lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CC2)C2CCCCC2)cc(OC)c1OC
InChIKey: HUXVWJKMVHMJHA-UGKGYDQZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 501.62, ALogP 2.89, HBA 6, HBD 2, PSA 120.19, QED 0.54
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCC2)C2CCCCC2)cc(OC)c1OC
InChIKey: QYIQMCSOYMPBJQ-REWPJTCUSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 515.65, ALogP 3.28, HBA 6, HBD 2, PSA 120.19, QED 0.52
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCCC2)C2CCCCC2)cc(OC)c1OC
InChIKey: CLJLSNLSXOZRQP-URXFXBBRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 529.68, ALogP 3.67, HBA 6, HBD 2, PSA 120.19, QED 0.5
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCCCC2)C2CCCCC2)cc(OC)c1OC
InChIKey: MHFSWRAOZHBGAZ-DHLKQENFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 543.71, ALogP 4.06, HBA 6, HBD 2, PSA 120.19, QED 0.48
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(N)=O)CCOCC2)C2CCCCC2)cc(OC)c1OC
InChIKey: LACDNTPNXXZUDG-URXFXBBRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 545.68, ALogP 2.91, HBA 7, HBD 2, PSA 129.42, QED 0.49
Compound (SMILES): COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)NC2(C(=O)NCC(N)=O)CCCC2)C2CCCCC2)cc(OC)c1OC
InChIKey: KPABIKAOVZTECN-NVQXNPDNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to human FKBP12 FK1 domain incubated for 30 mins using fluorescein-conjugated 2-(5-((2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetamido)methyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid by competitive fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 586.73, ALogP 2.79, HBA 7, HBD 3, PSA 149.29, QED 0.36
Compound (SMILES): Clc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1
InChIKey: ADLDHPQXYLISLU-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 317.82, ALogP 3.62, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1C
InChIKey: RCLGMAULHHYOJD-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 311.43, ALogP 3.58, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1
InChIKey: RQXFLAKTVTURTA-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 0, PSA 30.93, QED 0.82
Compound (SMILES): c1ccc(OC[C@@H]2CN(Cc3ccc4ccccc4c3)CCO2)cc1
InChIKey: ARGJPNQSHHVEBQ-QFIPXVFZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 333.43, ALogP 4.12, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): c1ccc(OC[C@@H]2CN(Cc3ccc4ccccc4n3)CCO2)cc1
InChIKey: JVZDFSQUEOLSKZ-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 334.42, ALogP 3.51, HBA 4, HBD 0, PSA 34.59, QED 0.72
Compound (SMILES): Fc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1Cl
InChIKey: JKFUMOGIBBAXGO-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 335.81, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): Fc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1Cl
InChIKey: AGYGTYMOSGAOBE-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.81, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): Fc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1F
InChIKey: ANMMMOJAOFRKQC-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 319.35, ALogP 3.24, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Clc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1Cl
InChIKey: HFYVRKRSPDIIGS-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 352.26, ALogP 4.27, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Fc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1C(F)(F)F
InChIKey: FHUKVZCMEJSTKP-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 369.36, ALogP 4.12, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): Fc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1C(F)(F)F
InChIKey: DOMDFBKAUOEHLO-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.36, ALogP 4.12, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1F
InChIKey: XOWMGFHACPEJCJ-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 331.39, ALogP 3.11, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1F
InChIKey: QFLVYYLKDPERKU-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 331.39, ALogP 3.11, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1Cl
InChIKey: ZKKUPDKJYCBZLS-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 347.84, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): COc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1Cl
InChIKey: VAARALHTIMJCFU-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 347.84, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1
InChIKey: LRXBGOAWRNIRAZ-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 367.37, ALogP 3.87, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1OC
InChIKey: DHDOWMWDDOBJLW-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 343.42, ALogP 2.98, HBA 5, HBD 0, PSA 40.16, QED 0.77
Compound (SMILES): CSc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1
InChIKey: DJVNPKCWUOYUOV-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 329.47, ALogP 3.69, HBA 4, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): c1ccc(OC[C@@H]2CN(Cc3cn4ccccc4n3)CCO2)cc1
InChIKey: VFRYJHHXNGOGDM-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.4, ALogP 2.61, HBA 5, HBD 0, PSA 39, QED 0.72
Compound (SMILES): c1ccc(OC[C@@H]2CN(Cc3ncn4ccccc34)CCO2)cc1
InChIKey: DZLWDCUOZPPBTR-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 323.4, ALogP 2.61, HBA 5, HBD 0, PSA 39, QED 0.72
Compound (SMILES): c1ccc(OC[C@@H]2CN(Cc3n[nH]c4ccccc34)CCO2)cc1
InChIKey: JOEVLLWWSOHRQB-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 323.4, ALogP 2.84, HBA 4, HBD 1, PSA 50.38, QED 0.78
Compound (SMILES): c1ccc(OC[C@@H]2CN(Cc3cccc4cc[nH]c34)CCO2)cc1
InChIKey: KYLZEUHDDYGYBU-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 322.41, ALogP 3.45, HBA 3, HBD 1, PSA 37.49, QED 0.78
Compound (SMILES): FC1(F)Oc2ccc(CN3CCO[C@H](COc4ccccc4)C3)cc2O1
InChIKey: HROCJLXBKIIIQN-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 363.36, ALogP 3.29, HBA 5, HBD 0, PSA 40.16, QED 0.82
Compound (SMILES): Cn1ncc2cc(CN3CCO[C@H](COc4ccccc4)C3)ccc21
InChIKey: VTMIVVXVKRPSGZ-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 337.42, ALogP 2.85, HBA 5, HBD 0, PSA 39.52, QED 0.72
Compound (SMILES): c1ccc(OC[C@@H]2CN(Cc3ccc4[nH]ccc4c3)CCO2)cc1
InChIKey: XHIUVRDSBNUEMG-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 322.41, ALogP 3.45, HBA 3, HBD 1, PSA 37.49, QED 0.78
Compound (SMILES): Clc1ccc2c(CN3CCO[C@H](COc4ccccc4)C3)c[nH]c2c1
InChIKey: YDZDCNNFRHUVAO-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 356.85, ALogP 4.1, HBA 3, HBD 1, PSA 37.49, QED 0.75
Compound (SMILES): COc1ccc2[nH]cc(CN3CCO[C@H](COc4ccccc4)C3)c2c1
InChIKey: SSAGPRNCPKPHLK-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.43, ALogP 3.46, HBA 4, HBD 1, PSA 46.72, QED 0.74
Compound (SMILES): Clc1ccc2[nH]cc(CN3CCO[C@H](COc4ccccc4)C3)c2c1
InChIKey: JTZFLQPOHMQBDK-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 356.85, ALogP 4.1, HBA 3, HBD 1, PSA 37.49, QED 0.75
Compound (SMILES): COc1ccc2c(CN3CCO[C@H](COc4ccccc4)C3)c[nH]c2c1
InChIKey: UKYQZIPQRMDPSD-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 352.43, ALogP 3.46, HBA 4, HBD 1, PSA 46.72, QED 0.74
Compound (SMILES): Fc1ccc2c(CN3CCO[C@H](COc4ccccc4)C3)c[nH]c2c1
InChIKey: RBBZCGHPFRVKOO-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 340.4, ALogP 3.59, HBA 3, HBD 1, PSA 37.49, QED 0.77
Compound (SMILES): Fc1cccc2[nH]cc(CN3CCO[C@H](COc4ccccc4)C3)c12
InChIKey: ZSBVRHFUQKVMCX-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 340.4, ALogP 3.59, HBA 3, HBD 1, PSA 37.49, QED 0.77
Compound (SMILES): Clc1ccc(CN2CCO[C@H](COc3cccnc3)C2)cc1
InChIKey: NOMURQDOWZMQDC-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 318.8, ALogP 3.01, HBA 4, HBD 0, PSA 34.59, QED 0.85
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3cccnc3)C2)cc1
InChIKey: AUFHMMWSOHFEGS-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 314.39, ALogP 2.37, HBA 5, HBD 0, PSA 43.82, QED 0.82
Compound (SMILES): Clc1ccc(CN2CCO[C@H](COc3ccccn3)C2)cc1
InChIKey: BJRLJCMTZBRROM-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 318.8, ALogP 3.01, HBA 4, HBD 0, PSA 34.59, QED 0.85
Compound (SMILES): Fc1ccc(OC[C@@H]2CN(Cc3ccc(Cl)cc3)CCO2)cc1
InChIKey: XVILCUKMMVMQRC-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 335.81, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3ccc(F)cc3)C2)cc1
InChIKey: OLMJJJIFXXWTMP-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 331.39, ALogP 3.11, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3cccc(F)c3)C2)cc1Cl
InChIKey: JDELRIWFPMBFNY-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 365.83, ALogP 3.77, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): COc1cc(CN2CCO[C@H](COc3cccc(F)c3)C2)ccc1Cl
InChIKey: JUYWJQVJQQTCOE-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 365.83, ALogP 3.77, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3cccc(F)c3)C2)cc1
InChIKey: VFAZALGRCTVGKK-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 331.39, ALogP 3.11, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1ccc(OC[C@@H]2CN(Cc3ccc(Cl)cc3)CCO2)cc1
InChIKey: QCGYWEFYNAFTIU-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 347.84, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3ccc(OC)cc3)C2)cc1
InChIKey: GKJVTJMJSVYMLI-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.42, ALogP 2.98, HBA 5, HBD 0, PSA 40.16, QED 0.77
Compound (SMILES): COc1cccc(OC[C@@H]2CN(Cc3ccc(Cl)cc3)CCO2)c1
InChIKey: QPFDJTBNLSWMQQ-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 347.84, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): COc1cc(CN2CCO[C@H](COc3cccc(C#N)c3)C2)ccc1Cl
InChIKey: UFRNRSJWYRSICM-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.85, ALogP 3.5, HBA 5, HBD 0, PSA 54.72, QED 0.78
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3cccc(C#N)c3)C2)cc1Cl
InChIKey: AVHARTJXRNCLOS-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 372.85, ALogP 3.5, HBA 5, HBD 0, PSA 54.72, QED 0.78
Compound (SMILES): Fc1ccc2c(CN3CCO[C@H](COc4cccc(F)n4)C3)c[nH]c2c1
InChIKey: NZASLZKSUGCORX-HNNXBMFYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 359.38, ALogP 3.12, HBA 4, HBD 1, PSA 50.38, QED 0.71
Compound (SMILES): Fc1cccc(OC[C@@H]2CN(Cc3ccc(Cl)cc3)CCO2)n1
InChIKey: VNUGLZSCQHXFIM-HNNXBMFYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 336.79, ALogP 3.15, HBA 4, HBD 0, PSA 34.59, QED 0.79
Compound (SMILES): COc1ccc(CN2CCO[C@H](COc3cccc(F)n3)C2)cc1Cl
InChIKey: RJHQARBNQIFFJJ-AWEZNQCLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 366.82, ALogP 3.16, HBA 5, HBD 0, PSA 43.82, QED 0.73
Compound (SMILES): Fc1ccc2c(CN3CCO[C@H](COc4cccc(Cl)n4)C3)c[nH]c2c1
InChIKey: FKVYTXSHXQFEOI-HNNXBMFYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 375.83, ALogP 3.64, HBA 4, HBD 1, PSA 50.38, QED 0.69
Compound (SMILES): Clc1ccc(CN2CCO[C@H](COc3cccc(Cl)n3)C2)cc1
InChIKey: UFMUMDXPAMWLIC-HNNXBMFYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 353.25, ALogP 3.67, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): Clc1ccc(CN2CCO[C@H](CSc3ccccc3)C2)cc1
InChIKey: XINSSTGUTQPDTR-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 333.88, ALogP 4.33, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cc1ccc(CN2CCO[C@H](CSc3ccccc3)C2)cc1C
InChIKey: PZYOBKWKADZRBF-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-Spiperone from human recombinant dopamine D4 receptor expressed in CHOK1 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 327.49, ALogP 4.3, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(=O)Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC(C)=O)cc3)N2)cc1.Cl
InChIKey: QANPXXSJOPYRRV-ZJXXCOCUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction of [3H]dopamine uptake preincubated for 5 mins followed by [3H]dopamine addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 409.53, ALogP 4.61, HBA 5, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC(C)=O)cc3)N2C)cc1.Cl
InChIKey: FPCWERPEOIMFMC-HQPOOZHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction of [3H]dopamine uptake preincubated for 5 mins followed by [3H]dopamine addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 423.55, ALogP 4.96, HBA 5, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): CN1[C@@H](CCc2ccc(O)cc2)CCC[C@H]1CCc1ccc(O)cc1.Cl
InChIKey: CMPVHVPCFTYWAI-AMDBCLDASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction of [3H]dopamine uptake preincubated for 5 mins followed by [3H]dopamine addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 339.48, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): Cl.Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(O)cc3)N2)cc1
InChIKey: DVLFELYGGGEPKF-AQDIUKAZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction of [3H]dopamine uptake preincubated for 5 mins followed by [3H]dopamine addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 325.45, ALogP 4.17, HBA 3, HBD 3, PSA 52.49, QED 0.75
Compound (SMILES): Cl.OC[C@H](O)CN1[C@@H](CCc2ccc(O)cc2)CCC[C@H]1CCc1ccc(O)cc1
InChIKey: YWBJDGKDIZGTEI-BIBCNAKVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction of [3H]dopamine uptake preincubated for 5 mins followed by [3H]dopamine addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 399.53, ALogP 3.24, HBA 5, HBD 4, PSA 84.16, QED 0.52
Compound (SMILES): Cl.Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OCCF)cc3)N2)cc1
InChIKey: XTJAPFMQBHDCMC-BHDTVMLSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction of [3H]dopamine uptake preincubated for 5 mins followed by [3H]dopamine addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 371.5, ALogP 4.82, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): Cl.FCCOc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OCCF)cc3)N2)cc1
InChIKey: BYJWCQXUIHAZSB-ZJXXCOCUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction of [3H]dopamine uptake preincubated for 5 mins followed by [3H]dopamine addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 417.54, ALogP 5.46, HBA 3, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): CN1[C@@H](CCc2ccc(O)cc2)CCC[C@H]1CCc1ccc(OCCF)cc1.Cl
InChIKey: WXKBPWGOLVBKFD-NSLUPJTDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction of [3H]dopamine uptake preincubated for 5 mins followed by [3H]dopamine addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 385.52, ALogP 5.16, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): CN1[C@@H](CCc2ccc(OCCF)cc2)CCC[C@H]1CCc1ccc(OCCF)cc1.Cl
InChIKey: OCBYFXUDVMYRRH-HQPOOZHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction of [3H]dopamine uptake preincubated for 5 mins followed by [3H]dopamine addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 431.57, ALogP 5.8, HBA 3, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): Cl.OC[C@H](O)CN1[C@@H](CCc2ccc(O)cc2)CCC[C@H]1CCc1ccc(OCCF)cc1
InChIKey: DFBIDSBJWCRHRR-YSMUZDGFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction of [3H]dopamine uptake preincubated for 5 mins followed by [3H]dopamine addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 445.58, ALogP 3.88, HBA 5, HBD 3, PSA 73.16, QED 0.46
Compound (SMILES): Cl.OC[C@H](O)CN1[C@@H](CCc2ccc(OCCF)cc2)CCC[C@H]1CCc1ccc(OCCF)cc1
InChIKey: ZRLXHFVYGOPXQM-FYBPOUACSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of DAT in rat striatal synaptosomes assessed as reduction of [3H]dopamine uptake preincubated for 5 mins followed by [3H]dopamine addition measured after 10 mins by liquid scintillation spectrometric method
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 491.62, ALogP 4.52, HBA 5, HBD 2, PSA 62.16, QED 0.38
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C
InChIKey: NXSZULOVDUOZKO-GYTPSKCOSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 catalytic domain (181 to 506 residues) (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 616.84, ALogP 7.95, HBA 5, HBD 3, PSA 104.06, QED 0.18
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCOC3)CC2)cc1
InChIKey: AJWKZOOIFOHKSK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: Ki = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 696.23, ALogP 4.95, HBA 10, HBD 2, PSA 143.35, QED 0.22
Compound (SMILES): CN(C)CCOc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3ccc4[nH]ccc4c3)c2)CC1
InChIKey: OEPSXIVYHBPSCA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL (unknown origin) by FRET assay
Measurement: Ki > 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 922.5, ALogP 8.41, HBA 12, HBD 3, PSA 171.61, QED 0.06
Compound (SMILES): Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
InChIKey: QCQQONWEDCOTBV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xl (unknown origin) assessed as dissociation constant incubated for 1 hrs by TR-FRET assay
Measurement: Ki < 0.01 nM (pChEMBL 11)
Descriptors: MW 658.83, ALogP 7.59, HBA 8, HBD 2, PSA 113.24, QED 0.19
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccnc3[nH]ccc23)CC1
InChIKey: DWTNLZZEPSCAIH-IJLUTSLNSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 286.38, ALogP 2.65, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): Nc1ccc(-c2ccccc2F)nc1C(=O)Nc1cnccc1-c1ccncc1
InChIKey: HGRGBTOFFWBXHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 385.4, ALogP 4.18, HBA 5, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): Nc1cc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)ccn1
InChIKey: NOIUQKMOVSFHCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 400.42, ALogP 3.76, HBA 6, HBD 3, PSA 119.81, QED 0.48
Compound (SMILES): Nc1ccc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)cn1
InChIKey: UXKHBSKXYJUFJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.42, ALogP 3.76, HBA 6, HBD 3, PSA 119.81, QED 0.48
Compound (SMILES): Nc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1-c1cccnc1N
InChIKey: ITKWGXVYWSDMPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 418.41, ALogP 3.9, HBA 6, HBD 3, PSA 119.81, QED 0.46
Compound (SMILES): Nc1cncc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)n1
InChIKey: AQEZXJQHJXDUQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 401.41, ALogP 3.16, HBA 7, HBD 3, PSA 132.7, QED 0.48
Compound (SMILES): Nc1cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)ccn1
InChIKey: VCWYGZSNHAMWHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.41, ALogP 3.9, HBA 6, HBD 3, PSA 119.81, QED 0.46
Compound (SMILES): Nc1cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)ncn1
InChIKey: GBPGFWBSOAIUBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 419.4, ALogP 3.3, HBA 7, HBD 3, PSA 132.7, QED 0.46
Compound (SMILES): Nc1nccc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)n1
InChIKey: DRMHBTZKBJCWJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.4, ALogP 3.3, HBA 7, HBD 3, PSA 132.7, QED 0.46
Compound (SMILES): Cc1cc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)cc(N)n1
InChIKey: KZHXQFLEOUMPQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.44, ALogP 4.07, HBA 6, HBD 3, PSA 119.81, QED 0.46
Compound (SMILES): Cc1cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)cc(N)n1
InChIKey: FSSRHPQALVHSDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 432.43, ALogP 4.21, HBA 6, HBD 3, PSA 119.81, QED 0.44
Compound (SMILES): COc1cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)cc(N)n1
InChIKey: VRXVVYLRRRYISH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.43, ALogP 3.91, HBA 7, HBD 3, PSA 129.04, QED 0.42
Compound (SMILES): Nc1cc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)nc(N)n1
InChIKey: DUIYQEGWIKOTCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.42, ALogP 2.74, HBA 8, HBD 4, PSA 158.72, QED 0.4
Compound (SMILES): Cc1nc(N)cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)n1
InChIKey: PSCXYGVATWDZRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 433.42, ALogP 3.6, HBA 7, HBD 3, PSA 132.7, QED 0.45
Compound (SMILES): Nc1cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)nc(C(F)(F)F)n1
InChIKey: CFRYTRUSLCEOBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 487.39, ALogP 4.31, HBA 7, HBD 3, PSA 132.7, QED 0.37
Compound (SMILES): Nc1cc(-c2ccncc2NC(=O)c2nc(-c3nccs3)ccc2N)nc(C(F)(F)F)n1
InChIKey: UJBYRAUXLUMCGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 458.43, ALogP 3.49, HBA 9, HBD 3, PSA 145.59, QED 0.42
Compound (SMILES): Cc1cc(-c2ccncc2NC(=O)c2nc(-c3nccs3)ccc2N)nc(N)n1
InChIKey: KSCWGDPPXFFNAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 404.46, ALogP 2.78, HBA 9, HBD 3, PSA 145.59, QED 0.47
Compound (SMILES): Cc1cc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)nc(N)n1
InChIKey: KIWYXLCUGIVRNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using BAD peptide preincubated for 15 mins followed by ATP addition measured after 60 to 100 mins by Kinase-Glo reagent based luminescence assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 415.43, ALogP 3.46, HBA 7, HBD 3, PSA 132.7, QED 0.46
Compound (SMILES): Oc1ccc(-c2cc3cccc(Cl)c3o2)cc1
InChIKey: LHBDJOOCOGNAPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine BChE using S-butyrylthiocholine chloride as substrate assessed as free enzyme by Lineweaver-Burk reciprocal plot method
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.68, ALogP 4.46, HBA 2, HBD 1, PSA 33.37, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)c2n[nH]c3ccccc23)c1
InChIKey: DGGAYJAVKGGEFO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 251.29, ALogP 3.12, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)c1n[nH]c2ccccc12
InChIKey: CICCXFAQQKDZBU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 425.49, ALogP 3.78, HBA 4, HBD 2, PSA 81.33, QED 0.52
Compound (SMILES): O=C(Nc1ccc(CN2CCN(c3ccccc3)CC2)cc1)c1n[nH]c2ccccc12
InChIKey: QHWYQHKGOYXAON-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.51, ALogP 4.14, HBA 4, HBD 2, PSA 64.26, QED 0.52
Compound (SMILES): Cc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)cc1
InChIKey: BOQIBRQHNFTPDW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human TP receptor by competitive binding assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.49, ALogP 3.21, HBA 4, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc21
InChIKey: KNHLUQAURZOTFL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH(4 to 19) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 405.89, ALogP 4.83, HBA 5, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cc1nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc2n1C
InChIKey: WSKXMIQVCMWHGL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 363.39, ALogP 3.75, HBA 5, HBD 0, PSA 49.05, QED 0.55
Compound (SMILES): CCc1nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc2n1C
InChIKey: UDLQRAVGQUJISV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 377.42, ALogP 4, HBA 5, HBD 0, PSA 49.05, QED 0.53
Compound (SMILES): CCCc1nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc2n1C
InChIKey: FJNVAWAOWNBJEP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 391.45, ALogP 4.39, HBA 5, HBD 0, PSA 49.05, QED 0.49
Compound (SMILES): Cn1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc21
InChIKey: PCKRKAGRGQILDT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.43, ALogP 4.32, HBA 5, HBD 0, PSA 49.05, QED 0.51
Compound (SMILES): Cn1c(C2CCC2)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc21
InChIKey: FRJYKDRDGZNEJI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 403.46, ALogP 4.71, HBA 5, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cn1c(C2CCCC2)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc21
InChIKey: AEPAWRLGXMNLFZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 417.48, ALogP 5.1, HBA 5, HBD 0, PSA 49.05, QED 0.45
Compound (SMILES): Cn1c(CC2CC2)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc21
InChIKey: ONWWTUSCDNWRTD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 403.46, ALogP 4.39, HBA 5, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): Cn1c(CC(C)(C)C)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cc21
InChIKey: WZOCZVZTFHKQAO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4-19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.5, ALogP 5.03, HBA 5, HBD 0, PSA 49.05, QED 0.46