lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCCOc1ccc(F)cc1)C(=O)c1nc(C)sc1-c1ccccc1
InChIKey: WJRQWWJMRUBYIP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at orexin-2 receptor (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.5, ALogP 5.19, HBA 4, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): C[C@@H]1CC[C@@H](c2nc(C(C)(C)O)c(C3CC3)o2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: JJUJCSCLIFGWIQ-NVXWUHKLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at orexin-2 receptor (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.53, ALogP 3.77, HBA 7, HBD 1, PSA 97.28, QED 0.66
Compound (SMILES): Cc1oc([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3ncnn3)C2)nc1C(C)(C)O
InChIKey: XBHFHVZZJPNRNM-UKRRQHHQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at orexin-2 receptor (unknown origin)
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 410.48, ALogP 2.59, HBA 8, HBD 1, PSA 110.17, QED 0.7
Compound (SMILES): C[C@@H]1CC[C@@H](c2csc(C(C)(C)O)n2)CN1C(=O)c1cscc1-n1nccn1
InChIKey: OSWKJZVTRUEBIY-CHWSQXEVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of human orexin-A-induced Ca2+ flux preincubated for 5 mins followed by orexin-A induction measured 1 sec interval for 5 mins by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 417.56, ALogP 3.42, HBA 8, HBD 1, PSA 84.14, QED 0.7
Compound (SMILES): Cc1sc([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)nc1C(C)(C)O
InChIKey: JWDLGROAYNEGLW-GDBMZVCRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of human orexin-A-induced Ca2+ flux preincubated for 5 mins followed by orexin-A induction measured 1 sec interval for 5 mins by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425.56, ALogP 3.67, HBA 7, HBD 1, PSA 84.14, QED 0.69
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2nccc(C(C)(C)O)c2F)CN1C(=O)c1ccccc1-n1ncnn1
InChIKey: RTQRTDNTSYPMAJ-HUUCEWRRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of human orexin-A-induced Ca2+ flux preincubated for 5 mins followed by orexin-A induction measured 1 sec interval for 5 mins by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.48, ALogP 2.5, HBA 8, HBD 1, PSA 106.26, QED 0.65
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ncccc2C(C)(C)O)CN1C(=O)c1ccsc1-n1nccn1
InChIKey: PVEGWTCRTFASBO-HUUCEWRRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of human orexin-A-induced Ca2+ flux preincubated for 5 mins followed by orexin-A induction measured 1 sec interval for 5 mins by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.53, ALogP 3.02, HBA 8, HBD 1, PSA 93.37, QED 0.67
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)CN1C(=O)c1ccccc1-n1ncnn1
InChIKey: LTWMSKWPKRAWBB-UKRRQHHQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of human orexin-A-induced Ca2+ flux preincubated for 5 mins followed by orexin-A induction measured 1 sec interval for 5 mins by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.41, ALogP 3.15, HBA 7, HBD 0, PSA 86.03, QED 0.63
Compound (SMILES): COc1cc(C(=O)N2CC[C@H]2c2nc(-c3cccc(Cl)c3C)no2)c(-n2nccn2)cc1C
InChIKey: XABSGZKQRPNJSC-SFHVURJKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of human orexin-A-induced calcium flux preincubated for 120 mins followed by orexin-A induction measured every 1 sec by FLIPR assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 464.91, ALogP 4.18, HBA 8, HBD 0, PSA 99.17, QED 0.44
Compound (SMILES): COc1cc(C(=O)N2CC[C@H]2c2noc(-c3cccc(Cl)c3OC)n2)c(-n2nccn2)cc1C
InChIKey: JTRBZPNNQMWVFP-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed as inhibition of human orexin-A-induced calcium flux preincubated for 120 mins followed by orexin-A induction measured every 1 sec by FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 480.91, ALogP 3.88, HBA 9, HBD 0, PSA 108.4, QED 0.41
Compound (SMILES): O=C(c1ccccc1-c1ncccn1)N1C2CCC1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIKey: INBVGVYJGNXKID-BLDCVEFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CFiQ cells assessed as inhibition of orexin-A-induced Ca2+ release preincubated for 15 to 30 mins followed by orexin-A induction by FLIPR assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.43, ALogP 3.81, HBA 6, HBD 1, PSA 83.9, QED 0.66
Compound (SMILES): O=C(c1ccccc1-c1cccs1)N1C2CCC1[C@H](COc1ccc(F)cn1)C2
InChIKey: JIEFEDOEWSOKJT-FVWXCPNNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CFiQ cells assessed as inhibition of orexin-A-induced Ca2+ release preincubated for 15 to 30 mins followed by orexin-A induction by FLIPR assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 408.5, ALogP 5.02, HBA 4, HBD 0, PSA 42.43, QED 0.6
Compound (SMILES): O=C(c1ccccc1-n1nccn1)N1CC2CC1[C@H](Oc1ccc(F)cn1)C2
InChIKey: IXVDHKPYSUJISB-ZTUNLMCQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CFiQ cells assessed as inhibition of orexin-A-induced Ca2+ release preincubated for 15 to 30 mins followed by orexin-A induction by FLIPR assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.4, ALogP 2.48, HBA 6, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): O=C(c1ccccc1-c1ncccn1)N1CC2CCC1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIKey: NFCVBPAPRRTXCA-ZCDVPAHGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CFiQ cells assessed as inhibition of orexin-A-induced Ca2+ release preincubated for 15 to 30 mins followed by orexin-A induction by FLIPR assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.46, ALogP 4.06, HBA 6, HBD 1, PSA 83.9, QED 0.64
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), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CFiQ cells assessed as inhibition of orexin-A-induced Ca2+ release preincubated for 15 to 30 mins followed by orexin-A induction by FLIPR assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin-1 receptor expressed in CFiQ cells assessed as inhibition of orexin-A-induced Ca2+ release preincubated for 15 to 30 mins followed by orexin-A induction by FLIPR assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Biological Assay: The in vitro affinity of the compounds for the human orexin-1 and orexin-2 receptors was determined by competitive radioligand binding using [3H]SB SB674042 (1-(5-(2-fluoro-phenyl)-2-methyl-thiazol-4-yl)-1-((S)-2-(5-phenyl-(1,3,4)oxadiazol-2-ylmethyl)-pyrrolidin-1-yl)-methanone) (Langmead et al., British Journal of Pharmacology 2004, 141:340-346) and [3H]EMPA (N-ethyl-2[(6-methoxy-pyridin-3-yl)-(toluene-2-sulfonyl)-amino]-N-pyridin-3-ylmethyl acetamide) (Malherbe et al., British Journal of Pharmacology, 2009, 156(8), 1326-1341), respectively. The in vitro functional antagonism of the compounds on the human orexin-1 and orexin-2 receptors was determined using fluorometric imaging plate reader (FLIPR) based calcium assays.
Measurement: Ki = 868 nM (pChEMBL 6.059999942779541)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant His6-tagged Dyrk1A expressed in Escherichia coli using Woodtide as substrate after 15 mins by P81 membrane assay in presence of [33P]-g-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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(-c2cn(C)nc2C(C)C)cc1OCC(F)(F)F
InChIKey: WBQSXESWRDKQHR-GKOSEXJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
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(-c2cnn(C)c2C(C)C)cc1OCC(F)(F)F
InChIKey: ZZHULZAEOZXKFZ-HPRDVNIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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(CC(N)=O)nn2C(C)C)cc1OCC(F)(F)F
InChIKey: RBGCOAOGWQWWRI-HPRDVNIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 526.92, ALogP 5.17, HBA 5, HBD 1, PSA 90.45, QED 0.41
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1OCC(F)(F)F
InChIKey: LCWWSULSIFUZJH-GKOSEXJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 526.92, ALogP 6.1, 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)cc1OCC1CCC1
InChIKey: IYXISBCRUGIJAV-GKOSEXJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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)cc1OCC(C)C
InChIKey: FULLABAUEBBPKT-UNLAWSRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 501, ALogP 6.19, HBA 5, HBD 1, PSA 76.46, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1OC1CC2CC2C1
InChIKey: AXCUJSHCDDRIJE-GKOSEXJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 525.02, ALogP 6.34, HBA 5, HBD 1, PSA 76.46, QED 0.39
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
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-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
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-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
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)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: PYEUHRIDYAOHOH-HPRDVNIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 495.99, ALogP 5.22, HBA 5, HBD 1, PSA 70.47, QED 0.46
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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(C)C)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: CNVZIRGUILLNPX-VPYROQPTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) transfected in HEK293T cells after 16 to 20 hrs by GAL4 luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 538.07, ALogP 6.25, HBA 5, HBD 1, PSA 70.47, QED 0.39
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-NTGFBHAESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) transfected in HEK293T cells after 16 to 20 hrs by GAL4 luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
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)[C@H]3C[C@H](O)C3)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: XBIFCTLXILYDKJ-YRHJFLNBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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)CN(C)C)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: DPXPBAWKARJZNH-VPYROQPTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 553.08, ALogP 5.16, HBA 6, HBD 1, PSA 73.71, QED 0.42
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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(=O)N3CC(O)C3)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: KWKVOAWLMVCXHB-HPRDVNIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 567.07, ALogP 4.86, HBA 6, HBD 2, PSA 93.94, QED 0.44
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(=O)NCCO)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: KPZNREPSZCBVAX-HPRDVNIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 555.05, ALogP 4.77, HBA 6, HBD 3, PSA 102.73, QED 0.37
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(=O)NC(CO)CO)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: CHTIFDHNJHNTOZ-HPRDVNIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) transfected in HEK293T cells after 16 to 20 hrs by GAL4 luciferase reporter gene assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 585.08, ALogP 4.13, HBA 7, HBD 4, PSA 122.96, QED 0.3
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(=O)OC(C)C)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: YQZGCJYFHDVINM-VPYROQPTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 554.07, ALogP 6.61, HBA 6, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(=O)OC3(C)CC3)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: LKZGNCDKHKKKKN-GKOSEXJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) transfected in HEK293T cells after 16 to 20 hrs by GAL4 luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 566.08, ALogP 6.76, HBA 6, HBD 1, PSA 79.7, QED 0.34
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
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)nn2CC(C)(C)C)cc1N1CC2CC2C1
InChIKey: SDMHBLKCFQHKJQ-VPYROQPTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 538.07, ALogP 6.08, 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)nn2C2COC2)cc1N1CC2CC2C1
InChIKey: GFKJGIBXWUGVHD-BMSJAHLVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 524, ALogP 4.61, HBA 6, HBD 1, PSA 79.7, QED 0.51
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), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 522.02, ALogP 5.44, 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)nn2C(C)C2CC2)cc1N1CC2CC2C1
InChIKey: UZBUSCTWIRRONO-HPRDVNIFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 536.05, ALogP 6, HBA 5, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): CC(=O)Nc1cc(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)n(C(C)C)n1
InChIKey: CZCYKTLYAQHJOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 513.02, ALogP 5.54, HBA 6, HBD 1, PSA 83.36, QED 0.47
Compound (SMILES): CC(=O)Nc1nc(C(C)C)c(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)s1
InChIKey: SJHVCKKHMDJXRU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 530.07, ALogP 6.35, HBA 6, HBD 1, PSA 78.43, QED 0.4
Compound (SMILES): CC(=O)Nc1nc(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)n(C(C)C)n1
InChIKey: XHFVNNYFDCLKOC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 514.01, ALogP 4.94, HBA 7, HBD 1, PSA 96.25, QED 0.5
Compound (SMILES): CC(=O)Nc1cn(C(C)C)c(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)n1
InChIKey: BEFAQGKMJDTWGM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 513.02, ALogP 5.54, HBA 6, HBD 1, PSA 83.36, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: IHMXIXXXCQYFLP-IYARVYRRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 453.6, ALogP 4.2, HBA 6, HBD 0, PSA 82.14, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@@H](Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: IHMXIXXXCQYFLP-HDICACEKSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 453.6, ALogP 4.2, HBA 6, HBD 0, PSA 82.14, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(S(C)(=O)=O)cc3F)CC2)CC1
InChIKey: AHLXXFCNLCSIFA-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 471.59, ALogP 4.34, HBA 6, HBD 0, PSA 82.14, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(S(C)(=O)=O)c(F)c3)CC2)CC1
InChIKey: YJURBCAKUXHXOT-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 471.59, ALogP 4.34, HBA 6, HBD 0, PSA 82.14, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(C#N)cc3)CC2)CC1
InChIKey: XQORTTOFCIYWRP-MXVIHJGJSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 400.52, ALogP 4.66, HBA 5, HBD 0, PSA 71.79, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(S(C)(=O)=O)cn3)CC2)CC1
InChIKey: LBVDJXAFBKDTID-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 454.59, ALogP 3.59, HBA 7, HBD 0, PSA 95.03, QED 0.67
Compound (SMILES): CC(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(S(C)(=O)=O)nc3)CC2)CC1
InChIKey: CCJKJIRNMRHRGY-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.56, ALogP 3.2, HBA 7, HBD 0, PSA 95.03, QED 0.67
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1O[C@H]1CC[C@H](OC2CCN(C(=O)OC(C)C)CC2)CC1
InChIKey: YKUPDOYJJSESIU-IYARVYRRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.59, ALogP 3.51, HBA 7, HBD 0, PSA 95.03, QED 0.65
Compound (SMILES): Cc1nc(O[C@H]2CC[C@H](OC3CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1C(=O)N(C)C
InChIKey: QGJZCNZLQJHOHH-WGSAOQKQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.6, ALogP 4.2, HBA 6, HBD 0, PSA 81.2, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1
InChIKey: OAPUAQWORNSPBN-WKILWMFISA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 455.58, ALogP 2.99, HBA 8, HBD 0, PSA 107.92, QED 0.67
Compound (SMILES): CC(C)S(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cn1
InChIKey: NPLNRCPGFZKICQ-IYARVYRRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 483.63, ALogP 3.76, HBA 8, HBD 0, PSA 107.92, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(C#N)cn3)CC2)CC1
InChIKey: XSZLOVGAJHENIK-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 402.5, ALogP 3.45, HBA 7, HBD 0, PSA 97.57, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3ccc(S(C)(=O)=O)nn3)CC2)CC1
InChIKey: BZUSFWAKFVKNMZ-WKILWMFISA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 455.58, ALogP 2.99, HBA 8, HBD 0, PSA 107.92, QED 0.67
Compound (SMILES): CC(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1
InChIKey: OOZUGTUUVHOIQS-WKILWMFISA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 441.55, ALogP 2.6, HBA 8, HBD 0, PSA 107.92, QED 0.66
Compound (SMILES): CC1(OC(=O)N2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)CC1
InChIKey: QSLSLQXCEGGUET-WKILWMFISA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 453.56, ALogP 2.74, HBA 8, HBD 0, PSA 107.92, QED 0.65
Compound (SMILES): C[C@H](CF)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1
InChIKey: XHHSPXXIRLGGBF-BZUAXINKSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 459.54, ALogP 2.55, HBA 8, HBD 0, PSA 107.92, QED 0.61
Compound (SMILES): C[C@@H](CF)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1
InChIKey: XHHSPXXIRLGGBF-JYJNAYRXSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 459.54, ALogP 2.55, HBA 8, HBD 0, PSA 107.92, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)OC(CF)CF)CC3)CC2)cn1
InChIKey: QHYYAJLNYXXUNY-SHTZXODSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 477.53, ALogP 2.5, HBA 8, HBD 0, PSA 107.92, QED 0.56
Compound (SMILES): C[C@@H](OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1)C(F)(F)F
InChIKey: CRMDMXFYUNDUFA-RBSFLKMASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.52, ALogP 3.14, HBA 8, HBD 0, PSA 107.92, QED 0.59
Compound (SMILES): C[C@H](OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1)C(F)(F)F
InChIKey: CRMDMXFYUNDUFA-KKUMJFAQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 495.52, ALogP 3.14, HBA 8, HBD 0, PSA 107.92, QED 0.59
Compound (SMILES): CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CC2)cn1
InChIKey: UELPEIDTYUYPHA-JOCQHMNTSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 549.49, ALogP 3.68, HBA 8, HBD 0, PSA 107.92, QED 0.49
Compound (SMILES): CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)OC4CCOC4)CC3)CC2)cn1
InChIKey: VIZJAUDSCRTGLT-IBOPQAGSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 469.56, ALogP 1.98, HBA 9, HBD 0, PSA 117.15, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)Oc4ccccc4)CC3)CC2)cn1
InChIKey: QXCOYYIBKPSJHY-WGSAOQKQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 475.57, ALogP 3.25, HBA 8, HBD 0, PSA 107.92, QED 0.63
Compound (SMILES): CCC(F)(F)C(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1
InChIKey: RRZKJFUOXRQZDN-SHTZXODSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 461.53, ALogP 2.62, HBA 7, HBD 0, PSA 98.69, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)C4(C(F)(F)F)CCCC4)CC3)CC2)cn1
InChIKey: RMLWSHBQPCYZLP-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 519.59, ALogP 3.7, HBA 7, HBD 0, PSA 98.69, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)C4(C(F)(F)F)CC4)CC3)CC2)cn1
InChIKey: RETZDZQKNCJPIL-SHTZXODSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 491.53, ALogP 2.92, HBA 7, HBD 0, PSA 98.69, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(CC(F)(F)F)CC3)CC2)cn1
InChIKey: SBJNIHDBQGTMPW-HDJSIYSDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 437.48, ALogP 2.61, HBA 7, HBD 0, PSA 81.62, QED 0.68
Compound (SMILES): CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(CC4(C(F)(F)F)CC4)CC3)CC2)cn1
InChIKey: ANIDPORIGUTQGM-WKILWMFISA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.55, ALogP 3.39, HBA 7, HBD 0, PSA 81.62, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(CC4(C(F)(F)F)CCC4)CC3)CC2)cn1
InChIKey: PKAKEFGIXRDJRP-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 491.58, ALogP 3.78, HBA 7, HBD 0, PSA 81.62, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(CC4(C(F)(F)F)CCCC4)CC3)CC2)cn1
InChIKey: XIPBWXALMSQPHS-IYARVYRRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 505.6, ALogP 4.17, HBA 7, HBD 0, PSA 81.62, QED 0.55
Compound (SMILES): CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(CC4(F)CCCC4)CC3)CC2)cn1
InChIKey: VEVDSFGPCXSSMQ-IYARVYRRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 455.6, ALogP 3.33, HBA 7, HBD 0, PSA 81.62, QED 0.62
Compound (SMILES): CC(C)c1noc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)n1
InChIKey: ABMCSARJAUPWAN-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 479.6, ALogP 2.76, HBA 10, HBD 0, PSA 120.54, QED 0.56
Compound (SMILES): CC(C)c1nc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)no1
InChIKey: AGOVITAGWJLCPM-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 479.6, ALogP 2.76, HBA 10, HBD 0, PSA 120.54, QED 0.56
Compound (SMILES): CC(F)Cc1noc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)n1
InChIKey: CHMDBLHAMULVBN-ATBAIXNZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 497.59, ALogP 2.53, HBA 10, HBD 0, PSA 120.54, QED 0.51
Compound (SMILES): CC(F)Cc1nc(CN2CCC(O[C@H]3CC[C@H](Oc4cnc(S(C)(=O)=O)cn4)CC3)CC2)no1
InChIKey: JVJYJGVCNIQKSX-ATBAIXNZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 497.59, ALogP 2.53, HBA 10, HBD 0, PSA 120.54, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(OC2CCCC(Oc3ccc(S(C)(=O)=O)cc3)C2)CC1
InChIKey: FFVWUYMHYGHHJI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.6, ALogP 4.2, HBA 6, HBD 0, PSA 82.14, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: IHMXIXXXCQYFLP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 453.6, ALogP 4.2, HBA 6, HBD 0, PSA 82.14, QED 0.66
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cc2c(cc1N1CCOCC1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: MYKOWJJYOMYUGY-UNOMPAQXSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase (unknown origin) using ATP and SB2 substrate incubated at 37 degC for 2 hrs by kinase-Glo reagent based luminescent kinase assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 447.47, ALogP 4.13, HBA 4, HBD 4, PSA 98.49, QED 0.45
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cc2c(cc1N1CCOCC1)/C(=C/c1ccc3c(c1)OCO3)C(=O)N2
InChIKey: RKCLJWJVYHLKIO-JAIQZWGSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase (unknown origin) using ATP and SB2 substrate incubated at 37 degC for 2 hrs by kinase-Glo reagent based luminescent kinase assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 502.5, ALogP 4.53, HBA 6, HBD 3, PSA 101.16, QED 0.45
Compound (SMILES): CCN(CC)c1cc2c(cc1NC(C)=O)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: WTTDZPGEQWCOMZ-DHDCSXOGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase (unknown origin) using ATP and SB2 substrate incubated at 37 degC for 2 hrs by kinase-Glo reagent based luminescent kinase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.41, ALogP 3.31, HBA 3, HBD 3, PSA 77.23, QED 0.73