lovingscience/chembl-v37-raw-activities huggingface dataset:
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: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: IC50 = 58 nM (pChEMBL 7.239999771118164)
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: IC50 = 590 nM (pChEMBL 6.230000019073486)
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: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: IC50 = 65 nM (pChEMBL 7.190000057220459)
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: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: IC50 = 260 nM (pChEMBL 6.579999923706055)
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: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 = 44 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: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: IC50 = 460 nM (pChEMBL 6.340000152587891)
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: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
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: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
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: IC50 = 3830 nM (pChEMBL 5.420000076293945)
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: IC50 = 103 nM (pChEMBL 6.989999771118164)
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: IC50 = 210 nM (pChEMBL 6.679999828338623)
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: IC50 = 2630 nM (pChEMBL 5.579999923706055)
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: IC50 = 38 nM (pChEMBL 7.420000076293945)
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: IC50 = 47 nM (pChEMBL 7.329999923706055)
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: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: IC50 = 37 nM (pChEMBL 7.429999828338623)
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: IC50 = 92 nM (pChEMBL 7.039999961853027)
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: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: IC50 = 380 nM (pChEMBL 6.420000076293945)
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: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: IC50 = 100 nM (pChEMBL 7)
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: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: IC50 = 76 nM (pChEMBL 7.119999885559082)
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: IC50 = 460 nM (pChEMBL 6.340000152587891)
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: IC50 = 260 nM (pChEMBL 6.579999923706055)
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: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
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: IC50 = 100 nM (pChEMBL 7)
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: IC50 = 34 nM (pChEMBL 7.46999979019165)
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: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal synaptic vesicle assessed as reduction of [3H]dopamine uptake after 8 mins by liquid scintillation spectrometric method
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal synaptic vesicle assessed as reduction of [3H]dopamine uptake after 8 mins by liquid scintillation spectrometric method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
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: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal synaptic vesicle assessed as reduction of [3H]dopamine uptake after 8 mins by liquid scintillation spectrometric method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal synaptic vesicle assessed as reduction of [3H]dopamine uptake after 8 mins by liquid scintillation spectrometric method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal synaptic vesicle assessed as reduction of [3H]dopamine uptake after 8 mins by liquid scintillation spectrometric method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal synaptic vesicle assessed as reduction of [3H]dopamine uptake after 8 mins by liquid scintillation spectrometric method
Measurement: Ki = 32 nM (pChEMBL 7.5)
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: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal synaptic vesicle assessed as reduction of [3H]dopamine uptake after 8 mins by liquid scintillation spectrometric method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal synaptic vesicle assessed as reduction of [3H]dopamine uptake after 8 mins by liquid scintillation spectrometric method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal synaptic vesicle assessed as reduction of [3H]dopamine uptake after 8 mins by liquid scintillation spectrometric method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal synaptic vesicle assessed as reduction of [3H]dopamine uptake after 8 mins by liquid scintillation spectrometric method
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
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: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal synaptic vesicle assessed as reduction of [3H]dopamine uptake after 8 mins by liquid scintillation spectrometric method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.62, ALogP 4.52, HBA 5, HBD 2, PSA 62.16, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1C
InChIKey: UPVHCZTWVFBJCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 508.59, ALogP 5.72, HBA 4, HBD 0, PSA 57.69, QED 0.44
Compound (SMILES): Cn1ccc2c(S(=O)(=O)N(CC(F)(F)F)c3ccc4c(c3)CCCN4C(=O)c3cccs3)cccc21
InChIKey: MGKISJPOEOHZCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 533.6, ALogP 5.59, HBA 5, HBD 0, PSA 62.62, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)cc1C
InChIKey: MSZBCRSXQXJUSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 554.99, ALogP 6.45, HBA 3, HBD 0, PSA 57.69, QED 0.34
Compound (SMILES): Cn1ccc2c(S(=O)(=O)N(CC(F)(F)F)c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cccc21
InChIKey: UOYYRTPEBDTAPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 534.4, ALogP 5.25, HBA 4, HBD 1, PSA 62.54, QED 0.46
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QHVMIYPLDXVSCM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 515.78, ALogP 5.41, HBA 3, HBD 1, PSA 57.61, QED 0.54
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: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A2 catalytic domain (448 to 789 residues) (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 616.84, ALogP 7.95, HBA 5, HBD 3, PSA 104.06, QED 0.18
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-WQOBHKPUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 catalytic domain (86 to 413 residues) (unknown origin) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 616.84, ALogP 7.95, HBA 5, HBD 3, PSA 104.06, QED 0.18
Compound (SMILES): C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CCC1(C)C
InChIKey: AOPRULAJESZMMJ-VRMMMJFGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 catalytic domain (86 to 413 residues) (unknown origin) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 6568 nM (pChEMBL 5.179999828338623)
Descriptors: MW 470.74, ALogP 7.48, HBA 2, HBD 2, PSA 57.53, QED 0.39
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@]1(c3ccc(O)c(O)c3)O[C@@H]1[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: MSVVDBMAVSBGAQ-MYDWLSLHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 catalytic domain (86 to 413 residues) (unknown origin) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 13273 nM (pChEMBL 4.880000114440918)
Descriptors: MW 576.51, ALogP 3.14, HBA 12, HBD 9, PSA 213.06, QED 0.13
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@]1(c3ccc(O)c(O)c3)O[C@@H]1[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: MSVVDBMAVSBGAQ-SDFSDHECSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 catalytic domain (86 to 413 residues) (unknown origin) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 576.51, ALogP 3.14, HBA 12, HBD 9, PSA 213.06, QED 0.13
Compound (SMILES): COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: TXSJJCSJHIDTDE-JTVAWUQMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 catalytic domain (86 to 413 residues) (unknown origin) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.52, ALogP 0.48, HBA 10, HBD 6, PSA 158.3, QED 0.32
Compound (SMILES): COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: GZLTWCGHVQYMHT-PBSLLFOFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 catalytic domain (86 to 413 residues) (unknown origin) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.52, ALogP 1.01, HBA 10, HBD 5, PSA 147.3, QED 0.34
Compound (SMILES): COc1cc([C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey: GZLTWCGHVQYMHT-FCMMIAPZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 catalytic domain (86 to 413 residues) (unknown origin) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.52, ALogP 1.01, HBA 10, HBD 5, PSA 147.3, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H]1C[C@@H](OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QEPLIDYUHJZGPM-REKRTIMVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 catalytic domain (86 to 413 residues) (unknown origin) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 813.3, ALogP 12.54, HBA 6, HBD 3, PSA 96.22, QED 0.05
Compound (SMILES): COc1cc(CCCO)cc(OC)c1O
InChIKey: PHOPGVYKZWPIGA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 catalytic domain (86 to 413 residues) (unknown origin) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 212.24, ALogP 1.33, HBA 4, HBD 2, PSA 58.92, QED 0.77
Compound (SMILES): CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/[C@@H](C)O
InChIKey: KPQMCAKZRXOZLB-ZWXQHPBJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 catalytic domain (86 to 413 residues) (unknown origin) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 224.3, ALogP 1.6, HBA 3, HBD 2, PSA 57.53, QED 0.7
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by FRET assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) assessed as dissociation constant incubated for 1 hrs by TR-FRET assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 658.83, ALogP 7.59, HBA 8, HBD 2, PSA 113.24, QED 0.19
Compound (SMILES): NC(=O)c1ccc(Cl)c(-c2ccc(N(CC(F)(F)F)S(=O)(=O)c3cccc(Cl)c3)cc2)c1
InChIKey: QMJPBHNJRGNFMZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 503.33, ALogP 5.52, HBA 3, HBD 1, PSA 80.47, QED 0.48
Compound (SMILES): Cn1ccc2c(S(=O)(=O)N(CC(F)(F)F)c3ccc(-c4cccc(C(N)=O)c4)cc3)cccc21
InChIKey: CJDDNDLIFMEKHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 487.5, ALogP 4.7, HBA 4, HBD 1, PSA 85.4, QED 0.43
Compound (SMILES): NC(=O)c1cccc(-c2ccc(N(CC(F)(F)F)S(=O)(=O)c3cccc(Cl)c3)cc2)c1
InChIKey: SBPALMPBQKRSDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 468.88, ALogP 4.86, HBA 3, HBD 1, PSA 80.47, QED 0.56
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(N(CC(F)(F)F)S(=O)(=O)c3cccc4c3ccn4C)cc2)c1
InChIKey: HEFAAQRKGZFEHP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 501.53, ALogP 4.96, HBA 4, HBD 1, PSA 71.41, QED 0.41
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(N(CC(F)(F)F)S(=O)(=O)c3cccc(Cl)c3)cc2)c1
InChIKey: IWFRZPXJACBANS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.91, ALogP 5.12, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(F)c(-c2ccc(N(CC(F)(F)F)S(=O)(=O)c3cccc4c3ccn4C)cc2)c1
InChIKey: LTWXKSJANCLANK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 519.52, ALogP 5.1, HBA 4, HBD 1, PSA 71.41, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(F)c(-c2ccc(N(CC(F)(F)F)S(=O)(=O)c3cccc(Cl)c3)cc2)c1
InChIKey: GSRQZMKJLMTWFW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 500.9, ALogP 5.26, HBA 3, HBD 1, PSA 66.48, QED 0.47
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(N(CC(F)(F)F)S(=O)(=O)c2cccc3c2ccn3C)cc1
InChIKey: BTTHVHBJKLEXKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.5, ALogP 5.62, HBA 4, HBD 1, PSA 62.54, QED 0.41
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(N(CC(F)(F)F)S(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: UGPBFNNIZFEJKE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 455.89, ALogP 5.78, HBA 3, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): Cc1cc2nccn2cc1-c1ccc(N(CC(F)(F)F)S(=O)(=O)c2cccc3c2ccn3C)cc1
InChIKey: WSMZYFXIDVOVHR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 498.53, ALogP 5.56, HBA 5, HBD 0, PSA 59.61, QED 0.32
Compound (SMILES): Cc1cc2nccn2cc1-c1ccc(N(CC(F)(F)F)S(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: ZPTYKVPZGGVRFW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 479.91, ALogP 5.72, HBA 4, HBD 0, PSA 54.68, QED 0.37
Compound (SMILES): Cc1cc(CO)ccc1-c1ccc(N(CC(F)(F)F)S(=O)(=O)c2cccc3c2ccn3C)cc1
InChIKey: SXRTWTREKPDITG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.53, ALogP 5.4, HBA 4, HBD 1, PSA 62.54, QED 0.4
Compound (SMILES): Cc1cc(CO)ccc1-c1ccc(N(CC(F)(F)F)S(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: BADBNGCEAHYANR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 469.91, ALogP 5.57, HBA 3, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): Cc1cc(C2(C(=O)O)CC2)ccc1-c1ccc(N(CC(F)(F)F)S(=O)(=O)c2cccc3c2ccn3C)cc1
InChIKey: HNIMVIKWPTVQGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 542.58, ALogP 6.03, HBA 4, HBD 1, PSA 79.61, QED 0.31
Compound (SMILES): Cc1cc(C2(C(=O)O)CC2)ccc1-c1ccc(N(CC(F)(F)F)S(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: ABOKITDWIKCJJP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.96, ALogP 6.19, HBA 3, HBD 1, PSA 74.68, QED 0.4
Compound (SMILES): O=C(c1ccc(F)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1)N1CCCC1
InChIKey: SPEYRWQZWYAMDG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 480.94, ALogP 6.11, HBA 2, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): O=C(c1cc(F)cc(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1)N1CCOCC1
InChIKey: SWFXVUBZRXLTNG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 496.94, ALogP 5.35, HBA 3, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): NC(=O)c1ccccc1-c1ccc2c(c1)CCCN2C(=O)c1c(F)cccc1Cl
InChIKey: DEZMJUOFOHJXPS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.86, ALogP 4.84, HBA 2, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: QVXCVTSVQROXCI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.92, ALogP 4.39, HBA 3, HBD 1, PSA 80.47, QED 0.65
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: ZCMXHBGLUVFFFH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GST-tagged ROR-gamma receptor ligand binding domain assessed as inhibition of receptor and co-activator TRAP220 interaction by FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 458.94, ALogP 4.65, HBA 3, HBD 1, PSA 66.48, QED 0.62
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 286.38, ALogP 2.65, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): S=C(SSC(=S)N(C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1
InChIKey: NCSFPGDOQVCXKB-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 512.92, ALogP 8.87, HBA 4, HBD 0, PSA 6.48, QED 0.27
Compound (SMILES): Nc1ccc(-c2ccccc2F)nc1C(=O)Nc1cnccc1-c1ccncc1
InChIKey: HGRGBTOFFWBXHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 < 1 nM (pChEMBL 9)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 = 28 nM (pChEMBL 7.550000190734863)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 8.520000457763672)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 = 2 nM (pChEMBL 8.699999809265137)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 = 6 nM (pChEMBL 8.220000267028809)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 < 1 nM (pChEMBL 9)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 < 1 nM (pChEMBL 9)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 < 1 nM (pChEMBL 9)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 = 17 nM (pChEMBL 7.769999980926514)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 < 1 nM (pChEMBL 9)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 < 1 nM (pChEMBL 9)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 < 1 nM (pChEMBL 9)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (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 < 1 nM (pChEMBL 9)
Descriptors: MW 404.46, ALogP 2.78, HBA 9, HBD 3, PSA 145.59, QED 0.47