lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCCC2
InChIKey: ZYVJJXKJIKGMMS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 2673.01 nM (pChEMBL 5.570000171661377)
Descriptors: MW 355.48, ALogP 3.38, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCCC2
InChIKey: RXRWWFXXATZQFX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 16069.41 nM (pChEMBL 4.789999961853027)
Descriptors: MW 327.43, ALogP 2.6, HBA 5, HBD 0, PSA 47.36, QED 0.79
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCCC3
InChIKey: DNOBRQKRZLULQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 42.95 nM (pChEMBL 7.369999885559082)
Descriptors: MW 329.44, ALogP 2.84, HBA 5, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCCC2
InChIKey: OHYQAMLTLFYMHA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 5482.77 nM (pChEMBL 5.260000228881836)
Descriptors: MW 389.5, ALogP 3.56, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCCC2
InChIKey: NOIILUZHCRLIDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 59020.11 nM (pChEMBL 4.230000019073486)
Descriptors: MW 324.38, ALogP 2.4, HBA 6, HBD 0, PSA 61.94, QED 0.68
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCCCC2
InChIKey: DYDMQTJZQBAGEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 43.05 nM (pChEMBL 7.369999885559082)
Descriptors: MW 355.48, ALogP 3.38, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCCCC2
InChIKey: UHHRCQCMWYTYSN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 1803.02 nM (pChEMBL 5.739999771118164)
Descriptors: MW 369.51, ALogP 3.77, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCCCC2
InChIKey: CPAVPSHQFQQOQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 12189.9 nM (pChEMBL 4.909999847412109)
Descriptors: MW 341.46, ALogP 2.99, HBA 5, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: KNXGHTSSGIZTSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 50.58 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.47, ALogP 3.23, HBA 5, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCCCC2
InChIKey: GIAHRJPZCNIJBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 3026.91 nM (pChEMBL 5.519999980926514)
Descriptors: MW 403.53, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCCCC2
InChIKey: IEJALPDEEYDFTC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 59703.53 nM (pChEMBL 4.21999979019165)
Descriptors: MW 338.41, ALogP 2.79, HBA 6, HBD 0, PSA 61.94, QED 0.67
Compound (SMILES): O=c1c2cc(OCCCCCCCCCN3CCCCC3)ccc2nc2n1CCC2
InChIKey: KYOYXRRRLHKOKN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 411.59, ALogP 4.94, HBA 5, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): CCOC(=O)c1cccc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)n1
InChIKey: SEOMUFTWAUVWQZ-DICHSLLOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1cccc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)n1
InChIKey: SEOMUFTWAUVWQZ-HVIPQOSHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1ccnc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)c1
InChIKey: XUEDXKOJFFAPRP-DICHSLLOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-499 displacement binding analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1ccnc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)c1
InChIKey: XUEDXKOJFFAPRP-HVIPQOSHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1cncc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)c1
InChIKey: LCZYYOYHXREMSJ-WXGMZPBLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1cncc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)c1
InChIKey: LCZYYOYHXREMSJ-ZUKKLESISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1ccc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)nc1
InChIKey: YGHVDZPXFIJELZ-DICHSLLOSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): CCOC(=O)c1ccc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)nc1
InChIKey: YGHVDZPXFIJELZ-HVIPQOSHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level by fluorescence analysis
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 561.62, ALogP 5.18, HBA 7, HBD 3, PSA 113.51, QED 0.24
Compound (SMILES): Cn1cc([C@@]2(c3cccc(C(=O)O)n3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: SJPXJRVMKATQCT-HLADLETHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-499 displacement binding analysis
Measurement: IC50 = 8703 nM (pChEMBL 5.059999942779541)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): Cn1cc([C@@]2(c3cc(C(=O)O)ccn3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: UHWQSESKOKODEV-HLADLETHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-499 displacement binding analysis
Measurement: IC50 = 19560 nM (pChEMBL 4.710000038146973)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): Cn1cc([C@@]2(c3cncc(C(=O)O)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: SWKJCRBTZSASTH-FYBSXPHGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-499 displacement binding analysis
Measurement: IC50 = 11990 nM (pChEMBL 4.920000076293945)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): Cn1cc([C@@]2(c3ccc(C(=O)O)cn3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: USKMQJPSLXOQLF-HLADLETHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human recombinant SSTR3 expressed in CHO cell membranes incubated for 60 to 90 mins by radioligand binding assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 533.57, ALogP 4.7, HBA 6, HBD 4, PSA 124.51, QED 0.25
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3occc3c2)C1
InChIKey: YSXLAKJPPGTIOK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3ccoc3c2)C1
InChIKey: FKCXCDFQELSYLK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1Cc2ccccc2C(c2cc3ccccc3o2)C1
InChIKey: HXJTYROTEDEIBT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1Cc2ccccc2C(c2cccc3ccoc23)C1
InChIKey: SCNQXZMXILXZRI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3sccc3c2)C1
InChIKey: MHFUBIDIXOMIAL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1Cc2ccccc2C(c2cc3ccccc3s2)C1
InChIKey: OADBNBUTUOPDJD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1Cc2ccccc2C(c2cccc3sccc23)C1
InChIKey: RLPCKFFTXOAFOK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 279.41, ALogP 4.48, HBA 2, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3[nH]ccc3c2)C1
InChIKey: AAHLCKVWZXFMPB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 262.36, ALogP 3.75, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3cc[nH]c3c2)C1
InChIKey: CUFCKDTWFRBJEK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 262.36, ALogP 3.75, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3[nH]ncc3c2)C1
InChIKey: JRUNWUCFSINWFW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 263.34, ALogP 3.14, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3cn[nH]c3c2)C1
InChIKey: DYQBWKPHLQJDJC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 263.34, ALogP 3.14, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CN1Cc2ccccc2C(c2ccc3cnsc3c2)C1
InChIKey: AQEBNLPGUGBPPZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 280.4, ALogP 3.87, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN(C)Cc1c(C(=O)NCCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)nc2ccccn12
InChIKey: WMXFRQFMQHQCBJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from chimeric human D3 receptor possessing extracellular loop II of D2 receptor expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 560.67, ALogP 3.83, HBA 8, HBD 1, PSA 81.9, QED 0.4
Compound (SMILES): CN(C)Cc1cccc2nc(C(=O)NCCCCN3CCN(c4cc(C(F)(F)F)nc(C(C)(C)C)n4)CC3)cn12
InChIKey: JUJJUAKPUFHLKF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from chimeric human D3 receptor possessing extracellular loop II of D2 receptor expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 560.67, ALogP 3.83, HBA 8, HBD 1, PSA 81.9, QED 0.4
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)[C@H]3CC[C@H](c4ccccc4)CC3)CC2)cc(C(F)(F)F)n1
InChIKey: IHTMZOURUQYLLI-RQNOJGIXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhibition of pergolide-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 545.69, ALogP 5.79, HBA 5, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIKey: KILGJUZHPOSPFN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 293.44, ALogP 4.79, HBA 2, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIKey: DELHGKQNJWIBFE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 309.43, ALogP 4.49, HBA 3, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CN1Cc2cc(O)ccc2C(c2ccc3sccc3c2)C1
InChIKey: ZDZGDSLKDOSHHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 295.41, ALogP 4.18, HBA 3, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CN(C)Cc1ccc2c(c1)CN(C)CC2c1ccc2sccc2c1
InChIKey: BDLAKWIEWPJWSY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 336.5, ALogP 4.54, HBA 3, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2[C@@H](c2ccc3sccc3c2)C1
InChIKey: QLQQUDCJVQOCBW-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.51, ALogP 4.32, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2C(c2ccc3sccc3c2)C1
InChIKey: QLQQUDCJVQOCBW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 364.51, ALogP 4.32, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CN1Cc2cc(N3CCOCC3)ccc2C(c2cc3ccccc3s2)C1
InChIKey: ZRXUBWRDOKMUIN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.51, ALogP 4.32, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): CN1Cc2cc(N3CCCCC3)ccc2C(c2cc3ccccc3s2)C1
InChIKey: ULLMROULDBOCOZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: In order to evaluate the relative affinity of the various compounds at the NE, DA and 5HT transporters, HEK293E cell lines were developed to express each of the three human transporters. cDNAs containing the complete coding regions of each transporter were amplified by PCR from human brain libraries. The cDNAs contained in pCRII vectors were sequenced to verify their identity and then subcloned into an Epstein-Barr virus based expression plasmid (Shen et al., Gene 156:235-239 (1995), which is hereby incorporated by reference in its entirety). This plasmid containing the coding sequence for one of the human transporters was transfected into HEK93E cells. Successful transfection was verified by the ability of known reuptake blockers to inhibit the uptake of tritiated NE, DA or 5HT.For binding, cells were homogenized, centrifuged, and then resuspended in incubation buffer (5 mM Tris, 120 mM NaCl, 5 mM KCl, pH 7.4). Then, the appropriate radioligand was added.
Measurement: Ki = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 362.54, ALogP 5.47, HBA 3, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CN1Cc2cc(NCCO)ccc2C(c2ccc3sccc3c2)C1
InChIKey: AKCCORFIPGKYKO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 338.48, ALogP 3.88, HBA 4, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccccc2)cc1
InChIKey: RPRQANPMHNCYGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 370.41, ALogP 0.35, HBA 5, HBD 4, PSA 147.46, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: MTFPIMOQHHYBBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 388.4, ALogP 0.49, HBA 5, HBD 4, PSA 147.46, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: SBFNIWKGJOSMEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 404.86, ALogP 1, HBA 5, HBD 4, PSA 147.46, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: GGJUMCWGRMWAST-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 449.31, ALogP 1.11, HBA 5, HBD 4, PSA 147.46, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LHWDKMHEPGNLOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 384.44, ALogP 0.66, HBA 5, HBD 4, PSA 147.46, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZCAQMQIJBXYWCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 415.41, ALogP 0.26, HBA 7, HBD 4, PSA 190.6, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: UZDWRDBTUKXZLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 449.85, ALogP 0.91, HBA 7, HBD 4, PSA 190.6, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XLWRSEWDCQYEBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 400.44, ALogP 0.36, HBA 6, HBD 4, PSA 156.69, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SLXISPBWGNJGMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 427.46, ALogP 0.31, HBA 6, HBD 5, PSA 176.56, QED 0.41
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)N[C@H](C(=O)O)C[S+]([O-])CC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
InChIKey: FLHQMWMGVZBTDD-MDIBYZQYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 625.66, ALogP -3.5, HBA 10, HBD 10, PSA 296.19, QED 0.06
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1
InChIKey: CQDWPOURVPAZAM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 364.41, ALogP -0.52, HBA 5, HBD 6, PSA 170.29, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)[C@H]1CC[C@H](C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)O1
InChIKey: PHEVJJQFTPBWBA-CJRSTVEYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 598.66, ALogP 1.59, HBA 8, HBD 7, PSA 214.19, QED 0.09
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N[C@@H](CC(=O)O)c2ccccc2)nn1
InChIKey: YVGFDNFQFUSINK-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 373.42, ALogP 0.03, HBA 6, HBD 5, PSA 159.01, QED 0.22
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC2CCCCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: HIKCELHIZSKMGI-LJAQVGFWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 626.71, ALogP 4.72, HBA 6, HBD 5, PSA 165.75, QED 0.15
Compound (SMILES): C=Cc1cnc(NC[C@@H]2C[C@]3(CC(C(=O)NC[C@H](NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)O)=NO3)CN2C(=O)OCCCC)[nH]1
InChIKey: YQOFOSAJQMWIAT-RSDZZNSJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 659.77, ALogP 2.46, HBA 10, HBD 5, PSA 204.41, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIKey: CXHCNOMGODVIKB-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 595.73, ALogP 3.08, HBA 10, HBD 4, PSA 158.67, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: YDHAGPCZRFQPOI-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1
InChIKey: CQDWPOURVPAZAM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.41, ALogP -0.52, HBA 5, HBD 6, PSA 170.29, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)[C@H]1CC[C@H](C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)O1
InChIKey: PHEVJJQFTPBWBA-CJRSTVEYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 598.66, ALogP 1.59, HBA 8, HBD 7, PSA 214.19, QED 0.09
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N[C@@H](CC(=O)O)c2ccccc2)nn1
InChIKey: YVGFDNFQFUSINK-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 373.42, ALogP 0.03, HBA 6, HBD 5, PSA 159.01, QED 0.22
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC2CCCCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: HIKCELHIZSKMGI-LJAQVGFWSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 626.71, ALogP 4.72, HBA 6, HBD 5, PSA 165.75, QED 0.15
Compound (SMILES): C=Cc1cnc(NC[C@@H]2C[C@]3(CC(C(=O)NC[C@H](NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)O)=NO3)CN2C(=O)OCCCC)[nH]1
InChIKey: YQOFOSAJQMWIAT-RSDZZNSJSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 659.77, ALogP 2.46, HBA 10, HBD 5, PSA 204.41, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIKey: CXHCNOMGODVIKB-VWLOTQADSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 595.73, ALogP 3.08, HBA 10, HBD 4, PSA 158.67, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: YDHAGPCZRFQPOI-NRFANRHFSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alphavbeta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1
InChIKey: CQDWPOURVPAZAM-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-based ELISA
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 364.41, ALogP -0.52, HBA 5, HBD 6, PSA 170.29, QED 0.17
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC2CCCCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: HIKCELHIZSKMGI-LJAQVGFWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 626.71, ALogP 4.72, HBA 6, HBD 5, PSA 165.75, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIKey: CXHCNOMGODVIKB-VWLOTQADSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at alpha5beta1 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 595.73, ALogP 3.08, HBA 10, HBD 4, PSA 158.67, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: YDHAGPCZRFQPOI-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-based ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1
InChIKey: CQDWPOURVPAZAM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alphavbeta1 integrin receptor (unknown origin) by cell-based ELISA
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 364.41, ALogP -0.52, HBA 5, HBD 6, PSA 170.29, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIKey: CXHCNOMGODVIKB-VWLOTQADSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at alphavbeta6 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 595.73, ALogP 3.08, HBA 10, HBD 4, PSA 158.67, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: YDHAGPCZRFQPOI-NRFANRHFSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-based ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: ZNPDAYJZIRPRFQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by IMAP FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 441.49, ALogP 4.1, HBA 6, HBD 1, PSA 101.07, QED 0.47
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1
InChIKey: CQDWPOURVPAZAM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at alphavbeta5 integrin receptor (unknown origin) by cell-based ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 364.41, ALogP -0.52, HBA 5, HBD 6, PSA 170.29, QED 0.17