 3, HBD 1, PSA 22.27, QED 0.49
Compound (SMILES): C[N+]1(CCO)Cc2sc3ccc(Cl)cc3c2C1
InChIKey: MCCRVVXXYSKXAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by liquid scintillation counting
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.79, ALogP 3.01, HBA 2, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Nc1ccccc1-3
InChIKey: LOMINHCQXDRUSO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells assessed as inhibition of forskolin-induced short-circuit current by voltage clamp electrophysiology assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.36, ALogP 4.57, HBA 7, HBD 1, PSA 74.1, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(I)o1)Nc1ccccc1-3
InChIKey: HFUIHFOYQSXLMC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells assessed as inhibition of forskolin-induced short-circuit current by voltage clamp electrophysiology assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 550.36, ALogP 4.41, HBA 7, HBD 1, PSA 74.1, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Oc1ccccc1-3
InChIKey: ABSSHLAHTVFMGJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells assessed as inhibition of forskolin-induced short-circuit current by voltage clamp electrophysiology assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 504.34, ALogP 4.53, HBA 7, HBD 0, PSA 71.3, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Oc1ccc([N+](=O)[O-])cc1-3
InChIKey: XERLRWOCXYTJQZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells assessed as inhibition of forskolin-induced short-circuit current by voltage clamp electrophysiology assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 549.34, ALogP 4.44, HBA 9, HBD 0, PSA 114.44, QED 0.24
Compound (SMILES): Cc1ccc(C2Oc3ccc([N+](=O)[O-])cc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIKey: IIZCJQFJPKOJCG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells assessed as inhibition of forskolin-induced short-circuit current by voltage clamp electrophysiology assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 484.47, ALogP 3.99, HBA 9, HBD 0, PSA 114.44, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc2c(c1)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1C(c1ccc(Br)o1)O2
InChIKey: IQTUORHYHHBSMV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells assessed as inhibition of forskolin-induced short-circuit current by voltage clamp electrophysiology assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 576.4, ALogP 4.71, HBA 9, HBD 0, PSA 97.6, QED 0.29
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(Br)o1)Oc1ccc(C(=O)O)cc1-3
InChIKey: GNHIGSRGYXEQEP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human wild-type CFTR expressed in FRT cells assessed as inhibition of forskolin-induced short-circuit current by voltage clamp electrophysiology assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.35, ALogP 4.23, HBA 8, HBD 1, PSA 108.6, QED 0.36
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
InChIKey: UXFHVEVFSFZCGS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 400.48, ALogP 4.96, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): Fc1ccc(N2CCN(CCCCn3ccc4ccccc43)CC2)cc1
InChIKey: KRXYVKJBVSRNHI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 351.47, ALogP 4.38, HBA 3, HBD 0, PSA 11.41, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1ccc3ccccc31)CC2
InChIKey: HDRNEAMIVJIRBJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 364.49, ALogP 4.5, HBA 4, HBD 0, PSA 26.63, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccc(F)cc3)c3ccccc31)CC2
InChIKey: SAUWBVJOXSKPQX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.58, ALogP 6.3, HBA 4, HBD 0, PSA 26.63, QED 0.29
Compound (SMILES): CNC1=Nc2cc(-c3ccccc3)sc2N2C(C)=CNC12
InChIKey: GKQQGICRIKPLES-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 296.4, ALogP 3.28, HBA 5, HBD 2, PSA 39.66, QED 0.85
Compound (SMILES): NC(=O)Nc1cc(-c2ccccc2)sc1C(N)=O
InChIKey: HKWYRLYHYBFHLL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 261.31, ALogP 2, HBA 3, HBD 3, PSA 98.21, QED 0.79
Compound (SMILES): CCC(c1ccc(O)c(OC)c1)c1cccc(O)c1O
InChIKey: SHJXYTKJNPPAHC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylcholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.32, ALogP 3.35, HBA 4, HBD 3, PSA 69.92, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2cc[n+]([O-])cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VSFNSAMXWDWLFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 473.75, ALogP 5.69, HBA 4, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cn1
InChIKey: XQIUOZXRVSDJGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 471.78, ALogP 6.76, HBA 4, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): Cc1c(C(=O)Nc2ccc(C)[n+](C)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.[I-]
InChIKey: UOOIATGLUVHGIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 486.81, ALogP 6.19, HBA 3, HBD 1, PSA 50.8, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCCCCCCCNS(C)(=O)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OEODGEHOQCFPAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 571.96, ALogP 6.04, HBA 5, HBD 2, PSA 93.09, QED 0.26
Compound (SMILES): Cc1c(C(=O)NCCCCCCCNS(N)(=O)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YGFOYDBZLKHHSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 572.95, ALogP 5.28, HBA 5, HBD 3, PSA 119.11, QED 0.26
Compound (SMILES): Cc1c(C(=O)NCC2CCC(CNS(C)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XCUGJBBEKXFPSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 583.97, ALogP 5.89, HBA 5, HBD 2, PSA 93.09, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCC2CCC(CNS(N)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RHPHCZQYECTNKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 584.96, ALogP 5.14, HBA 5, HBD 3, PSA 119.11, QED 0.34
Compound (SMILES): Cc1c(C(=O)NC[C@H]2CC[C@@H](CNS(C)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XCUGJBBEKXFPSM-HDICACEKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 583.97, ALogP 5.89, HBA 5, HBD 2, PSA 93.09, QED 0.35
Compound (SMILES): Nc1nc(N)nc(-c2ccc(Oc3ccccc3N)cc2)n1
InChIKey: MRYYFGCEGIUXMF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using IKKtide as substrate after 20 mins by [gamma-33P]-ATP based radiometric assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 294.32, ALogP 2.08, HBA 7, HBD 3, PSA 125.96, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3ccccc3)cc2)C1
InChIKey: SSUPGTNPEZPMHH-MOPGFXCFSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 336.44, ALogP 3.62, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3ccccc3)cc2)C1
InChIKey: LVMYACNRPQHLBX-UXHICEINSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human HeLa cell derived FAS preincubated for 60 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 10 mins by fluorescence method
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 364.49, ALogP 4.26, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CC(C)N1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: TYKPGRUYXMYNGZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 361.49, ALogP 3.77, HBA 5, HBD 1, PSA 44.29, QED 0.75
Compound (SMILES): CC(C)C1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: XRGDRBAOIBNRQZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 360.51, ALogP 5.11, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): CCCN1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: XCJNYXHURPREPK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 361.49, ALogP 3.77, HBA 5, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCN(C5CCCCC5)CC4)n3)cccc2c1
InChIKey: DPVZNLKVPWECGM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 401.56, ALogP 4.7, HBA 5, HBD 1, PSA 44.29, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: VWSPYGVSTWEEDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 361.45, ALogP 2.91, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: BJXFHKHIABEKFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 419.53, ALogP 4.3, HBA 6, HBD 1, PSA 70.59, QED 0.68
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCNCC4)n3)cccc2c1
InChIKey: XGFNUPSMSGUBHW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 319.41, ALogP 2.65, HBA 5, HBD 2, PSA 53.08, QED 0.77
Compound (SMILES): OCCN1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: DHFIEEAUWIMEDU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 363.47, ALogP 2.36, HBA 6, HBD 2, PSA 64.52, QED 0.7
Compound (SMILES): COCCN1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: DZIRKEXGKAKOQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 377.49, ALogP 3.01, HBA 6, HBD 1, PSA 53.52, QED 0.68
Compound (SMILES): CN1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: QNWZDUYKZZHAGJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 359.48, ALogP 3.43, HBA 5, HBD 1, PSA 44.29, QED 0.76
Compound (SMILES): CC1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: MPKJUPMKOWVRJN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 358.49, ALogP 4.91, HBA 4, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): CC(C)N1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: LEAAVIRMAKBSFE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 387.53, ALogP 4.21, HBA 5, HBD 1, PSA 44.29, QED 0.69
Compound (SMILES): CC(C)C1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: CVQHIOMRMRSNJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 386.54, ALogP 5.55, HBA 4, HBD 1, PSA 41.05, QED 0.6
Compound (SMILES): CCCN1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: DYOASIUUFDKCDY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 387.53, ALogP 4.21, HBA 5, HBD 1, PSA 44.29, QED 0.66
Compound (SMILES): c1ccc(C(Nc2ccnc(N3CCN(C4CCCCC4)CC3)n2)c2ccccc2)cc1
InChIKey: PUBPSPLUBMSJBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 427.6, ALogP 5.13, HBA 5, HBD 1, PSA 44.29, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: CCGCMKRPCWRKHM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 387.49, ALogP 3.35, HBA 5, HBD 1, PSA 61.36, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: ZSZJENSOCJBMJJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.57, ALogP 4.74, HBA 6, HBD 1, PSA 70.59, QED 0.61
Compound (SMILES): c1ccc(C(Nc2ccnc(N3CCNCC3)n2)c2ccccc2)cc1
InChIKey: PSBOCDRVKVEKLS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 345.45, ALogP 3.09, HBA 5, HBD 2, PSA 53.08, QED 0.74
Compound (SMILES): OCCN1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: FZADFPZVKLQJAL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 389.5, ALogP 2.79, HBA 6, HBD 2, PSA 64.52, QED 0.65
Compound (SMILES): COCCN1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: XMNROCANBHGXJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 403.53, ALogP 3.45, HBA 6, HBD 1, PSA 53.52, QED 0.62
Compound (SMILES): CCC(c1nc2sccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: DNQXAMSJBTVZOF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 474.63, ALogP 4.76, HBA 6, HBD 1, PSA 81.22, QED 0.38
Compound (SMILES): CCC(c1nc2snc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: NTQOGRLUBILFEL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 489.65, ALogP 4.46, HBA 7, HBD 1, PSA 94.11, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: SMFXSYMLJDHGIE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.67, ALogP 4.71, HBA 7, HBD 1, PSA 94.11, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ncccn3)n2)cc1
InChIKey: JFHYZQNXNHZARY-QGZVFWFLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.48, ALogP 2.94, HBA 7, HBD 0, PSA 73.14, QED 0.58
Compound (SMILES): Cc1cc(=O)[nH]nc1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: REOJELNRUGHANJ-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 1, PSA 58.22, QED 0.83