lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1Cc2ccc(Nc3nc4c(NCc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2C1
InChIKey: BPBXDXBTPQWBBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 109.77 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.59, ALogP 3.43, HBA 8, HBD 2, PSA 94.87, QED 0.42
Compound (SMILES): CN1Cc2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2C1
InChIKey: XDNCIFYMMJWWTA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 816.14 nM (pChEMBL 6.090000152587891)
Descriptors: MW 419.51, ALogP 3.49, HBA 7, HBD 1, PSA 79.6, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(NCc5cccc(N(C)S(C)(=O)=O)c5)cccn4n3)cc2)CC1
InChIKey: CTYCHUJGUDUIAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 3238.72 nM (pChEMBL 5.489999771118164)
Descriptors: MW 520.66, ALogP 3.23, HBA 9, HBD 2, PSA 98.11, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(NCC5CCCN5S(C)(=O)=O)cccn4n3)cc2)CC1
InChIKey: SOKIHLFCLQOZGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 11.63 nM (pChEMBL 7.929999828338623)
Descriptors: MW 484.63, ALogP 2.06, HBA 9, HBD 2, PSA 98.11, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(Nc5ccccc5CN(C)S(C)(=O)=O)cccn4n3)cc2)CC1
InChIKey: DUEHFNZJWLDLBA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 520.66, ALogP 3.36, HBA 9, HBD 2, PSA 98.11, QED 0.37
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(Nc5ccccc5CN(C)S(C)(=O)=O)cccn4n3)c2)CC1
InChIKey: OCIVFVLUSMCSQC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 520.66, ALogP 3.36, HBA 9, HBD 2, PSA 98.11, QED 0.37
Compound (SMILES): CN(Cc1ccccc1Nc1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12)S(C)(=O)=O
InChIKey: ITLQJJUECDTTJJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 535.67, ALogP 4.08, HBA 9, HBD 2, PSA 104.1, QED 0.3
Compound (SMILES): CN1CCC(c2ccc(Nc3nc4c(Nc5ccccc5CN(C)S(C)(=O)=O)cccn4n3)cc2)CC1
InChIKey: PQMQIOLFJSAPGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 679.34 nM (pChEMBL 6.170000076293945)
Descriptors: MW 519.68, ALogP 4.42, HBA 8, HBD 2, PSA 94.87, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5cccc(CN(C)S(C)(=O)=O)c5)cccn4n3)cc2)CC1
InChIKey: PRWKEOMWFRTULJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 505.65, ALogP 3.28, HBA 8, HBD 1, PSA 86.08, QED 0.41
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5cccc(CN(C)S(C)(=O)=O)c5)cccn4n3)c2)CC1
InChIKey: DKEWGUUKVYCSAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 247.06 nM (pChEMBL 6.610000133514404)
Descriptors: MW 505.65, ALogP 3.28, HBA 8, HBD 1, PSA 86.08, QED 0.41
Compound (SMILES): CN(Cc1cccc(-c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)c1)S(C)(=O)=O
InChIKey: YCKHWUPMSDZLDQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2999 nM (pChEMBL 5.519999980926514)
Descriptors: MW 520.66, ALogP 4.01, HBA 8, HBD 1, PSA 92.07, QED 0.34
Compound (SMILES): CN1CCC(c2ccc(Nc3nc4c(-c5cccc(CN(C)S(C)(=O)=O)c5)cccn4n3)cc2)CC1
InChIKey: HBWXPYGLVGQEFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 215.49 nM (pChEMBL 6.670000076293945)
Descriptors: MW 504.66, ALogP 4.34, HBA 7, HBD 1, PSA 82.84, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: UHBIUCJTDPEIOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 548.67, ALogP 4.6, HBA 9, HBD 1, PSA 109.14, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: RMAYSBGRCBTAOI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 547.68, ALogP 5.66, HBA 8, HBD 1, PSA 105.9, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCNCC5)c4)nc23)cc1
InChIKey: QZQNIZMXGYSGDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 448.55, ALogP 2.95, HBA 8, HBD 2, PSA 91.63, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(CC(N)=O)CC5)c4)nc23)cc1
InChIKey: WCLOWWVLZUYBIT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 6499 nM (pChEMBL 5.190000057220459)
Descriptors: MW 505.6, ALogP 2.15, HBA 9, HBD 2, PSA 125.93, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(C5CCN(CC(N)=O)CC5)c4)nc23)cc1
InChIKey: AIJVXAYSTVLGQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.62, ALogP 3.21, HBA 8, HBD 2, PSA 122.69, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(N(C)Cc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1
InChIKey: OWEREPUIVDJBJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 51.06 nM (pChEMBL 7.289999961853027)
Descriptors: MW 534.69, ALogP 3.26, HBA 9, HBD 1, PSA 89.32, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H](c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)[C@@H](O)C1
InChIKey: XBHAPFBFXQNEGQ-ZCYQVOJMSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 2992.43 nM (pChEMBL 5.519999980926514)
Descriptors: MW 563.68, ALogP 4.63, HBA 9, HBD 2, PSA 126.13, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(CCCF)CC5)c4)nc23)cc1
InChIKey: XNGWQWVRZWNYJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 164.57 nM (pChEMBL 6.78000020980835)
Descriptors: MW 508.62, ALogP 4.03, HBA 8, HBD 1, PSA 82.84, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc([C@@H]5CCNC[C@@H]5O)c4)nc23)cc1
InChIKey: MSNORUVLASMWBP-UNMCSNQZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 463.56, ALogP 2.98, HBA 8, HBD 3, PSA 108.62, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(C#Cc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1
InChIKey: USDFFZWOOPVYAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 515.64, ALogP 3.02, HBA 8, HBD 1, PSA 86.08, QED 0.41
Compound (SMILES): CS(=O)(=O)CCN1CCC(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: VAUHRGCAUAQDDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 553.71, ALogP 3.77, HBA 9, HBD 1, PSA 113.74, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc([C@@H]5CCN(CC(N)=O)C[C@@H]5O)c4)nc23)cc1
InChIKey: CGPMWUPWDLVLFB-GMAHTHKFSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 520.62, ALogP 2.18, HBA 9, HBD 3, PSA 142.92, QED 0.34
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(C#Cc5ccccc5N(C)S(C)(=O)=O)cccn4n3)c2)CC1
InChIKey: CGYGVRWLPAUQAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 23.89 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.64, ALogP 3.02, HBA 8, HBD 1, PSA 86.08, QED 0.41
Compound (SMILES): CN1Cc2ccc(Nc3nc4c(C#Cc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2C1
InChIKey: OIQWNBPAGXKIBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 398.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.57, ALogP 3.21, HBA 7, HBD 1, PSA 82.84, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(CCc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1
InChIKey: OJBMHPTUTSLBOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 655.75 nM (pChEMBL 6.179999828338623)
Descriptors: MW 519.68, ALogP 3.41, HBA 8, HBD 1, PSA 86.08, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(OCc5ccccc5N(C)S(C)(=O)=O)cccn4n3)cc2)CC1
InChIKey: DZTXICSQKJSHPP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 21.81 nM (pChEMBL 7.659999847412109)
Descriptors: MW 521.65, ALogP 3.2, HBA 9, HBD 1, PSA 95.31, QED 0.38
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)C(=O)C1
InChIKey: CZASFPNJDJJMSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 138.13 nM (pChEMBL 6.860000133514404)
Descriptors: MW 476.56, ALogP 2.82, HBA 8, HBD 1, PSA 99.91, QED 0.47
Compound (SMILES): CCN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)C(=O)C1
InChIKey: VIQHJZFAJCNGFK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 490.59, ALogP 3.21, HBA 8, HBD 1, PSA 99.91, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4(C)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
InChIKey: RPIXUTROJMVGDZ-FXDYGKIASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP-1 ELISA Assay: The kit is based on ELISA. 10 μl sample/well, 15 μl PARP enzyme/well and PARP cocktail 25 μl/well with a total volume of 50 μl/well were added into a 96-well plate coated with histone. Meanwhile, blank control (without enzyme and sample) and negative control (without sample) were set. The plate was incubated at room temperature for 60 min; washed with 1×PBS (+0.1% TritonX-100) for twice; Strep-HRP 50 μl/well was added and incubated at room temperature for 60 min; and then washed with 1×PBS (+0.1% TritonX-100) for twice, chemiluminescence substrate 100 μl/well was added for measurement. The inhibition rate was calculated according to the value of chemiluminiscence intensity RLU (relative light unit), inhibition rate=[1−(RLU sample−RLU blank)/(RLU negative−RLU blank)]×100%. Each sample was gradiently diluted into eight concentrations, each concentration was set in a single well, IC50 values were calculated using 4 Parameter Logistic Model in XLfit software according to the inhibition rate of samples.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.5, ALogP 0.42, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: NWXLNEMDCWELOX-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 370.5, ALogP 3.03, HBA 5, HBD 1, PSA 61.61, QED 0.88
Compound (SMILES): CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5occc45)CC3)CC2)C1
InChIKey: OEQABNLZLBEHPD-SSGKUCQKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 468.64, ALogP 4.22, HBA 6, HBD 1, PSA 70.84, QED 0.63
Compound (SMILES): O=C(C[C@H]1CC[C@H](O)CC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: JNSGCKSGQOFGBY-KBQPQWKXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 468.64, ALogP 3.96, HBA 6, HBD 2, PSA 81.84, QED 0.64
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: CXLYWFQWNGCVEG-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 384.52, ALogP 3.42, HBA 5, HBD 1, PSA 61.61, QED 0.83
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: JSEGPLRTWBZZOJ-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 414.55, ALogP 3.05, HBA 6, HBD 1, PSA 70.84, QED 0.72
Compound (SMILES): O=C(CCO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: UOQPMMUMTSDTOB-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 400.52, ALogP 2.4, HBA 6, HBD 2, PSA 81.84, QED 0.74
Compound (SMILES): O=C(CO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: PNHVOOVVCPJXPA-QAQDUYKDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 386.5, ALogP 2.01, HBA 6, HBD 2, PSA 81.84, QED 0.79
Compound (SMILES): COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: WVCHGRAYLHEGAY-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 400.52, ALogP 2.66, HBA 6, HBD 1, PSA 70.84, QED 0.77
Compound (SMILES): CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5occc45)CC3)CC2)CC1
InChIKey: IXDPGYMHLOZKPR-ZWGSZDQZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 482.67, ALogP 4.61, HBA 6, HBD 1, PSA 70.84, QED 0.59
Compound (SMILES): O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: LJEOXWDSLFLRNN-AQYVVDRMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 454.62, ALogP 3.83, HBA 6, HBD 1, PSA 70.84, QED 0.69
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1)C1CCOCC1
InChIKey: SQLGEXQBAJPFNZ-XUTJKUGGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 440.59, ALogP 3.44, HBA 6, HBD 1, PSA 70.84, QED 0.74
Compound (SMILES): CCOCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: WRBKFBAHOMAFKJ-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 414.55, ALogP 3.05, HBA 6, HBD 1, PSA 70.84, QED 0.72
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: XGWUEDFPOSFGBM-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 406.55, ALogP 2.45, HBA 6, HBD 1, PSA 78.68, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: DKJHWZSZJVWAQC-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 386.57, ALogP 3.5, HBA 5, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: KNWOHCMLVYZTJW-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 420.58, ALogP 2.84, HBA 6, HBD 1, PSA 78.68, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: UJBLYPURSDWDKF-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 435.59, ALogP 2.29, HBA 6, HBD 1, PSA 81.92, QED 0.72
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: TYZKGCIDJUPIPC-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 400.59, ALogP 3.89, HBA 5, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: PXCHOWMQGZACON-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 430.62, ALogP 3.52, HBA 6, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5sccc45)CC3)CC2)CC1
InChIKey: GSZBDACNBVTFKJ-ZWGSZDQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 498.74, ALogP 5.08, HBA 6, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5sccc45)CC3)CC2)C1
InChIKey: ZJADORDBVJWZKV-SSGKUCQKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 484.71, ALogP 4.69, HBA 6, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: OFWNLCWKTRJZBM-AQYVVDRMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.68, ALogP 4.3, HBA 6, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1)C1CCOCC1
InChIKey: ZERNPQRYLXBKKZ-XUTJKUGGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 456.66, ALogP 3.91, HBA 6, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5sccc45)CC3)CC2)C1
InChIKey: ZJADORDBVJWZKV-MLCQCVOFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.71, ALogP 4.69, HBA 6, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): O=C(CO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: OYIQKTRWSDEITE-QAQDUYKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 402.56, ALogP 2.48, HBA 6, HBD 2, PSA 68.7, QED 0.78
Compound (SMILES): O=C(C[C@H]1CC[C@H](O)CC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: WKCSANGLEHNNKN-KBQPQWKXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.71, ALogP 4.42, HBA 6, HBD 2, PSA 68.7, QED 0.61
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1)c1ccnc2ccccc12
InChIKey: IQGWEXBXERIPCR-HZCBDIJESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 483.62, ALogP 4.88, HBA 6, HBD 1, PSA 74.5, QED 0.42
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: BUNARIUEVNWERA-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.62, ALogP 2.92, HBA 6, HBD 1, PSA 65.54, QED 0.78
Compound (SMILES): CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: RRYHHCNEVZLSCS-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 436.65, ALogP 3.31, HBA 6, HBD 1, PSA 65.54, QED 0.72
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: SQRMELSMCDEARL-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.51, ALogP 2.22, HBA 5, HBD 1, PSA 57.7, QED 0.86
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCOCC1
InChIKey: NNECCFXSSVWBTA-XUTJKUGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.6, ALogP 2.63, HBA 6, HBD 1, PSA 66.93, QED 0.73
Compound (SMILES): O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: WBVLCBQDISBZLH-AQYVVDRMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.63, ALogP 3.02, HBA 6, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: RSOWGGVCBJACCG-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.57, ALogP 2.24, HBA 6, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: HHRGFYRLYOYIFM-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 812.7 nM (pChEMBL 6.090000152587891)
Descriptors: MW 386.54, ALogP 2.61, HBA 5, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): O=C(CC1COCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: YGCYKAKZEZYUMC-YGQOYYDZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1471.4 nM (pChEMBL 5.829999923706055)
Descriptors: MW 458.6, ALogP 2.01, HBA 7, HBD 1, PSA 76.16, QED 0.67
Compound (SMILES): COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: PZYRQKWSXFGUED-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1545.4 nM (pChEMBL 5.809999942779541)
Descriptors: MW 402.54, ALogP 1.85, HBA 6, HBD 1, PSA 66.93, QED 0.75
Compound (SMILES): CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: ZDFGDUYZGMNXLU-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 450.61, ALogP 1.25, HBA 7, HBD 1, PSA 91.84, QED 0.67
Compound (SMILES): O=C(CO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: HUEMJHLBWFDXTF-QAQDUYKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.51, ALogP 1.2, HBA 6, HBD 2, PSA 77.93, QED 0.76
Compound (SMILES): O=C(CCO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: YMPBYYINMWNUQV-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 402.54, ALogP 1.59, HBA 6, HBD 2, PSA 77.93, QED 0.72
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCOC1
InChIKey: YNWOVSGFFVVSBU-UQTQIZBZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 428.58, ALogP 2.24, HBA 6, HBD 1, PSA 66.93, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCCO1
InChIKey: HZQQJAKATKCPDP-DDDLIOIYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 428.58, ALogP 2.38, HBA 6, HBD 1, PSA 66.93, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1
InChIKey: HAABSCYMCZRVTB-AQYVVDRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 7.66 nM (pChEMBL 8.119999885559082)
Descriptors: MW 434.58, ALogP 3.52, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1
InChIKey: HQAMJNKOXUQUKS-XYWHTSSQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 452.57, ALogP 3.66, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: JVTXPXRMOCVEDH-XYWHTSSQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 502.58, ALogP 4.54, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: ILSVAZDAOVUDJJ-QAQDUYKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 408.57, ALogP 1.64, HBA 6, HBD 1, PSA 74.77, QED 0.77
Compound (SMILES): CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: HFJVMFBCUWJLFO-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1093.5 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.6, ALogP 2.03, HBA 6, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1
InChIKey: OXMLHENURKVGGZ-XUTJKUGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 6.72 nM (pChEMBL 8.170000076293945)
Descriptors: MW 488.63, ALogP 3.21, HBA 6, HBD 1, PSA 74.77, QED 0.65
Compound (SMILES): O=C(CC1CC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: XPKWZBRQMHEAAX-KESTWPANSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 412.58, ALogP 3, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCC1
InChIKey: IUHXMQOKDMHFCT-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 412.58, ALogP 3, HBA 5, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): C[C@]1(O)CC[C@H](C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1
InChIKey: XLIXPJRYIUCZIQ-IYQCHBLZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 506.5 nM (pChEMBL 6.289999961853027)
Descriptors: MW 470.66, ALogP 3.14, HBA 6, HBD 2, PSA 77.93, QED 0.67
Compound (SMILES): C[C@]1(O)CC[C@@H](C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1
InChIKey: XLIXPJRYIUCZIQ-HUULMPCJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 470.66, ALogP 3.14, HBA 6, HBD 2, PSA 77.93, QED 0.67
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCCCC2)cc1
InChIKey: UBLOWVVYFMMWMS-YOCNBXQISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 517.72, ALogP 4.51, HBA 6, HBD 1, PSA 60.94, QED 0.58
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)cc1
InChIKey: WVPMAZJVALETCI-ALOJWSFFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 519.69, ALogP 3.35, HBA 7, HBD 1, PSA 70.17, QED 0.6
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1(O)CC1
InChIKey: CKAFITNCAHORFQ-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 414.55, ALogP 1.73, HBA 6, HBD 2, PSA 77.93, QED 0.74
Compound (SMILES): N#CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: AZQFGKSDCVQAHH-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.52, ALogP 2.12, HBA 6, HBD 1, PSA 81.49, QED 0.79
Compound (SMILES): O=C(CC(F)(F)F)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: KAEYIPLTXHGZRS-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 687.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 440.51, ALogP 3.16, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12
InChIKey: MVNMMDGTQIXAJK-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 547.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 485.63, ALogP 4.07, HBA 6, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CC1
InChIKey: OUMNETVFYOWILO-UAPYVXQJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 398.55, ALogP 2.61, HBA 5, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): O=C(CC1CCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: SAWRNBNIFPXPCC-YGQOYYDZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 442.6, ALogP 2.77, HBA 6, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)CC1
InChIKey: JCPOEWYYYWHNCO-ZWGSZDQZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 484.69, ALogP 3.8, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: CKOUWIPOSAPIGS-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.61, ALogP 1.48, HBA 6, HBD 1, PSA 78.01, QED 0.7