lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)NNS(=O)(=O)c1ccc(OC)cc1
InChIKey: FSHVFZXGUQPLIE-JTSKRJEESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]CGP-42112A from human AT2 receptor expressed in HEK293 cells
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 499.59, ALogP 2.09, HBA 7, HBD 3, PSA 131.42, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)NC(=O)[C@@H](NC(=O)c1cccc(Cn2ccnc2)c1)[C@@H](C)CC
InChIKey: FZKCLFAJXIBCHW-LPHOPBHVSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]CGP-42112A from human AT2 receptor expressed in HEK293 cells
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 434.56, ALogP 2.32, HBA 6, HBD 2, PSA 110.16, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: PZRKVFRFFXYHLC-WJEISLPKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1789.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: YLKHLNBBLXCREP-RKSJCQKQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1706.93
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: PSTCYHWGYLNTCY-IXMPYJESSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1682.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: BKBOHGWOOAWOGT-OWWRUJIXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1763.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: ZNQJATJYRLHMEV-OWWRUJIXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1763.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: DHQVSWLJWYUJET-OIMILWGFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 1705.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: NEDGSWCZIABEGN-IXMPYJESSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1682.94
Compound (SMILES): Cc1cc(-c2noc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: CHQZHGLXVFJOAI-QHNQYTFYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 497.62, ALogP 3.53, HBA 8, HBD 3, PSA 117.71, QED 0.44
Compound (SMILES): CCc1cc(-c2noc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)n2)cc(C)c1CCC(=O)O
InChIKey: JVFNCNSLPZOKHG-WIYYLYMNSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Agonist activity at rat S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 436.58, ALogP 5.96, HBA 5, HBD 1, PSA 76.22, QED 0.52
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCCNC(CC(=O)O)C(=O)O
InChIKey: HXUUYXYBUHQKIC-LDJSFYOUSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 527.68, ALogP 5.07, HBA 6, HBD 3, PSA 112.93, QED 0.25
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(O)CNCC(=O)O
InChIKey: LCBPQCJTNRKZFB-YIDNPFNZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 485.65, ALogP 4.2, HBA 6, HBD 3, PSA 95.86, QED 0.41
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(O)CN1CC(C(=O)O)C1
InChIKey: KGKIVXCNBXLMOF-VPYMBCGJSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 511.68, ALogP 4.54, HBA 6, HBD 2, PSA 87.07, QED 0.46
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCCNC(=O)CO
InChIKey: AALJXEDSLAMLQM-HYBUGGRVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 469.65, ALogP 4.66, HBA 5, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: ZNZYHCAWXHUQGO-YIDNPFNZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 485.65, ALogP 3.63, HBA 6, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(=O)O
InChIKey: MBRVQYJFGUVGKD-DYESRHJHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.55, ALogP 5.25, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1CCC(=O)O
InChIKey: VMKQFJOMSICOBS-AUSIDOKSSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 410.58, ALogP 5.8, HBA 3, HBD 1, PSA 54.37, QED 0.59
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(N)=O
InChIKey: JIDACICLZBLBLB-DYESRHJHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 411.57, ALogP 4.65, HBA 4, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): CNC(=O)COc1c(C)cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc1C
InChIKey: MYIHEVSZRDPJEE-XMSQKQJNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 425.59, ALogP 4.91, HBA 4, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CNCCOc1c(C)cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc1C
InChIKey: JAVNZMNMLGOMQH-DENIHFKCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 411.61, ALogP 5.38, HBA 4, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCNCCO
InChIKey: QEKPYOYQQSXBKE-NFBKMPQASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 441.64, ALogP 4.75, HBA 5, HBD 2, PSA 58.56, QED 0.41
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCN(C)C
InChIKey: GUIJMDUZMOKKRC-NFBKMPQASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.64, ALogP 5.72, HBA 4, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCCN
InChIKey: ZUQDFZDASKMBBY-DENIHFKCSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.61, ALogP 5.51, HBA 4, HBD 1, PSA 52.32, QED 0.46
Compound (SMILES): CNCCCOc1c(C)cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc1C
InChIKey: HIZAJVDPLRKQJL-NFBKMPQASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.64, ALogP 5.77, HBA 4, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): O=C1c2cccc(F)c2OCC1c1ccccc1
InChIKey: SFLDITPKEYNRDS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 242.25, ALogP 3.18, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C1c2ccccc2OCC1c1ccccc1F
InChIKey: ZVXULMMMODCQQI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 242.25, ALogP 3.18, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C1c2ccccc2OCC1c1cccc(F)c1
InChIKey: RPHVONRCFROPTE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 242.25, ALogP 3.18, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C1c2ccccc2OCC1c1ccc(F)cc1
InChIKey: XKAFGKFIJBGYAP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 242.25, ALogP 3.18, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C1c2ccccc2OCC1c1cc(F)cc(F)c1
InChIKey: DZHXHJPYEOPVKS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.24, ALogP 3.32, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): COc1ccc2c(c1)C(=O)C(c1cccnc1)CO2
InChIKey: AOBBNRRTJZUIJZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.27, ALogP 2.45, HBA 4, HBD 0, PSA 48.42, QED 0.83
Compound (SMILES): O=C1c2cccc(F)c2OCC1c1cccnc1
InChIKey: VUOFDHXIEUNPPC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 243.24, ALogP 2.58, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): O=C1c2cc(F)ccc2OCC1c1cccnc1
InChIKey: AWTGRDYTUFOKOH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus-infected cell system using 7-methoxy-trifluoromethylcoumarin as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 243.24, ALogP 2.58, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): COc1ccc([C@@H](O)[C@@H](C)Oc2ccc([C@H]3O[C@H](c4ccc(OC)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC
InChIKey: JYXVAMLAJSGCDL-PLCQSOOISA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of HIF1 in human T47D cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.66, ALogP 6.32, HBA 8, HBD 1, PSA 84.84, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1ccc(OC)cc1
InChIKey: YCOLJFHHEARPIK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate assessed as decrease in uric acid formation preincubated for 5 mins
Measurement: IC50 = 36480 nM (pChEMBL 4.440000057220459)
Descriptors: MW 360.41, ALogP 4.82, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): COC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1ccc(O)cc1
InChIKey: LJGWMEBWSCBURX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate assessed as decrease in uric acid formation preincubated for 5 mins
Measurement: IC50 = 23980 nM (pChEMBL 4.619999885559082)
Descriptors: MW 346.38, ALogP 4.52, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1ccc(OC)c(OC)c1
InChIKey: WNJLIJUJRDUPDB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate assessed as decrease in uric acid formation preincubated for 5 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 390.44, ALogP 4.83, HBA 5, HBD 0, PSA 53.99, QED 0.6
Compound (SMILES): COC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1cccs1
InChIKey: FMMAVXNCTZBIOE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate assessed as decrease in uric acid formation preincubated for 5 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.41, ALogP 4.87, HBA 4, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): COC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1ccco1
InChIKey: RFIXDGGFUQIHFL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate assessed as decrease in uric acid formation preincubated for 5 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 320.34, ALogP 4.4, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1cccs1
InChIKey: VCGXVFYPEZBJLF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate assessed as decrease in uric acid formation preincubated for 5 mins
Measurement: IC50 = 11420 nM (pChEMBL 4.940000057220459)
Descriptors: MW 350.44, ALogP 5.26, HBA 4, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1ccco1
InChIKey: LKJCEWDETAYAHH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate assessed as decrease in uric acid formation preincubated for 5 mins
Measurement: IC50 = 13240 nM (pChEMBL 4.880000114440918)
Descriptors: MW 334.37, ALogP 4.79, HBA 4, HBD 0, PSA 48.67, QED 0.65
Compound (SMILES): COC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1sccc1C
InChIKey: IBJZXKGHISDDBQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate assessed as decrease in uric acid formation preincubated for 5 mins
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 350.44, ALogP 5.18, HBA 4, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): COC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1ccc[nH]1
InChIKey: OPAQJUKYGLVIAL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate assessed as decrease in uric acid formation preincubated for 5 mins
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 319.36, ALogP 4.14, HBA 3, HBD 1, PSA 51.32, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)Oc2ccc3ccccc3c2C1c1ccccc1
InChIKey: HCSPUUGFMREMHT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate assessed as decrease in uric acid formation preincubated for 5 mins
Measurement: IC50 = 44440 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.41, ALogP 5.2, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3cccc(Cl)c3)s2)cc1
InChIKey: UTTWGXILYZAPMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 558.51, ALogP 6.93, HBA 5, HBD 1, PSA 80.31, QED 0.24
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3F)s2)cc1
InChIKey: AAYKDTRBBPQGCJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.05, ALogP 6.41, HBA 5, HBD 1, PSA 80.31, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3cccc(F)c3)s2)cc1
InChIKey: XXPNMHPZWJXACX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 542.05, ALogP 6.41, HBA 5, HBD 1, PSA 80.31, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)c(C(=O)c3cccc(F)c3)s2)cc1
InChIKey: NAUYVLIMXBJFHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 575.61, ALogP 6.78, HBA 5, HBD 1, PSA 80.31, QED 0.19
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)C3CCCCC3)s2)cc1
InChIKey: GPAQHNOXIVTTAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.65, ALogP 5.55, HBA 6, HBD 1, PSA 93.2, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: MDMLFHGEDDZHNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 490.61, ALogP 5.02, HBA 6, HBD 1, PSA 93.2, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3Cl)c(C(=O)c3ccccc3)s2)cc1
InChIKey: DFKCZXNTLZJLBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 525.05, ALogP 5.67, HBA 6, HBD 1, PSA 93.2, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: SIXZPIREJPLCQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 525.05, ALogP 5.67, HBA 6, HBD 1, PSA 93.2, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: MDGFZPGMRMKLBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.05, ALogP 5.67, HBA 6, HBD 1, PSA 93.2, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: HRAAQONRZAJFER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.62, ALogP 4.89, HBA 7, HBD 1, PSA 116.99, QED 0.33
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(CN(C)C)c3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: HMESUMWVSKICEE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 547.7, ALogP 5.08, HBA 7, HBD 1, PSA 96.44, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C(=O)O)c3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: YDMFEUDMZCMEQF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.62, ALogP 4.71, HBA 7, HBD 2, PSA 130.5, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: GRWNPFJXINLSNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3cccc(Cl)c3)s2)cc1
InChIKey: MFJQTDWFJSRKDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccc(Cl)cc3)s2)cc1
InChIKey: VATCIRFWCXQUBO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3F)s2)cc1
InChIKey: BTOYRMRQYYZQLJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 543.04, ALogP 5.81, HBA 6, HBD 1, PSA 93.2, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3cccc(F)c3)s2)cc1
InChIKey: JTZDUAVNHDMASK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 543.04, ALogP 5.81, HBA 6, HBD 1, PSA 93.2, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: JBSXPUQDSVYBAE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.62, ALogP 5.62, HBA 5, HBD 1, PSA 80.31, QED 0.33
Compound (SMILES): CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: RZRQJICXYQPEQJ-YKEYHJQHSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Inhibition of mouse GOAT expressed in HEK293FT cells co-expressing pre-proghrelin assessed as reduction in ghrelin octanoylation incubated for 24 hrs by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 518.74, ALogP 6.34, HBA 4, HBD 1, PSA 87.03, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: KJVGZSAFVVAUIG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.06, ALogP 6.27, HBA 5, HBD 1, PSA 80.31, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(C#N)c3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: TYLLBTUIUGVOQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.63, ALogP 5.49, HBA 6, HBD 1, PSA 104.1, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: PDIFKINHSRCGJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Activity at human RoRc in human Jurkat cells assessed as inhibition of IL-17 promoter
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 558.51, ALogP 6.93, HBA 5, HBD 1, PSA 80.31, QED 0.24
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nccs2)cc1
InChIKey: ZGLOAGNASTUPGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.4, ALogP 2.12, HBA 5, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(C)cs2)cc1
InChIKey: AAMMIPIPKCYIRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.43, ALogP 2.43, HBA 5, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(C3CCCCC3)cs2)cc1
InChIKey: FMUWLZYBMYXLSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.55, ALogP 4.17, HBA 5, HBD 1, PSA 76.13, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-ISKZKTAESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-TUMPALJSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-OMFLSPAHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-XTSUNIPVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-GTRFARQXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-YUMGDYKJSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1749.01
Compound (SMILES): COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)N(CC(=O)c3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1OC
InChIKey: BBLCZUTYFXGOAW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of p-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversal of paclitaxel resistance
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 653.68, ALogP 5.48, HBA 10, HBD 0, PSA 119.06, QED 0.13
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1
InChIKey: PEPWVZMBSOOVLI-DEIHTGSNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using (7-methoxycoumarin-4-yl)acetyl-SEVNL*DAEFRK(2,4-dinitrophenyl)-RR-NH2) as substrate by FRET assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 648.68, ALogP 2.78, HBA 10, HBD 4, PSA 184.55, QED 0.17
Compound (SMILES): CSc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1
InChIKey: OWFMIDKWOVWZNT-DEIHTGSNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using (7-methoxycoumarin-4-yl)acetyl-SEVNL*DAEFRK(2,4-dinitrophenyl)-RR-NH2) as substrate by FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 664.75, ALogP 3.5, HBA 10, HBD 4, PSA 175.32, QED 0.15
Compound (SMILES): [N-]=[N+]=Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1
InChIKey: LPNSQUKVJBNHJO-OYFGVDPJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using (7-methoxycoumarin-4-yl)acetyl-SEVNL*DAEFRK(2,4-dinitrophenyl)-RR-NH2) as substrate by FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 659.67, ALogP 3.72, HBA 10, HBD 4, PSA 224.08, QED 0.09
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: FDVAHTZCXWTCQS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.5, ALogP 3.78, HBA 5, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3Cl)cs2)cc1
InChIKey: BQDGCCRAQZITEN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.94, ALogP 4.44, HBA 5, HBD 1, PSA 76.13, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)cs2)cc1
InChIKey: BDPNYFHHGJEJIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.94, ALogP 4.44, HBA 5, HBD 1, PSA 76.13, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: IVGURRDIAQWTNH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.94, ALogP 4.44, HBA 5, HBD 1, PSA 76.13, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3Cl)cs2)cc1
InChIKey: RCAZITXRRVCTPX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.39, ALogP 5.09, HBA 5, HBD 1, PSA 76.13, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIKey: SRZZTBALLKJXKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 455.39, ALogP 5.09, HBA 5, HBD 1, PSA 76.13, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1
InChIKey: PKGOATHAVKKAKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.39, ALogP 5.09, HBA 5, HBD 1, PSA 76.13, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C)s2)cc1
InChIKey: AKCDAITVMGANKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.53, ALogP 4.09, HBA 5, HBD 1, PSA 76.13, QED 0.68
Compound (SMILES): CCc1sc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)nc1-c1ccccc1
InChIKey: IWJJCTZHSVFQEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.55, ALogP 4.35, HBA 5, HBD 1, PSA 76.13, QED 0.62
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(C)C)s2)cc1
InChIKey: UGKIQJDGIHMGBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.58, ALogP 4.91, HBA 5, HBD 1, PSA 76.13, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1
InChIKey: UVPYBRXTAWOMSZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.62, ALogP 5.38, HBA 5, HBD 1, PSA 76.13, QED 0.37
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(Oc3ccccc3)s2)cc1
InChIKey: KSZNMBWHHRKIBH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.6, ALogP 5.58, HBA 6, HBD 1, PSA 85.36, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)OC)s2)cc1
InChIKey: CLNVNBONGGZZSR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 3.57, HBA 7, HBD 1, PSA 102.43, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1
InChIKey: MMJIVJLDMSHCSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.54, ALogP 3.99, HBA 6, HBD 1, PSA 93.2, QED 0.57
Compound (SMILES): CCC(=O)c1sc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)nc1-c1ccccc1
InChIKey: HIWQXTZQCLXVMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.56, ALogP 4.38, HBA 6, HBD 1, PSA 93.2, QED 0.52
Compound (SMILES): CCC(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1
InChIKey: UCLVGSMQUVDYHP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.2, ALogP 4.47, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CC(C)CC(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1
InChIKey: YJROPBJTXCZHED-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.25, ALogP 5.1, HBA 3, HBD 1, PSA 41.99, QED 0.85