lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: BTWVWABAWDKQNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 560.54, ALogP 6.18, HBA 6, HBD 4, PSA 125.11, QED 0.19
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)CCC1CCN(Cc2ccccc2)CC1
InChIKey: ATRSFRGWPPYVGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate
Measurement: IC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 452.6, ALogP 4.96, HBA 5, HBD 1, PSA 63.39, QED 0.47
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibronectin binding to alphaVbeta6 isolated form human HT-29 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3ccc(F)cc3)CC2)nc1
InChIKey: KERODJLVCVZLOA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 327.45, ALogP 3.67, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]clonidine from human adrenergic-alpha2A receptor by PDSP assay
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
InChIKey: GXZWKZAOGQRNTL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human recombinant SERT expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: BTWVWABAWDKQNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 560.54, ALogP 6.18, HBA 6, HBD 4, PSA 125.11, QED 0.19
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to alpha4bbeta1 isolated from human Jurkat E6.1 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3ccc(F)cc3)CC2)nc1
InChIKey: KERODJLVCVZLOA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.45, ALogP 3.67, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]clonidine from human adrenergic-alpha2C receptor by PDSP assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
InChIKey: GXZWKZAOGQRNTL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human cloned ERG expressed in CHO cells assessed as inhibition of potassium channel current by automated patch clamp assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: BTWVWABAWDKQNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 560.54, ALogP 6.18, HBA 6, HBD 4, PSA 125.11, QED 0.19
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3ccc(F)cc3)CC2)nc1
InChIKey: KERODJLVCVZLOA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.45, ALogP 3.67, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]clonidine from human adrenergic-alpha2C receptor by PDSP assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
InChIKey: GXZWKZAOGQRNTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 487.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: BTWVWABAWDKQNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of (S)-3-(3-(5-acrylamido-6-(3-(5-(2-methyl-5-(3-(trifluoromethyl)benzamido)benzamido)pyrimidin-2-ylamino)phenylamino)-6-oxohexylamino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide binding to BLK in human NAMALVA cells preincubated for 1 hr followed by compound washout for three times and treated with probe for 1 hr by competitive labeling assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 560.54, ALogP 6.18, HBA 6, HBD 4, PSA 125.11, QED 0.19
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3ccc(F)cc3)CC2)nc1
InChIKey: KERODJLVCVZLOA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay
Measurement: Ki = 3264 nM (pChEMBL 5.489999771118164)
Descriptors: MW 327.45, ALogP 3.67, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by PDSP assay
Measurement: Ki = 2773 nM (pChEMBL 5.559999942779541)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
InChIKey: GXZWKZAOGQRNTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO-K1 cell membrane after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 487.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: BTWVWABAWDKQNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of (S)-3-(3-(5-acrylamido-6-(3-(5-(2-methyl-5-(3-(trifluoromethyl)benzamido)benzamido)pyrimidin-2-ylamino)phenylamino)-6-oxohexylamino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide binding to BTK in human NAMALVA cells preincubated for 1 hr followed by compound washout for three times and treated with probe for 1 hr by competitive labeling assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 560.54, ALogP 6.18, HBA 6, HBD 4, PSA 125.11, QED 0.19
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3ccc(F)cc3)CC2)nc1
InChIKey: KERODJLVCVZLOA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 327.45, ALogP 3.67, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET by PDSP assay
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
InChIKey: GXZWKZAOGQRNTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 487.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: BTWVWABAWDKQNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM antibody stimulated human Ramos cells assessed as BTK autophosphorylation at Tyr233 residue preincubated for 1 hr followed by antibody stimulation by Western blot analysis
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 560.54, ALogP 6.18, HBA 6, HBD 4, PSA 125.11, QED 0.19
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin) by PDSP assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
InChIKey: GXZWKZAOGQRNTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant D2 receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: BTWVWABAWDKQNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM antibody stimulated human Ramos cells assessed as PLCgamma2 phosphorylation preincubated for 1 hr followed by antibody stimulation by Western blot analysis
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 560.54, ALogP 6.18, HBA 6, HBD 4, PSA 125.11, QED 0.19
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin) by PDSP assay
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: EC50 = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: EC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta5 in human MCF7 cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta5 in human MCF7 cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MNDNLZYZPARUJP-FVGYRXGTSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.25, ALogP 0.36, HBA 4, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MNDNLZYZPARUJP-FVGYRXGTSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at alphaVbeta6 in human HT-29 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.25, ALogP 0.36, HBA 4, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at alphaVbeta6 in human HT-29 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MNDNLZYZPARUJP-FVGYRXGTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.25, ALogP 0.36, HBA 4, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Agonist activity at alpha2bbeta3 in human HEL cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MNDNLZYZPARUJP-FVGYRXGTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Agonist activity at alpha2bbeta3 in human HEL cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.25, ALogP 0.36, HBA 4, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Agonist activity at alpha2bbeta3 in human HEL cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MNDNLZYZPARUJP-FVGYRXGTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.25, ALogP 0.36, HBA 4, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MNDNLZYZPARUJP-FVGYRXGTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.25, ALogP 0.36, HBA 4, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MNDNLZYZPARUJP-FVGYRXGTSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Agonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as increase in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.25, ALogP 0.36, HBA 4, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in HEK293 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Agonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as increase in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MNDNLZYZPARUJP-FVGYRXGTSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.25, ALogP 0.36, HBA 4, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphaVbeta5 isolated form human mCf7 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to alphaVbeta6 isolated form human HT-29 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibronectin binding to human recombinant alphaVbeta3 expressed in HEK293 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of fibronectin binding to alpha4bbeta1 isolated from human Jurkat E6.1 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphaVbeta5 isolated form human mCf7 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 103.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of fibronectin binding to alphaVbeta6 isolated form human HT-29 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of fibronectin binding to alpha4bbeta1 isolated from human Jurkat E6.1 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(Oc2ccc3c(c2)B(O)OC3)c(F)c1
InChIKey: TUWUQFIFQVYZSK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of GST-tagged ROCK1 (1 to 535 residues) (unknown origin) using S6-peptide as substrate preincubated for 15 mins followed by 33P-ATP addition and measured after 120 mins by scintillation counter analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 273.07
Compound (SMILES): NCc1ccc(Oc2ccc3c(c2)B(O)OC3)c(Cl)c1
InChIKey: ZBLBFNKPCNPVLW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of GST-tagged ROCK1 (1 to 535 residues) (unknown origin) using S6-peptide as substrate preincubated for 15 mins followed by 33P-ATP addition and measured after 120 mins by scintillation counter analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 289.53
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3c(F)cccc3Cl)nnc12
InChIKey: BXKLAYQKTVKJCY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: In Vitro Assay PDE2A: Human recombinant PDE2A (hPDE2A) was expressed in Sf9 cells using a recombinant rPDE10A baculovirus construct. Cells were harvested after 48 h of infection and the hPDE2A protein was purified by metal chelate chromatography on Ni-sepharose 6FF. Tested compounds were dissolved and diluted in 100% DMSO to a concentration 100 fold of the final concentration in the assay. Compound dilutions (0.4 μl) were added in 384 well plates to 20 μl of incubation buffer (50 mM Tris pH 7.8, 8.3 mM MgCl2, 1.7 mM EGTA). 10 μl of hPDE2A enzyme in incubation buffer was added and the reaction was started by addition of 10 μl substrate to a final concentration of 10 M cGMP and 0.01 μCi 3H-cGMP. The reaction was incubated for 45 minutes at room temperature. After incubation, the reaction was stopped with 20 μl of stop solution consisting of 17.8 mg/ml PDE SPA scintillation proximity assay) beads supplemented with 200 mM ZnCl2. After sedimentation of the beads during 30 minutes the radioactivity was measured in a Perkin Elmer Topcount scintillation counter and results were expressed as cpm. For blanc values the enzyme was omitted from the reaction and replaced by incubation buffer. Control values were obtained by addition of a final concentration of 1% DMSO instead of compound. A best fit curve is fitted by a minimum sum of squares method to the plot of % of control value subtracted with blanc value versus compound concentration and the half maximal inhibitory concentration (IC50) value is derived from this curve.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.87, ALogP 3.88, HBA 6, HBD 0, PSA 55.55, QED 0.51
Compound (SMILES): CC1CCC(Nc2cccc3c2CCC3)=N1
InChIKey: HRZOPOFYPWUPEJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: I1 Receptor Binding Assay: Binding assays were performed at 37° C. using [125I]LNP 911 as radioligand following the general procedure described but adapted to washed whole platelets (Greney, H.; Urosevic, D.; Schann, S.; Dupuy, L.; Bruban, V.; Ehrhardt, J,-D.; Bousquet, P.; Dontenwill, M. [125I]2-(2-Chloro-4-iodo-phenylamino)-5-methyl-pyrroline (LNP911), a High-Affinity Radioligand Selective for I1 Imidazoline Receptors. Mol. Pharmacol. 2002, 62, 181-191).Incubation was initiated through the addition of 900 to 950 ul of platelet suspension at a concentration of 500000/ul in a final volume of 1 ml Tyrode albumin and was performed at 37° C. for 5 min (equilibrium conditions). The competitive assays were conducted using a single concentration of radioligand (50 uM, 200 000 cpm), in the presence of increasing concentrations of suitable non-labelled ligand. Non-specific binding was determined by the binding of [125I]LNP 911 in the presence of 100 nM of non-labelled LNP 911 and represented about 10% of total radioactivity when 50 uM of [125I]LNP 911 were used. The reaction was halted by rapid vacuum filtration through GF/C fibre glass filters followed by five rapid washings of the filters with 3 ml of ice-cold Tyrode (137 nM NaCl, 2.7 nM KCl, 12 nM NaHCO3, 0.36 nM NaH2PO4, pH 7.35). Radioactivity was measured using a gamma counter (Wallac 1410).
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 214.31, ALogP 3.17, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): CC1CCC(Nc2ccc(Cl)c3c2CCC3)=N1
InChIKey: QCNRKVGZPICBID-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: I1 Receptor Binding Assay: Binding assays were performed at 37° C. using [125I]LNP 911 as radioligand following the general procedure described but adapted to washed whole platelets (Greney, H.; Urosevic, D.; Schann, S.; Dupuy, L.; Bruban, V.; Ehrhardt, J,-D.; Bousquet, P.; Dontenwill, M. [125I]2-(2-Chloro-4-iodo-phenylamino)-5-methyl-pyrroline (LNP911), a High-Affinity Radioligand Selective for I1 Imidazoline Receptors. Mol. Pharmacol. 2002, 62, 181-191).Incubation was initiated through the addition of 900 to 950 ul of platelet suspension at a concentration of 500000/ul in a final volume of 1 ml Tyrode albumin and was performed at 37° C. for 5 min (equilibrium conditions). The competitive assays were conducted using a single concentration of radioligand (50 uM, 200 000 cpm), in the presence of increasing concentrations of suitable non-labelled ligand. Non-specific binding was determined by the binding of [125I]LNP 911 in the presence of 100 nM of non-labelled LNP 911 and represented about 10% of total radioactivity when 50 uM of [125I]LNP 911 were used. The reaction was halted by rapid vacuum filtration through GF/C fibre glass filters followed by five rapid washings of the filters with 3 ml of ice-cold Tyrode (137 nM NaCl, 2.7 nM KCl, 12 nM NaHCO3, 0.36 nM NaH2PO4, pH 7.35). Radioactivity was measured using a gamma counter (Wallac 1410).
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 248.76, ALogP 3.82, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): CC1CN=C(Nc2ccc(Cl)c3c2CCC3)C1
InChIKey: SMCWDBIRMCZOJC-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: I1 Receptor Binding Assay: Binding assays were performed at 37° C. using [125I]LNP 911 as radioligand following the general procedure described but adapted to washed whole platelets (Greney, H.; Urosevic, D.; Schann, S.; Dupuy, L.; Bruban, V.; Ehrhardt, J,-D.; Bousquet, P.; Dontenwill, M. [125I]2-(2-Chloro-4-iodo-phenylamino)-5-methyl-pyrroline (LNP911), a High-Affinity Radioligand Selective for I1 Imidazoline Receptors. Mol. Pharmacol. 2002, 62, 181-191).Incubation was initiated through the addition of 900 to 950 ul of platelet suspension at a concentration of 500000/ul in a final volume of 1 ml Tyrode albumin and was performed at 37° C. for 5 min (equilibrium conditions). The competitive assays were conducted using a single concentration of radioligand (50 uM, 200 000 cpm), in the presence of increasing concentrations of suitable non-labelled ligand. Non-specific binding was determined by the binding of [125I]LNP 911 in the presence of 100 nM of non-labelled LNP 911 and represented about 10% of total radioactivity when 50 uM of [125I]LNP 911 were used. The reaction was halted by rapid vacuum filtration through GF/C fibre glass filters followed by five rapid washings of the filters with 3 ml of ice-cold Tyrode (137 nM NaCl, 2.7 nM KCl, 12 nM NaHCO3, 0.36 nM NaH2PO4, pH 7.35). Radioactivity was measured using a gamma counter (Wallac 1410).
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 248.76, ALogP 3.68, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): Cc1ccc(NC2=NCC(C)C2)c2c1CCC2
InChIKey: PHXOKCNYNWMEBG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: I1 Receptor Binding Assay: Binding assays were performed at 37° C. using [125I]LNP 911 as radioligand following the general procedure described but adapted to washed whole platelets (Greney, H.; Urosevic, D.; Schann, S.; Dupuy, L.; Bruban, V.; Ehrhardt, J,-D.; Bousquet, P.; Dontenwill, M. [125I]2-(2-Chloro-4-iodo-phenylamino)-5-methyl-pyrroline (LNP911), a High-Affinity Radioligand Selective for I1 Imidazoline Receptors. Mol. Pharmacol. 2002, 62, 181-191).Incubation was initiated through the addition of 900 to 950 ul of platelet suspension at a concentration of 500000/ul in a final volume of 1 ml Tyrode albumin and was performed at 37° C. for 5 min (equilibrium conditions). The competitive assays were conducted using a single concentration of radioligand (50 uM, 200 000 cpm), in the presence of increasing concentrations of suitable non-labelled ligand. Non-specific binding was determined by the binding of [125I]LNP 911 in the presence of 100 nM of non-labelled LNP 911 and represented about 10% of total radioactivity when 50 uM of [125I]LNP 911 were used. The reaction was halted by rapid vacuum filtration through GF/C fibre glass filters followed by five rapid washings of the filters with 3 ml of ice-cold Tyrode (137 nM NaCl, 2.7 nM KCl, 12 nM NaHCO3, 0.36 nM NaH2PO4, pH 7.35). Radioactivity was measured using a gamma counter (Wallac 1410).
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 228.34, ALogP 3.33, HBA 2, HBD 1, PSA 24.39, QED 0.78
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCNCC3)c2n1
InChIKey: IUPLKUVOUGTMRW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 362.48, ALogP 2.05, HBA 7, HBD 3, PSA 110.85, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(OC[C@H]3CCCNC3)n2)cn1
InChIKey: FDZBZSBLRVVIGJ-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.45, ALogP 2.53, HBA 7, HBD 1, PSA 76.06, QED 0.75
Compound (SMILES): CCCCCCCCc1ccc(-c2noc([C@H]3CCCN3C(=N)N)n2)cc1
InChIKey: JUZGDDYZTNXXNG-GOSISDBHSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant SK2 (unknown origin) expressed in Sf9 cells assessed as [33P]S1P formation using D-erythro sphingosine as substrate and gamma[33P]ATP by liquid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.51, ALogP 4.67, HBA 4, HBD 2, PSA 92.03, QED 0.38
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCNCC2)CC1
InChIKey: RUCWXMRMXGLFKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Competition Assay: Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax and the Hill Coefficient of [3H]-GR113808, obtained in our experimental conditions, are consistent with those published in the literature. For that purpose, 7.5 μg/μL membrane preparation samples are incubated in duplicate (50 mM HEPES buffer, pH 7.4, +37° C.) at +37° C. for 30 minutes, in the presence of 7 increasing concentrations (0.05-1.5 nM, 200 μl of final volume) of [3H]-GR113808 (Grossman et al., 1993). Using a Brandel Cell Harvester, the binding of the radioligand with the proteins is interrupted by rapid filtration of the incubation medium through a filter strip (WHATMAN GF/B FP-100) pre-incubated in polyethylenimine (PEI 0.5% in water); filtration is followed by 3 rinses with 4 ml of 50 mM HEPES buffer, pH 7.4, at +4° C. The non-specific binding of [3H]-GR113808 is quantified in the presence of 30 μM of serotonin, specific binding thus being estimated as the difference: (binding in the absence of serotonin)−(binding in the presence of serotonin).
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 393.96, ALogP 3.61, HBA 5, HBD 2, PSA 67.59, QED 0.55