lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIKey: UQEJYLDSUXJKJB-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 966.57, ALogP 9.07, HBA 11, HBD 2, PSA 148.91, QED 0.09
Compound (SMILES): NCC1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIKey: SSLLEFMIZYDOTP-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 970.6, ALogP 8.5, HBA 11, HBD 3, PSA 151.14, QED 0.08
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIKey: KMPPJGOVTXGJFJ-LDLOPFEMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1013.62
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(CO)(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: XHOBCIPRGGKONP-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 971.59, ALogP 8.54, HBA 11, HBD 3, PSA 145.35, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ncc(Cl)cn3)CC2)cc1
InChIKey: HJWCGHALJJDTGO-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 944.52, ALogP 6.83, HBA 13, HBD 2, PSA 154.14, QED 0.1
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](OCCO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JLZYMXFEKQIYGR-TWOCBBPNSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.72, ALogP 6.38, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](OC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SJXDNUKSGNBVST-QZCWEDANSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 515.78, ALogP 6.84, HBA 4, HBD 1, PSA 59, QED 0.39
Compound (SMILES): CC(C)C(=O)NC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FTJSRBDTNXQZRL-ANZMIORLSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 562.79, ALogP 3.38, HBA 6, HBD 3, PSA 108.33, QED 0.44
Compound (SMILES): C[C@H](CNC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VWXNDAQYWCQZPX-WOJMBDDJSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 563.78, ALogP 2.88, HBA 6, HBD 3, PSA 111.57, QED 0.46
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: KKTCQIPPUNTAAA-CGUDRZBZSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 573.86, ALogP 5.85, HBA 5, HBD 2, PSA 79.23, QED 0.36
Compound (SMILES): C[C@H](COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: TXIATQUJSWMSID-PZCGZSAMSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 705.78, ALogP 6.73, HBA 6, HBD 2, PSA 88.46, QED 0.31
Compound (SMILES): C[C@H](CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JUHZVDKMZKMTPG-USGZZSKXSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 732.8, ALogP 6.08, HBA 6, HBD 3, PSA 108.33, QED 0.29
Compound (SMILES): COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1OC[C@](O)(CO)[C@H]1O
InChIKey: TYIIHTIQHWAIAM-BMGDILEWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-50-N-methyluronamide from human recombinant A3AR expressed in CHO cells
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 421.84, ALogP 0.71, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1OC[C@@](O)(CO)[C@H]1O
InChIKey: TYIIHTIQHWAIAM-QGTPRVQTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-50-N-methyluronamide from human recombinant A3AR expressed in CHO cells
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.84, ALogP 0.71, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): Cc1ccc(CCCC[C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1
InChIKey: AOTIJLLHMOIGTB-VGWMRTNUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat intestinal maltase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 279.38, ALogP 0.76, HBA 4, HBD 4, PSA 72.72, QED 0.58
Compound (SMILES): COc1ccc(CCCC[C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1
InChIKey: LSLFNXACKCUPBW-VGWMRTNUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat intestinal maltase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.38, ALogP 0.46, HBA 5, HBD 4, PSA 81.95, QED 0.55
Compound (SMILES): OC[C@@H]1N[C@@H](CCCCc2ccc(O)cc2)[C@H](O)[C@H]1O
InChIKey: FSTMLQIUWBDDRD-AJNGGQMLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat intestinal maltase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 281.35, ALogP 0.16, HBA 5, HBD 5, PSA 92.95, QED 0.48
Compound (SMILES): OC[C@@H]1N[C@@H](CCCCc2ccc(F)cc2)[C@H](O)[C@H]1O
InChIKey: NCIBNAATYWGBOH-AJNGGQMLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat intestinal maltase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 283.34, ALogP 0.59, HBA 4, HBD 4, PSA 72.72, QED 0.58
Compound (SMILES): OC[C@@H]1N[C@@H](CCCCc2cc(F)cc(F)c2)[C@H](O)[C@H]1O
InChIKey: GZHGGBXCNHLRJN-AJNGGQMLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of Wistar rat intestinal maltase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 301.33, ALogP 0.73, HBA 4, HBD 4, PSA 72.72, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=c2\oc3ccccc3cc2CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
InChIKey: BUDRBKDVTWJHME-OZRPTZGMSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Antagonist activity against human galectin 9 N-terminal domain by fluorescence polarization assay
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 653.66, ALogP -1.83, HBA 14, HBD 7, PSA 238.17, QED 0.13
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3o/c2=N\S(=O)(=O)c2ccc(C)cc2)[C@H]1OC(C)=O
InChIKey: VFWPCBBUJMZACS-IEDABOLISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Antagonist activity against human galectin 3 by fluorescence polarization assay
Measurement: Kd = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 547.58, ALogP 1.57, HBA 10, HBD 2, PSA 154.09, QED 0.4
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3o/c2=N\S(=O)(=O)c2ccccc2)[C@H]1O
InChIKey: PFHWOJRXBZTSAO-RYCFRMNSSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Antagonist activity against human galectin 3 by fluorescence polarization assay
Measurement: Kd = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 491.52, ALogP 0.69, HBA 9, HBD 3, PSA 148.02, QED 0.43
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3o/c2=N\S(=O)(=O)c2ccccc2)[C@H]1OC(C)=O
InChIKey: WNAPUKMLSAUOIJ-DOUVXQEGSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Antagonist activity against human galectin 9 N-terminal domain by fluorescence polarization assay
Measurement: Kd = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 533.56, ALogP 1.26, HBA 10, HBD 2, PSA 154.09, QED 0.4
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3oc2=O)[C@H]1O
InChIKey: SEGZMJNGWKYDDQ-NMNMXBMNSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Antagonist activity against human galectin 3 by fluorescence polarization assay
Measurement: Kd = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 352.34, ALogP -0.24, HBA 8, HBD 3, PSA 118.59, QED 0.63
Compound (SMILES): O=C1C=CC(=O)C(CC(=O)O)=C1
InChIKey: RAPRJRLALQKSHB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as [13C]-labeled 9-mer cleavage product formation using 66-mer substrate after 25 mins by LC-MS method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 166.13, ALogP 0.1, HBA 3, HBD 1, PSA 71.44, QED 0.59
Compound (SMILES): O=C1C=CC(=O)C(CNCC(=O)Nc2cccc(OCc3ccccc3)c2)=C1
InChIKey: IZLKYATWGNGQLH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as [13C]-labeled 9-mer cleavage product formation using 66-mer substrate after 25 mins by LC-MS method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 376.41, ALogP 2.43, HBA 5, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): O=C1C=CC(=O)C(Nc2cccc(C(=O)NCc3ccc(Oc4ccccc4)cc3)n2)=C1
InChIKey: HLTALSIGQAVXQC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as [13C]-labeled 9-mer cleavage product formation using 66-mer substrate after 25 mins by LC-MS method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.44, ALogP 3.81, HBA 6, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): O=C1C=CC(=O)C(Cn2cnc(C(=O)NCc3ccc(-c4ccccc4)cc3)n2)=C1
InChIKey: XIHOJBZEOSOUNZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as [13C]-labeled 9-mer cleavage product formation using 66-mer substrate after 25 mins by LC-MS method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.42, ALogP 2.51, HBA 6, HBD 1, PSA 93.95, QED 0.64
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCN1CCCC1
InChIKey: PSQOHCXMGXRDON-JCUKEYOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Mixed type inhibition of Torpedo californica AChE by Lineweaver-Burk plot
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 447.7, ALogP 5.98, HBA 4, HBD 1, PSA 49.77, QED 0.24
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCN1CCCC1
InChIKey: HXOKBNPDNJPLDR-UEQJIGKFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 461.73, ALogP 6.37, HBA 4, HBD 1, PSA 49.77, QED 0.21
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCCN1CCCC1
InChIKey: JXHKDMRGJSLLTN-WJLKJTLYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 475.76, ALogP 6.76, HBA 4, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): CCN(CC)CCOC(=O)C[C@@H](C)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: KZPFRVRONUBYMU-PETUGJSASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.67, ALogP 5.45, HBA 4, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): CCN(CC)CCCOC(=O)C[C@@H](C)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: DXCFTARDAMBCLY-HZMCFHPPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 435.69, ALogP 5.84, HBA 4, HBD 1, PSA 49.77, QED 0.24
Compound (SMILES): CCN(CC)CCCCOC(=O)C[C@@H](C)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: BQYWVWFBJLXJCX-JCUKEYOKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 449.72, ALogP 6.23, HBA 4, HBD 1, PSA 49.77, QED 0.21
Compound (SMILES): CCN(CC)CCCCCOC(=O)C[C@@H](C)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: OIQUQGHWRGMUNL-UEQJIGKFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 463.75, ALogP 6.62, HBA 4, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): CCN(CC)CCCCCCOC(=O)C[C@@H](C)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C
InChIKey: XXJJMRALMDGHTA-WJLKJTLYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 477.77, ALogP 7.01, HBA 4, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCN1CCCCC1
InChIKey: XOSYYCYRQMXWDG-HZMCFHPPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.68, ALogP 5.59, HBA 4, HBD 1, PSA 49.77, QED 0.38
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCN1CCCCC1
InChIKey: VRPYULDLXQBWRW-JCUKEYOKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 447.7, ALogP 5.98, HBA 4, HBD 1, PSA 49.77, QED 0.25
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCN1CCCCC1
InChIKey: KLXKCYILAMMDQG-UEQJIGKFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 461.73, ALogP 6.37, HBA 4, HBD 1, PSA 49.77, QED 0.22
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCCN1CCCCC1
InChIKey: PUNNLRDMZGQTJQ-WJLKJTLYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 475.76, ALogP 6.76, HBA 4, HBD 1, PSA 49.77, QED 0.19
Compound (SMILES): O=C(C[n+]1ccccc1)N/N=C/c1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1.[Cl-].[Cl-]
InChIKey: GOPDSMGPFRLSCB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 402.46, ALogP 0.56, HBA 4, HBD 2, PSA 90.68, QED 0.33
Compound (SMILES): CC(O)c1c(F)cncc1-c1cc2cc(Cl)c(F)cc2o1
InChIKey: BUWBHCMFBQJWEN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in NCI-H295R cells assessed as reduction in aldosterone formation
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 309.7, ALogP 4.48, HBA 3, HBD 1, PSA 46.26, QED 0.76
Compound (SMILES): Cn1c(=O)oc2cc(-c3cncc(C(O)C(F)(F)F)c3)ccc21
InChIKey: GQVSMEMOQJCMIH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in NCI-H295R cells assessed as reduction in aldosterone formation
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 324.26, ALogP 2.79, HBA 5, HBD 1, PSA 68.26, QED 0.79
Compound (SMILES): Cc1ccncc1-c1cc(F)c2c(c1)CCc1nnc(C)n1-2
InChIKey: SJOFEHGUJFUHSO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase expressed in V79 MZ cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 294.33, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): c1ccc2c(-c3cccc4cncn34)cccc2c1
InChIKey: HMNQDXFMYVAXKB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase in homogenized rat glomerulosa tissue
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 244.3, ALogP 4.15, HBA 2, HBD 0, PSA 17.3, QED 0.49
Compound (SMILES): CC1CCCC(c2ccc(C#N)cc2-c2ccc(F)cc2)n2cncc21
InChIKey: INBJPPFZDPWSKT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.42, ALogP 5.44, HBA 3, HBD 0, PSA 41.61, QED 0.62
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1Cc2cncn2C(C[C@H](O)c2ccccc2)S1(=O)=O
InChIKey: SUODWKMMJQIJQB-GZOQVGHDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 68 nM (pChEMBL 7.166999816894531)
Descriptors: MW 431.95, ALogP 4.07, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): CCOC(=O)c1cncn1C1c2ccccc2C(=O)OC1(C)C
InChIKey: RIKRXYKHWAQYAY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 314.34, ALogP 2.6, HBA 6, HBD 0, PSA 70.42, QED 0.81
Compound (SMILES): CCS(=O)(=O)NCc1cncc(-c2c(C)c3ccccc3n2C)c1
InChIKey: HIPNHSSCPKEQNG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.45, ALogP 2.99, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): Cn1c(-c2cncc3ccccc23)nc2ccc(F)c(F)c21
InChIKey: INCMATLUFSMWKH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase expressed in V79 MZ cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 295.29, ALogP 4.07, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): Cc1cncc(-c2cc3n(n2)CCC(=O)N3)c1
InChIKey: VSCJWTNZZZNGJT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase expressed in V79 MZ cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 228.25, ALogP 1.6, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): COc1cccc2c1CCC1C(c3cnc[nH]3)C21
InChIKey: ZJLGJEJGRRINJB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase by cell based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 240.31, ALogP 2.86, HBA 2, HBD 1, PSA 37.91, QED 0.88
Compound (SMILES): c1cncc(C2CCCCCCC2)c1
InChIKey: ZRZZFUDORMLHAC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 189.3, ALogP 3.91, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): CCS(=O)(=O)N(Cc1cncc(-c2cccc(Cl)c2Cl)c1)C1CC1
InChIKey: KDYIJMWVVGULGH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in NCI-H295R cells assessed as reduction in aldosterone formation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.32, ALogP 4.37, HBA 3, HBD 0, PSA 50.27, QED 0.74
Compound (SMILES): CC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(C2CCCN(S(C)(=O)=O)C2)n1
InChIKey: ZXYVATMRKYIVRV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in G402 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 434.95, ALogP 3.16, HBA 5, HBD 0, PSA 83.47, QED 0.74
Compound (SMILES): CC(c1ccncc1)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1
InChIKey: DNTMCNBTTISIRL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]T0901317 from human RoRc expressed in HepG2 cells by scintillation proximity binding assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 523.52, ALogP 5.94, HBA 4, HBD 1, PSA 39.6, QED 0.41
Compound (SMILES): Cc1cc(CN2CCN(Cc3ccncc3)CC2)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HSUQYJQLSYQEOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]T0901317 from human RoRc expressed in HepG2 cells by scintillation proximity binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 523.52, ALogP 5.69, HBA 4, HBD 1, PSA 39.6, QED 0.42
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1ccc(CN2CCN(Cc3ccncc3)CC2)cc1
InChIKey: JWMVVKIBOQCNKQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]T0901317 from human RoRc expressed in HepG2 cells by scintillation proximity binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 523.52, ALogP 5.69, HBA 4, HBD 1, PSA 39.6, QED 0.42
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C(CO)CCO)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: WVAFSWYVSJYKKW-CFKRRBBYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgamma (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 787, ALogP 1.73, HBA 14, HBD 8, PSA 217.22, QED 0.15
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7ccccc7O)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: GFNMMTIAEFWJGL-UQGUSJQLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in Drosophilla S2 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 885.06, ALogP 3.96, HBA 15, HBD 7, PSA 223.29, QED 0.15
Compound (SMILES): COC(=O)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
InChIKey: VNTSJUKQBOHRNF-SUSMYJSZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in Drosophilla S2 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 756.93, ALogP 1.91, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): COc1ccccc1S(=O)(=O)N1Cc2ccccc2COCC1Cc1ccccc1
InChIKey: PAZMEIINGJELHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 423.53, ALogP 4.03, HBA 4, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2COCC1Cc1ccccc1
InChIKey: PXVLWZSQRKDBEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 444.56, ALogP 4.57, HBA 4, HBD 0, PSA 59.5, QED 0.46
Compound (SMILES): O=S(=O)(c1cc(F)ccc1OC(F)(F)F)N1Cc2nccnc2-n2ccnc2[C@H]1Cc1ccccc1
InChIKey: DMDMTZGNNRXWFZ-GOSISDBHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 519.48, ALogP 4.19, HBA 7, HBD 0, PSA 90.21, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1OC(F)(F)F)N1Cc2cncnc2-n2ccnc2[C@H]1Cc1ccccc1
InChIKey: IUAYRWIBLSPBDT-GOSISDBHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 501.49, ALogP 4.05, HBA 7, HBD 0, PSA 90.21, QED 0.41
Compound (SMILES): Cc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIKey: MDNCTLPREGRJBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 444.69, ALogP 6.29, HBA 3, HBD 1, PSA 65.09, QED 0.6
Compound (SMILES): Cc1c(S(=O)(=O)NCCO)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIKey: OLCHQIAPBFUJIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 488.74, ALogP 5.91, HBA 4, HBD 2, PSA 71.33, QED 0.51
Compound (SMILES): Cc1c(S(N)(=O)=O)cc(-c2cn(S(=O)(=O)N3CCCCC3)c3ccccc23)n1CC1CCCCC1
InChIKey: WEZHZNVZIGARSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 518.71, ALogP 4.22, HBA 6, HBD 1, PSA 107.4, QED 0.53
Compound (SMILES): Cc1c(C(=O)NC2CCOCC2)cc(-c2cc(C(C)(C)C)c3c(c2)C2(CCO3)CC2)n1CC1CCCCC1
InChIKey: GKYVGLVSZSEDHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.74, ALogP 7.06, HBA 4, HBD 1, PSA 52.49, QED 0.46
Compound (SMILES): Cc1c(C(=O)N[C@H]2C[C@H](C(=O)O)C2)cc(-c2ccc(-[n+]3cccn3C(C)C)c(C(C)(C)C)c2)n1CC1CCCCC1
InChIKey: LVBBQMPLAOCUDM-MCZWQBSQSA-O
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 559.78, ALogP 6.59, HBA 4, HBD 2, PSA 80.14, QED 0.31
Compound (SMILES): Cc1c(C(=O)N2CC3(CCS(=O)(=O)CC3)C2)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)n1CC1CCCCC1
InChIKey: YCZKTFVFELUGJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 639.88, ALogP 5.92, HBA 6, HBD 1, PSA 105.55, QED 0.36
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(CCS(=O)(=O)CC4)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: JQFYVJPIAXFVPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 643.9, ALogP 5.81, HBA 7, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1C
InChIKey: QLKWBZGQDXUAPZ-WGSAOQKQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 596.22, ALogP 5.95, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl
InChIKey: YVMQUIHDHWLADX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment
Measurement: IC50 < 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 462.9, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](CO)Oc3ccc(NC(=O)c4c(F)cccc4Cl)cc32)c1
InChIKey: HCQFZBHIZZBEBK-MRXNPFEDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment
Measurement: IC50 < 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 501.92, ALogP 3.55, HBA 6, HBD 2, PSA 119.73, QED 0.55
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1C(F)(F)F
InChIKey: IOUBONWXFKVWEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment
Measurement: IC50 < 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 531.41, ALogP 5.7, HBA 5, HBD 1, PSA 81.06, QED 0.34
Compound (SMILES): O=C([O-])c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1.[Na+]
InChIKey: DAMLLLSFQOOVFF-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 463.77, ALogP 5.3, HBA 5, HBD 1, PSA 85.08, QED 0.42
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1O
InChIKey: HCVYKPCTDSMHCB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 478.79, ALogP 5.61, HBA 5, HBD 2, PSA 92.42, QED 0.37
Compound (SMILES): O=C([O-])c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)NCCO)ccc23)cc1.[Na+]
InChIKey: WPCXKNGWGFJHQW-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 531.87, ALogP 4.48, HBA 6, HBD 3, PSA 121.52, QED 0.34
Compound (SMILES): O=C(O)c1ccc(-c2nn(S(=O)(=O)c3ccccc3C(F)(F)F)c3ccccc23)cc1
InChIKey: MYKGDAQLKXYOHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 446.41, ALogP 4.66, HBA 5, HBD 1, PSA 89.26, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: PNHNAYPNWQHBLI-QRQLOZEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 473.01, ALogP 6.64, HBA 4, HBD 2, PSA 92.43, QED 0.4
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c1
InChIKey: GJVLJGNLTQOUIZ-QRQLOZEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RoRc-LBD expressed in CHO cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 473.01, ALogP 6.64, HBA 4, HBD 2, PSA 92.43, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2nnn([C@H]3C[C@@H](CC(C)(C)C)C3)c2C(F)(F)F)c(C)c1
InChIKey: RSINIPXJQJTQLA-GBESFXJTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RoRc-LBD expressed in CHO cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 508.59, ALogP 6.28, HBA 5, HBD 2, PSA 97.11, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(Oc3ccc(Cl)cc3C(F)(F)F)s2)cc1
InChIKey: WXIRSECPLCRIQE-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 606.05, ALogP 7.12, HBA 7, HBD 1, PSA 109.15, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3)c(C(C)C)c2)cc1
InChIKey: MUDTVDFCGYCKCE-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 = 1 nM (pChEMBL 9)
Descriptors: MW 421.56, ALogP 5.45, HBA 3, HBD 1, PSA 63.24, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: CBYGRUDVWLATGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 497.92, ALogP 5.88, HBA 4, HBD 1, PSA 72.47, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)F)c(Cl)c2)cc1
InChIKey: OXZOXZKEQLBDCW-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 = 1 nM (pChEMBL 9)
Descriptors: MW 514.38, ALogP 6.24, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cccc(-c3cc(Cl)ccc3Cl)c2)cc1
InChIKey: QZGZCCCTRFIGEZ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 448.37, ALogP 5.64, HBA 3, HBD 1, PSA 63.24, QED 0.53
Compound (SMILES): Cc1noc(C)c1COc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(Cl)cc2)cc1
InChIKey: RACBWZDCKRPLSF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RoRc-LBD in human PBMC cells assessed as inhibition of IL-17A production by luciferase assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 448.97, ALogP 5.38, HBA 5, HBD 0, PSA 72.64, QED 0.46
Compound (SMILES): Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCc3ccncc3)cc2)c(C)c1
InChIKey: CBBTUIHEAVYTPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment
Measurement: IC50 < 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 424.57, ALogP 5.13, HBA 4, HBD 0, PSA 59.5, QED 0.5
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(C(O)CN3CCOCC3)c(CO)c2)cc1
InChIKey: XMKGOIRZEGDLQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 476.64, ALogP 2.96, HBA 6, HBD 2, PSA 90.31, QED 0.55
Compound (SMILES): CC(C)c1ccc(N(C(C)C(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)cc2)nc1
InChIKey: MHVBWCHVZNJXOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RoRc-LBD in human PBMC cells assessed as inhibition of IL-17A production by luciferase assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 460.64, ALogP 5.25, HBA 5, HBD 0, PSA 68.73, QED 0.51
Compound (SMILES): Cc1ccc(C(NC(=O)Cc2ccc(OCC(O)c3cccnc3C)cc2)c2ccccc2)c(C)c1
InChIKey: VMCLDYBIYIVMLB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.61, ALogP 5.57, HBA 4, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): Cc1ccc(C(NC(=O)Cc2ccc3oc(C(O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1
InChIKey: DIURRJOJDQOMFC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 494.59, ALogP 6.18, HBA 5, HBD 2, PSA 88.5, QED 0.28
Compound (SMILES): Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc(OCc2c(C)noc2C)cc1)c1ccc(Cl)cc1
InChIKey: GVOXWGMETKSNNT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 509.43, ALogP 6.93, HBA 4, HBD 1, PSA 64.36, QED 0.28
Compound (SMILES): Cc1cnc(C(CCC(C)C)NC(=O)Cc2ccc3oc(C(O)c4c(C)noc4C)cc3c2)c(C)c1
InChIKey: KUMIJJVCGTUCST-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 489.62, ALogP 5.97, HBA 6, HBD 2, PSA 101.39, QED 0.3
Compound (SMILES): Cc1ccc([C@@H](NC(=O)Cc2ccc3oc(C(c4ccncc4)N4CC(N)C4)cc3c2)c2ccccc2)c(C)c1
InChIKey: GRUZNBXOQLIPOX-CDRRMRQFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 530.67, ALogP 5.63, HBA 5, HBD 2, PSA 84.39, QED 0.27
Compound (SMILES): Cc1ccc(C(NC(=O)Cc2ccc(N(CC(=O)O)Cc3c(C)noc3C)cc2)c2ccccc2)cc1
InChIKey: NCOYUDNNLZUPHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD expressed in cells assessed as SRC1 to 2 coactivator peptide recruitment
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.6, ALogP 5.14, HBA 5, HBD 2, PSA 95.67, QED 0.32
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: REZIDSMJLKSTKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.98, ALogP 6.33, HBA 4, HBD 2, PSA 86.92, QED 0.33
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1
InChIKey: PIBUURJIMMZKSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.54, ALogP 4.13, HBA 4, HBD 2, PSA 91.5, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(Cl)c(Cl)c3)c(F)c2)CC1
InChIKey: UVGNUQSLESLFEA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from RoRc-LBD (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 514.45, ALogP 4.54, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): CC(C)CN(Cc1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: SYYAUMCMYDORDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from RoRc-LBD (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.68, ALogP 3.48, HBA 5, HBD 0, PSA 83.99, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CCCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KXOOBRHIKIGXPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc in human skin model assessed as suppression of IL-17F level relative to control
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 446.39, ALogP 4.91, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): NC(=O)c1ccc2c(c1)CCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: MFYCJZYFTKMTSM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc in human skin model assessed as suppression of IL-17F level relative to control
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 418.34, ALogP 3.66, HBA 3, HBD 2, PSA 66.56, QED 0.75
Compound (SMILES): OC(c1ccc(CN2CCCc3cc(-c4cn[nH]c4)ccc32)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: YITSELXMYQIJNT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc in human skin model assessed as suppression of IL-17F level relative to control
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 455.4, ALogP 5.34, HBA 3, HBD 2, PSA 52.15, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3)c(Oc3ccccc3)c2)cc1
InChIKey: JXWFLWDGAISEOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORc (unknown origin) assessed as inhibition of fluorescein-D22 recruitment by TR-FRET assay
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 471.58, ALogP 6.12, HBA 4, HBD 1, PSA 72.47, QED 0.34