lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: RCBIUPIEZLMOGF-CAGZKQKXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1940.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: SLBDTDWDFNPFLS-SZBLEYPGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 884.04, ALogP -2.11, HBA 12, HBD 12, PSA 333.5, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: RXMAXDYUZOLCND-VZLLHDBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1046.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: NTQFTEFGEMNHSJ-HMGJRWCGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1928.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: ORHZCZDIWNAORJ-PMDSJEGRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 2090.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: FIQDKIGCYLDABG-PVCFEUPJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1942.29
Compound (SMILES): CC1(C)SCCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(N)=O
InChIKey: LPNIKGPUPANXLO-GPJHCHHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 587.77, ALogP 0.7, HBA 8, HBD 6, PSA 176.64, QED 0.27
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C2Cc3c(cccc3OCCF)CC2O)CC1
InChIKey: HPFMDGHQRJOFBK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in guinea pig brain membrane homogenates
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.48, ALogP 3.6, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COc1ccc(COc2cccc(OCCOc3ccc4c(c3)c(CC(=O)O)cn4Cc3ccccc3)c2)cc1
InChIKey: YGTWCTKFYRNRQE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPAR-delta (unknown origin) expressed in HEK293t cells co-transfected with tk-PPRE-luciferase vector after 24 hrs by by transactivation assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 537.61, ALogP 6.36, HBA 6, HBD 1, PSA 79.15, QED 0.18
Compound (SMILES): Cc1ccc(COc2cccc(OCCCOc3ccc4[nH]cc(CC(=O)O)c4c3)c2)cc1
InChIKey: BJCOHSADJVMCQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPAR-delta (unknown origin) expressed in HEK293t cells co-transfected with tk-PPRE-luciferase vector after 24 hrs by by transactivation assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 445.52, ALogP 5.53, HBA 4, HBD 2, PSA 80.78, QED 0.3
Compound (SMILES): O=C(O)Cc1cn(Cc2ccccc2)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12
InChIKey: PCAGDDUBDAYPIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPAR-delta (unknown origin) expressed in HEK293t cells co-transfected with tk-PPRE-luciferase vector after 24 hrs by by transactivation assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 556.06, ALogP 7.4, HBA 5, HBD 1, PSA 69.92, QED 0.15
Compound (SMILES): Cc1ccc(COc2cccc(OCCCOc3ccc4c(CC(=O)O)cn(Cc5ccccc5)c4c3)c2)cc1
InChIKey: HKEXDKBHQFGUAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPAR-delta (unknown origin) expressed in HEK293t cells co-transfected with tk-PPRE-luciferase vector after 24 hrs by by transactivation assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 535.64, ALogP 7.05, HBA 5, HBD 1, PSA 69.92, QED 0.16
Compound (SMILES): Cl.N#Cc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cc1
InChIKey: KLFPKTJWNJWTOG-UHFFFAOYSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of aeromonas proteolytica aminopeptidase
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 276.34, ALogP 2.61, HBA 3, HBD 1, PSA 66.88, QED 0.81
Compound (SMILES): Cl.NC1CCc2cccc(-c3cccc([N+](=O)[O-])c3)c2CC1=O
InChIKey: QJZCJMONPZOZNB-UHFFFAOYSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of aeromonas proteolytica aminopeptidase
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 296.33, ALogP 2.65, HBA 4, HBD 1, PSA 86.23, QED 0.52
Compound (SMILES): O=C(C#Cc1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: GBLQNGDWYYUAAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulatory activity at human cloned mGluR5 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 336.35, ALogP 1.69, HBA 5, HBD 0, PSA 79.58, QED 0.47
Compound (SMILES): O=C(C#Cc1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: VNVSYPPNINVFFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.36, ALogP 2.3, HBA 4, HBD 0, PSA 66.69, QED 0.48
Compound (SMILES): C=Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)C#Cc3ccccc3)CC2)n1
InChIKey: VXFCYUAFWNPAHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 362.39, ALogP 2.33, HBA 5, HBD 0, PSA 79.58, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCN(CC#Cc2ccccc2)CC1
InChIKey: LJYNSIUTUVNOQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 322.37, ALogP 2.16, HBA 5, HBD 0, PSA 62.51, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccc2)CC1
InChIKey: YATZGLPZEVHKJR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulatory activity at human cloned mGluR5 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 319.36, ALogP 3.57, HBA 4, HBD 0, PSA 59.27, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccn2)CC1
InChIKey: YFKGKOJKLVSGSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulatory activity at human cloned mGluR5 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 320.35, ALogP 2.96, HBA 5, HBD 0, PSA 72.16, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)n1
InChIKey: WYDQDVYUIYFOCH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulatory activity at human cloned mGluR5 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 334.38, ALogP 3.27, HBA 5, HBD 0, PSA 72.16, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ccccc3)CC2)n1
InChIKey: PGDZTLDIKMARHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulatory activity at human cloned mGluR5 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 288.39, ALogP 3.97, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ccccc3[N+](=O)[O-])CC2)n1
InChIKey: GTADKUQSONAGQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulatory activity at human cloned mGluR5 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 333.39, ALogP 3.88, HBA 4, HBD 0, PSA 59.27, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)c1
InChIKey: ZBOXIAVGEVOBKQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulatory activity at human cloned mGluR5 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 333.39, ALogP 3.88, HBA 4, HBD 0, PSA 59.27, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2cccc(Cl)c2)CC1
InChIKey: NTDNSTJWFZRSLJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulatory activity at human cloned mGluR5 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 353.81, ALogP 4.22, HBA 4, HBD 0, PSA 59.27, QED 0.46
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(N2CCC(=CC#Cc3ccc(C#N)cn3)CC2)n1
InChIKey: XTUFFCCFMSPHIJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulatory activity at human cloned mGluR5 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 359.39, ALogP 3.14, HBA 6, HBD 0, PSA 95.95, QED 0.46
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncc(-c4ccccc4)cc3C#N)CC2)n1
InChIKey: RLYBUNYSHBYSGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulatory activity at human cloned mGluR5 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 390.49, ALogP 4.9, HBA 4, HBD 0, PSA 52.81, QED 0.58
Compound (SMILES): Cc1cnc(N2CCC/C(=C\C#Cc3cccc(C)n3)C2)c([N+](=O)[O-])c1
InChIKey: OTCIZTDNRWBZJS-REZTVBANSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulatory activity at human cloned mGluR5 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 348.41, ALogP 3.58, HBA 5, HBD 0, PSA 72.16, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: FHIWKHKLAOPBDE-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Antagonist activity at guinea pig CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 600.16, ALogP 7.99, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: AWYSEGZBFYYQQL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Antagonist activity at guinea pig CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 618.15, ALogP 8.12, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): Cc1c(CCCC(=O)O)c2cccc(C#Cc3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CCCC(=O)O
InChIKey: HUIIHFBKBWWWJM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Antagonist activity at guinea pig CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 623.64, ALogP 7.58, HBA 4, HBD 2, PSA 88.76, QED 0.05
Compound (SMILES): Cc1c(CCCC(=O)O)c2c(F)ccc(C#Cc3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CCCC(=O)O
InChIKey: HOXJOAWSVADHMC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Antagonist activity at guinea pig CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 641.63, ALogP 7.72, HBA 4, HBD 2, PSA 88.76, QED 0.05
Compound (SMILES): Cc1c(F)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: AGUZWUNQAJUHQG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Antagonist activity at guinea pig CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 583.7, ALogP 7.47, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: SILHYVDKGHXGBL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Antagonist activity at guinea pig CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 601.69, ALogP 7.61, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
InChIKey: RRYFTJVIXONIOF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as stimulation of quinpirole-stimulated mitogenesis
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.58, ALogP 4.72, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
InChIKey: KRUWNGHFXJBYSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as stimulation of quinpirole-stimulated mitogenesis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.57, ALogP 3.69, HBA 5, HBD 2, PSA 68.7, QED 0.45
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3c2)CC1
InChIKey: AENWLGXTORARIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as stimulation of quinpirole-stimulated mitogenesis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.99, ALogP 4.23, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cc2ccccc2[nH]1
InChIKey: PVDOYAVBGNHRBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as stimulation of quinpirole-stimulated mitogenesis
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 426.56, ALogP 4.65, HBA 3, HBD 2, PSA 51.37, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccccc3c2)CC1
InChIKey: FKBRVKLQNBDXPE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of quinpirole-stimulated mitogenesis
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 434.54, ALogP 2.55, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): Brc1cccc([C@@H]2C[C@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: BIFUUINQYFIGMS-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.23, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): Brc1cccc([C@H]2C[C@@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: BIFUUINQYFIGMS-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.23, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): Ic1cccc([C@@H]2C[C@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: GLNDSDBWBSURQI-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.23, ALogP 3.42, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Ic1cccc([C@H]2C[C@@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: GLNDSDBWBSURQI-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.23, ALogP 3.42, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Brc1cccc([C@H]2C[C@@H](c3ccccc3Br)n3nnnc3N2)c1
InChIKey: RCAPLHGMKCGGHB-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.12, ALogP 4.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Clc1ccccc1[C@H]1C[C@@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: ODOZGAONIWIFMB-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.67, ALogP 4.24, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Clc1ccccc1[C@@H]1C[C@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: ODOZGAONIWIFMB-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.67, ALogP 4.24, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Brc1cccc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: JHRYBPMSBXHLJL-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.12, ALogP 4.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Brc1cccc([C@H]2C[C@@H](c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: JHRYBPMSBXHLJL-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.12, ALogP 4.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Brc1cccc([C@@H]2C[C@H](c3cccc(I)c3)n3nnnc3N2)c1
InChIKey: IKCFCMWWCSYJLG-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.12, ALogP 4.19, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Brc1cccc([C@H]2C[C@@H](c3cccc(I)c3)n3nnnc3N2)c1
InChIKey: IKCFCMWWCSYJLG-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.12, ALogP 4.19, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Clc1ccc(Br)cc1[C@H]1C[C@@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: FFJYBALXSFFKRZ-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 469.57, ALogP 5, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): Clc1ccc(Br)cc1[C@@H]1C[C@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: FFJYBALXSFFKRZ-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.57, ALogP 5, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): Fc1ccc(Br)c(F)c1[C@@H]1C[C@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: ZPGJYNVLLYBBAD-OLZOCXBDSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.1, ALogP 4.62, HBA 5, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): Fc1cc(Br)cc([C@@H]2C[C@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: YTLPDXKPGXINAV-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 374.22, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Fc1cc(Br)cc([C@H]2C[C@@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: YTLPDXKPGXINAV-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.22, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Fc1cc(Br)cc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: KYKKWYKMGWBEJU-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha in human Hep3B cells assessed as downregulation of EPO mRNA expression by RT-PCR analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 453.11, ALogP 4.48, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Fc1cc(Br)cc([C@H]2C[C@@H](c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: KYKKWYKMGWBEJU-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B S304M mutant (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG-fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.11, ALogP 4.48, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): O=C(C[n+]1ccc(/C=N/O)cc1)Nc1nccs1.[Cl-]
InChIKey: ASPXOYBMPIGFKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 263.3, ALogP 0.88, HBA 5, HBD 2, PSA 78.46, QED 0.37
Compound (SMILES): O=C(C[n+]1ccc(/C=N/O)cc1)Nc1nc(-c2ccccc2)cs1.[Cl-]
InChIKey: MNZKEJPLCAJEIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 339.4, ALogP 2.54, HBA 5, HBD 2, PSA 78.46, QED 0.32
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C[n+]3ccc(/C=N/O)cc3)n2)cc1.[Cl-]
InChIKey: QDNZROYTWXAQCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 353.43, ALogP 2.85, HBA 5, HBD 2, PSA 78.46, QED 0.32
Compound (SMILES): COc1ccc(-c2csc(NC(=O)C[n+]3ccc(/C=N/O)cc3)n2)cc1.[I-]
InChIKey: QGIKMFPEPCPRRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 73600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 369.43, ALogP 2.55, HBA 6, HBD 2, PSA 87.69, QED 0.3
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)C[n+]2ccc(/C=N/O)cc2)n1.[Cl-]
InChIKey: JYQSZUXCWOEWEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 349.39, ALogP 0.98, HBA 7, HBD 2, PSA 104.76, QED 0.25
Compound (SMILES): CCOC(=O)c1csc(NC(=O)C[n+]2ccc(/C=N/O)cc2)n1.[Cl-]
InChIKey: XHRVSJYHWFSZGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 335.37, ALogP 1.05, HBA 7, HBD 2, PSA 104.76, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: NHPQGZOBHSVTAQ-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: In Vitro Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (Ham F-12 with L-Glutamine) containing 300 ug/ml G418, 100 U/ml penicillin, 100 ug/ml streptomycin and 10% heat inactivated fetal calf serum (FCS). The cells are seeded at 20'000 cells/well into 384-well black clear bottom sterile plates (Greiner). The seeded plates are incubated overnight at 37 C. in 5% CO2.Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH: water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES for use in the assay at a final concentration of 3 nM.Antagonists are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates using DMSO followed by a transfer of the dilutions into in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES. On the day of the assay, 50 ul of staining buffer.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.49, ALogP 3.1, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cc1nc(C(=O)N2CCCC[C@H]2CCOc2ccc(F)cc2)c(-c2ccccc2)s1
InChIKey: VDPZWYVAUUMDAS-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2R (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.54, ALogP 5.72, HBA 4, HBD 0, PSA 42.43, QED 0.51
Compound (SMILES): C[C@H]1[C@H](Nc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1cc(Cl)ccc1-n1nccn1
InChIKey: HSXKCWMBEOZEAA-SUMWQHHRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor(Genebank accession number NM_001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022), 10% FBS, IX Pen/Strep, IX sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #1 1039), 10%FBS, IX Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C), the supernatant was aspirated and the pellets frozen and stored at -80C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #1 1836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.88, ALogP 4.44, HBA 6, HBD 1, PSA 75.94, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIKey: XGEFTTBCWFRPGV-HNAYVOBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor(Genebank accession number NM_001525) or Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022), 10% FBS, IX Pen/Strep, IX sodium pyruvate, 10 mM HEPES, 600 ug/mL G418 and DMEM/F12 (Gibco, Cat #1 1039), 10%FBS, IX Pen/Strep, 600 ug/mL G418 media, respectively on 150 cm2 tissue culture plates, washed with 5 mM EDTA in PBS (HyClone Dulbecco's Phoshpate Buffered Saline IX with Calcium and Magnesium, Cat # SH30264.01, hereafter referred to simply as PBS) and scraped into 50 ml tubes. After centrifugation (2K xG, 5 min at 4 C), the supernatant was aspirated and the pellets frozen and stored at -80C. Cells were resuspended in PBS in the presence of 1 tablet of protease inhibitor cocktail (Roche, Cat. #1 1836145001) per 50 mL. Each cell pellet from a 15 cm plate was resuspended in 10 mL.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.45, ALogP 4.06, HBA 6, HBD 0, PSA 73.14, QED 0.61
Compound (SMILES): Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1
InChIKey: SQOCEMCKYDVLMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]-astemizole binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): c1cncc(-c2csc(-c3cncs3)c2)c1
InChIKey: WNKQZLFWZLQFOH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused Dyrk2 expressed in Escherichia coli using Woodtide as substrate after 15 mins by P81 membrane assay in presence of [33P]-g-ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 244.34, ALogP 3.93, HBA 4, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)nn2C(C)C)cc1OCC(F)(F)F
InChIKey: SNYNZBNBEOBCLP-HPRDVNIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 512.89, ALogP 5.24, HBA 5, HBD 1, PSA 90.45, QED 0.44
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cnn(C)c2C(C)C)cc1OCC(F)(F)F
InChIKey: ZZHULZAEOZXKFZ-HPRDVNIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 483.89, ALogP 6.22, HBA 4, HBD 0, PSA 47.36, QED 0.39
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1OCC1CCC1
InChIKey: IYXISBCRUGIJAV-GKOSEXJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 513.01, ALogP 6.34, HBA 5, HBD 1, PSA 76.46, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: JGJWPIOGJPAGQE-GKOSEXJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 510.01, ALogP 5.61, HBA 5, HBD 1, PSA 70.47, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CCCC1
InChIKey: JGWLJYUWJAGUIP-GKOSEXJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498, ALogP 5.76, HBA 5, HBD 1, PSA 70.47, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CCCCC1
InChIKey: CVPCMJOHHJOBAS-GKOSEXJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.03, ALogP 6.15, HBA 5, HBD 1, PSA 70.47, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1-c1ccccc1
InChIKey: ZNBMKAGWJCPLHL-GKOSEXJESA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin)
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 504.99, ALogP 6.83, HBA 4, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CC4CC4C3)c2)n(C(C)C)n1
InChIKey: JGJWPIOGJPAGQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 510.01, ALogP 5.61, HBA 5, HBD 1, PSA 70.47, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(Cl)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: ZWHNWMJLCJLVSY-GKOSEXJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 526.47, ALogP 6.13, HBA 5, HBD 1, PSA 70.47, QED 0.42
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(C)cccc1F)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: JTGPYKOMDSOGEO-VPYROQPTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 489.6, ALogP 5.27, HBA 5, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: BVSYOQKSSURMLP-GKOSEXJESA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at RORalpha (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511, ALogP 5.01, HBA 6, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(=O)CC)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: UJLSPJKXJLYRGH-GKOSEXJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 524.04, ALogP 6, HBA 5, HBD 1, PSA 70.47, QED 0.41
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(=O)C3CC3)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: IFHFVAKJNPVICQ-HPRDVNIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 536.05, ALogP 6, HBA 5, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(=O)[C@H]3C[C@H](O)C3)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: XBIFCTLXILYDKJ-YRHJFLNBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 566.08, ALogP 5.37, HBA 6, HBD 2, PSA 90.7, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(=O)CO)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: NPJTWUVIGAJRIL-HPRDVNIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 526.01, ALogP 4.59, HBA 6, HBD 2, PSA 90.7, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(=O)NC)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: CMOXGPDNZHHEGP-GKOSEXJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 525.03, ALogP 5.41, HBA 5, HBD 2, PSA 82.5, QED 0.45
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(=O)N3CC4(COC4)C3)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: SOCBDJZUDZXFGT-HPRDVNIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 593.1, ALogP 5.52, HBA 6, HBD 1, PSA 82.94, QED 0.41
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C2CCCC2)cc1N1CC2CC2C1
InChIKey: HLRDMFKUBGUXIF-BMSJAHLVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 536.05, ALogP 6.15, HBA 5, HBD 1, PSA 70.47, QED 0.41
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C2CCC2)cc1N1CC2CC2C1
InChIKey: FKTCUVHLBFADHY-BMSJAHLVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522.02, ALogP 5.76, HBA 5, HBD 1, PSA 70.47, QED 0.45
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2CC2CC2)cc1N1CC2CC2C1
InChIKey: OLKVAPHBBJHGSH-BMSJAHLVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522.02, ALogP 5.44, HBA 5, HBD 1, PSA 70.47, QED 0.45