lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(OC(F)(F)F)cc3)s1)c1c(O)ccc(F)c12
InChIKey: JQTBCQCVNGFZPW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA) Assay: SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Yi receptors (The P2Yi receptor membranes were provided by Biology and the cloning of the receptor and P2Yi receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384- well OptiPlates (PerkinElmer Life Sciences, Cat # 6007299) in a volume of 50 ui containing -15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP(PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 627.71, ALogP 8.22, HBA 8, HBD 2, PSA 73.75, QED 0.21
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(OC(F)(F)F)cc3)s1)c1c(O)ccc(Cl)c12
InChIKey: DGBSPRGCPQRSAJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 644.16, ALogP 8.74, HBA 8, HBD 2, PSA 73.75, QED 0.22
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccccc3Cl)s1)c1c(O)ccc(Cl)c12
InChIKey: WWLONCSOMDISFU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 594.61, ALogP 8.49, HBA 7, HBD 2, PSA 64.52, QED 0.24
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3cccc(Cl)c3)s1)c1c(O)ccc(Cl)c12
InChIKey: JUZZFDXQNFCXIM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 594.61, ALogP 8.49, HBA 7, HBD 2, PSA 64.52, QED 0.24
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(Cl)cc3)s1)c1c(O)ccc(Cl)c12
InChIKey: NOPWGIRXRPXHPD-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 594.61, ALogP 8.49, HBA 7, HBD 2, PSA 64.52, QED 0.24
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3cnccn3)s1)c1c(O)ccc(Cl)c12
InChIKey: UBEJQDOLXROTNC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 562.14, ALogP 6.63, HBA 9, HBD 2, PSA 90.3, QED 0.28
Compound (SMILES): Cc1cc(-c2nnc(Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c(Cl)ccc(O)c43)s2)n(C)n1
InChIKey: QHBAYXBBRZABLL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 578.19, ALogP 6.88, HBA 9, HBD 2, PSA 82.34, QED 0.27
Compound (SMILES): O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1cccc(-c2ccccc2)c1
InChIKey: FBCAVRBOPFIRSK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of Gal4-tagged PPARalpha ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 4.2, HBA 3, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1
InChIKey: HVRGLVCTBPHXCT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 376.41, ALogP 3.69, HBA 3, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): O=C(O)CCCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1
InChIKey: VLCVGZJISDPOCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 390.44, ALogP 4.08, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: DTNOBSUPIZLBQI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.43, ALogP 5.04, HBA 3, HBD 3, PSA 95.5, QED 0.43
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)c1
InChIKey: LTAXJANBEUKPEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 410.43, ALogP 5.04, HBA 3, HBD 3, PSA 95.5, QED 0.43
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: QOVXPTCADXFNFV-SQUDEMOBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.5, ALogP 2.32, HBA 6, HBD 1, PSA 72.92, QED 0.73
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2SCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: URXQHSAYAAUXTD-SQUDEMOBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in THP1 cells assessed as inhibition of MCP-1 induced chemotaxis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 485.57, ALogP 3.03, HBA 6, HBD 1, PSA 63.69, QED 0.71
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: QOVXPTCADXFNFV-NEHCWNBQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in THP1 cells assessed as inhibition of MCP-1 induced chemotaxis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.5, ALogP 2.32, HBA 6, HBD 1, PSA 72.92, QED 0.73
Compound (SMILES): CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: QOVXPTCADXFNFV-QKYBYQKWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in THP1 cells assessed as inhibition of MCP-1 induced chemotaxis
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 469.5, ALogP 2.32, HBA 6, HBD 1, PSA 72.92, QED 0.73
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCO[C@@H]1C[C@@H](NC1CCOCC1)C2
InChIKey: CAGPJJHQNXWRMO-YFVAEKQCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 439.48, ALogP 2.69, HBA 5, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): COC1COCCC1N(C)[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: RNJUEBJYAQKYPA-WNLQSZPLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.53, ALogP 2.66, HBA 6, HBD 0, PSA 64.13, QED 0.66
Compound (SMILES): COC1COCCC1N(CCCO)[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: DZNKRRCJQVRIHF-HPFZXNJXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.58, ALogP 2.41, HBA 7, HBD 1, PSA 84.36, QED 0.58
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCO[C@@H]1C[C@@H](N1CCC(c3ccccc3)CC1)C2
InChIKey: BKKKDPHEAHYCEP-DFZDUAMZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 499.58, ALogP 4.8, HBA 4, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): O=C(O)c1ccc(C2CCN([C@@H]3C[C@H]4OCC[C@@]4(C(=O)N4CCc5ncc(C(F)(F)F)cc5C4)C3)CC2)cc1
InChIKey: QTMUIOFRNWYQBV-RGODFAACSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 543.59, ALogP 4.5, HBA 5, HBD 1, PSA 82.97, QED 0.61
Compound (SMILES): O=C(O)c1cccc(C2CCN([C@@H]3C[C@H]4OCC[C@@]4(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1
InChIKey: FQYRWJAMMHBDPI-RGODFAACSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 544.57, ALogP 4.9, HBA 5, HBD 1, PSA 79.31, QED 0.59
Compound (SMILES): CNC(=O)c1cccc(C2CCN([C@@H]3C[C@H]4OCC[C@@]4(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1
InChIKey: BZRMQTCHVBQLNU-PIRIWWGTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 557.61, ALogP 4.56, HBA 5, HBD 1, PSA 71.11, QED 0.6
Compound (SMILES): O=C(NCCCCCCNC(=O)NCC12CC3CC(CC(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2
InChIKey: MMGVDGGJRXDRHR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of ACPU from recombinant human soluble epoxide hydrolase after 1.5 hrs by FRET assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 498.76, ALogP 5.58, HBA 2, HBD 4, PSA 82.26, QED 0.28
Compound (SMILES): CC(NC(=O)NCCCCNC(=O)NC(C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIKey: BHDXDGNKIARAFU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of ACPU from recombinant human soluble epoxide hydrolase after 1.5 hrs by FRET assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 498.76, ALogP 5.57, HBA 2, HBD 4, PSA 82.26, QED 0.31
Compound (SMILES): CC(NC(=O)NCCCCCCCCNC(=O)NC(C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIKey: HLBRIQHYABHTRT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of ACPU from recombinant human soluble epoxide hydrolase after 1.5 hrs by FRET assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 554.86, ALogP 7.14, HBA 2, HBD 4, PSA 82.26, QED 0.18
Compound (SMILES): O=C(NCCCCCCCCNC(=O)NC1C2CC3CC(C2)CC1C3)NC1C2CC3CC(C2)CC1C3
InChIKey: ASUYKHMYTWIQMX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of ACPU from recombinant human soluble epoxide hydrolase after 1.5 hrs by FRET assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 498.76, ALogP 5.57, HBA 2, HBD 4, PSA 82.26, QED 0.28
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: CHZFWQHXHXBIQH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured at 5 mins post substrate addition by fluorescence assay in presence of 1 mg/mL BSA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 328.5, ALogP 4.22, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: WHPRJGWBPKEYNT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 224.26, ALogP 2.36, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): O=C(O)c1cc(P(=O)(O)O)n[nH]1
InChIKey: GFFKGJJZYZDPJN-UHFFFAOYSA-N
Target: Epsin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6I3
Assay: Inhibition of PtdIns(4,5)P2 binding to Epsin1 ENTH domain (unknown origin)
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 192.07, ALogP -1.09, HBA 3, HBD 4, PSA 123.51, QED 0.44
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCN(C)C)CN2.Cl
InChIKey: BNGVJGNSCMFUAE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 291.4, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)NCC2CCN(C)C.Cl
InChIKey: QGTYGVHMQSCSKS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 291.4, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1C(CCCN)CN2.Cl
InChIKey: IXBWENUTJICSJU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 277.37, ALogP 2.39, HBA 4, HBD 2, PSA 67.59, QED 0.87
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)NCC2CCCN.Cl
InChIKey: RJNHWUOPQGPGII-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 277.37, ALogP 2.39, HBA 4, HBD 2, PSA 67.59, QED 0.87
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c1CCN2CCCN(C)C.Cl
InChIKey: GGBOCVUXKXADAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.42, ALogP 2.45, HBA 4, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)N(CCCN(C)C)CC2.Cl
InChIKey: FZYHJHDWAGIGFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 305.42, ALogP 2.45, HBA 4, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): Cc1ccc(CNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIKey: ADRUSCXPXYBGLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.99, ALogP 5.51, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIKey: JKGNOCZOVVBHFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.99, ALogP 5.21, HBA 4, HBD 2, PSA 88.26, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(Cl)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: JCWXZLDZUNAWDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 487.41, ALogP 5.85, HBA 3, HBD 2, PSA 79.03, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIKey: PFWZSDLQZGVERZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(F)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: CGZMGUYTVASJAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(F)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: QUJVYRZJKYTIDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3[N+](=O)[O-])[nH]c3ccc(Cl)cc23)c1
InChIKey: MEFZDWSXKDPPAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 497.96, ALogP 5.11, HBA 5, HBD 2, PSA 122.17, QED 0.28
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc([N+](=O)[O-])cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: FMKZRDGPSABVAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 497.96, ALogP 5.11, HBA 5, HBD 2, PSA 122.17, QED 0.28
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(N)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HBAUMQQFNPWLMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 467.98, ALogP 4.78, HBA 4, HBD 3, PSA 105.05, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase L100I mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)c1
InChIKey: ZNXAOHJFAGAAEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.02, ALogP 5.82, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3Cl)[nH]c3ccc(Cl)cc23)c1
InChIKey: CFXBVJSFEAFESL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 501.44, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3cccc(Cl)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: JWSYHRYRAITBIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 501.44, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccc(Cl)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: ADNSEXSEOGVSRN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 501.44, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3C)[nH]c3ccc(Cl)cc23)c1
InChIKey: JUASPYBAVZOJMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 481.02, ALogP 5.55, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1cccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)c1
InChIKey: JIIUDBUJWIXJQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.02, ALogP 5.55, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1ccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIKey: MDXGUIKDIGFIGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.02, ALogP 5.55, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-QGZVFWFLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-KRWDZBQOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase K103N mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): CC(C)=NNc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: IXNPNOIEHMLDIM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 276.32, ALogP 3.53, HBA 6, HBD 1, PSA 80.42, QED 0.53
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCCC3)cc2)Oc2cc(O)cc(O)c21
InChIKey: CLZHYFKPLKCUHD-ZDLGFXPLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 337.38, ALogP 3.7, HBA 5, HBD 2, PSA 70, QED 0.82
Compound (SMILES): O=C(N1CCCCC1c1ccccc1)n1cc(-c2ccc(-c3cccc(CO)c3)cc2)nn1
InChIKey: GICNKPZHUCVFNM-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of recombinant mouse ABHD6 expressed in HEK293T using 2-arachidonoylglycerol preincubated for 30 mins followed by substrate addition measured after 30 mins by LC-MS analysis
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.53, ALogP 5.3, HBA 5, HBD 1, PSA 71.25, QED 0.47
Compound (SMILES): O=C(c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)c1)N1CCCCC1
InChIKey: SGQNTNACVSWXMA-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of recombinant mouse ABHD6 expressed in HEK293T using 2-arachidonoylglycerol preincubated for 30 mins followed by substrate addition measured after 30 mins by LC-MS analysis
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 519.65, ALogP 6.43, HBA 5, HBD 0, PSA 71.33, QED 0.31
Compound (SMILES): O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cc2)c1
InChIKey: SSSCOJOXPDDHOO-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of recombinant mouse ABHD6 expressed in HEK293T using 2-arachidonoylglycerol preincubated for 30 mins followed by substrate addition measured after 30 mins by LC-MS analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 466.54, ALogP 5.38, HBA 5, HBD 1, PSA 88.32, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CC(N)CC2CCCCC2)[C@@H](O)[C@H]1O
InChIKey: MKVRCQVBVNSXAB-JJPFLPBXSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of methyltransferase activity of EHMT2 (unknown origin)-mediated dimethylation of a biotinylated histone H3 peptide at lysine-9 by FRET-based LANCE ultra G9a assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.46, ALogP 0.72, HBA 9, HBD 4, PSA 145.33, QED 0.6
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIKey: BUGHVZIQXBALLZ-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of FSHR (unknown origin) expressed in CHO cells assessed as FSH-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 570.69, ALogP 4.18, HBA 7, HBD 2, PSA 111.02, QED 0.35
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCc3nn[nH]n3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIKey: LJVURTRRJBJBFC-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of FSHR (unknown origin) expressed in CHO cells assessed as FSH-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 555.64, ALogP 3.32, HBA 9, HBD 3, PSA 145.17, QED 0.25
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2ccco2)CC1
InChIKey: HFQNWYCMQFVDDL-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of human FSHR expressed in rat granulocytes assessed as FSH-induced estradiol production after 72 hrs by radioimmunossay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.64, ALogP 3.91, HBA 6, HBD 2, PSA 98.13, QED 0.41
Compound (SMILES): CC(C)CN(Cc1ccc(-c2cccc(S(C)(=O)=O)c2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: PDAASAKPBNZZQB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from LXRalpha (unknown origin)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 477.67, ALogP 4.81, HBA 5, HBD 0, PSA 71.52, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: RXMHSSANSKRGOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4-fused RORb expressed in HEK293 cells after 5 hrs by luciferase reporter gene based transcriptional assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 477.67, ALogP 4.81, HBA 5, HBD 0, PSA 71.52, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccccc2NS(C)(=O)=O)s1)S(=O)(=O)Cc1ccccc1
InChIKey: LCFOXXDRQDOSHX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.69, ALogP 4.77, HBA 5, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2cccc(NS(C)(=O)=O)c2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: VEQRHESMTIEDQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 492.69, ALogP 4.77, HBA 5, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(NS(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: OJSRHOUBAZHNFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 492.69, ALogP 4.77, HBA 5, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(C(N)=O)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: OJUQCIBEPUVZDG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.61, ALogP 4.5, HBA 4, HBD 1, PSA 80.47, QED 0.53
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(C(=O)N(C)C)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: OYHXDMALXKKUJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.66, ALogP 5.1, HBA 4, HBD 0, PSA 57.69, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(CN)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: ATESNKGCUVKBGD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.62, ALogP 4.86, HBA 4, HBD 1, PSA 63.4, QED 0.53
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(=O)[nH]c2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: ALAKRHOLUAPWGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.57, ALogP 4.09, HBA 4, HBD 1, PSA 70.24, QED 0.6
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(N)nc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: NQANBEUBFVYIKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.58, ALogP 4.38, HBA 5, HBD 1, PSA 76.29, QED 0.59
Compound (SMILES): Cc1noc(C)c1-c1ccc(CN(CC(C)C)S(=O)(=O)Cc2ccccc2)s1
InChIKey: KZLREOQCUWPADG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 418.58, ALogP 5.01, HBA 5, HBD 0, PSA 63.41, QED 0.52
Compound (SMILES): CC(C)CN(Cc1cnc(-c2ccc(S(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: FEZXHAXVUZBSJL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 4.2, HBA 6, HBD 0, PSA 84.41, QED 0.46
Compound (SMILES): CC(C)CN(Cc1cccc(-c2ccc(S(C)(=O)=O)cc2)c1)S(=O)(=O)Cc1ccccc1
InChIKey: QUOSAZADSIMULB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: PLZDXNPMOQHWFC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)nc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: OOFXHLLDMPOVCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 472.63, ALogP 4.14, HBA 5, HBD 0, PSA 84.41, QED 0.47
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cn2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: OBGXTAPORAKUQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 472.63, ALogP 4.14, HBA 5, HBD 0, PSA 84.41, QED 0.47
Compound (SMILES): CC(C)CN(Cc1cnc(-c2ccc(S(C)(=O)=O)cc2)cn1)S(=O)(=O)Cc1ccccc1
InChIKey: MYBCMLMUKXBBAJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 473.62, ALogP 3.54, HBA 6, HBD 0, PSA 97.3, QED 0.47
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: BETLCLLQVPJRSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORc expressed in HEK293 cells after 5 hrs by luciferase reporter gene based transcriptional assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 486.66, ALogP 4.71, HBA 4, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: FEUVFGALYVKUEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.63, ALogP 3.99, HBA 4, HBD 1, PSA 97.54, QED 0.51
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(C(N)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: VQDAIDJRXUVFEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4-fused RORb expressed in HEK293 cells after 5 hrs by luciferase reporter gene based transcriptional assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.58, ALogP 4.44, HBA 3, HBD 1, PSA 80.47, QED 0.54
Compound (SMILES): CC(=O)NCc1ccc(-c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIKey: LMZKHECSLMUHNM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 464.63, ALogP 4.98, HBA 3, HBD 1, PSA 66.48, QED 0.46
Compound (SMILES): COc1cc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: APPWKMITVMBLGJ-JOCHJYFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 403.48, ALogP 4.75, HBA 5, HBD 1, PSA 85.92, QED 0.78
Compound (SMILES): CCOc1cc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: SYEBWDBFEZMPGA-HSZRJFAPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 417.51, ALogP 5.14, HBA 5, HBD 1, PSA 85.92, QED 0.7
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: OHAGKIGZLGETKX-OAQYLSRUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 404.47, ALogP 4.14, HBA 6, HBD 1, PSA 98.81, QED 0.8
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: OQPWNIVCEUVXQA-LJQANCHMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.46, ALogP 3.54, HBA 7, HBD 1, PSA 111.7, QED 0.81
Compound (SMILES): COc1cc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: SBDSRXRKPFBZKC-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 404.47, ALogP 4.14, HBA 6, HBD 1, PSA 98.81, QED 0.8
Compound (SMILES): Cc1nc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2C2CCCC2)ccc1C#N
InChIKey: RJQJDEABEOFARD-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.44, ALogP 4.13, HBA 5, HBD 1, PSA 89.58, QED 0.87
Compound (SMILES): CCOc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: UELZZZJHSVGWCD-JOCHJYFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 418.5, ALogP 4.53, HBA 6, HBD 1, PSA 98.81, QED 0.74
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: XPEDSWFHLZUGLG-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 424.89, ALogP 4.49, HBA 6, HBD 1, PSA 98.81, QED 0.76
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C(C)C)C2)ccc1C(=O)O
InChIKey: STIUBRUMWDMBIN-QGZVFWFLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 379.42, ALogP 3, HBA 7, HBD 1, PSA 111.7, QED 0.85
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(N)=O
InChIKey: OFYAWCBWRHXDLF-OAQYLSRUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 403.49, ALogP 3.54, HBA 6, HBD 1, PSA 104.6, QED 0.82
Compound (SMILES): CNC(=O)c1ccc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)nc1OC
InChIKey: GIGLOUBLJGBNFW-JOCHJYFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 417.51, ALogP 3.8, HBA 6, HBD 1, PSA 90.61, QED 0.8
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)N(C)C
InChIKey: SQHLJUMBLUSUDF-HSZRJFAPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 431.54, ALogP 4.15, HBA 6, HBD 0, PSA 81.82, QED 0.71
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(N)=O
InChIKey: UPCKDXKXFLMNKF-LJQANCHMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.47, ALogP 2.94, HBA 7, HBD 1, PSA 117.49, QED 0.82
Compound (SMILES): CNC(=O)c1ccc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)nc1OC
InChIKey: LRBFONSWDTXIPJ-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.5, ALogP 3.2, HBA 7, HBD 1, PSA 103.5, QED 0.8
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)N(C)C
InChIKey: IUNQMQGEALWGST-OAQYLSRUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.53, ALogP 3.54, HBA 7, HBD 0, PSA 94.71, QED 0.72
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)NS(C)(=O)=O
InChIKey: WMKYADUQBAAZDB-JOCHJYFZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 481.58, ALogP 3.13, HBA 8, HBD 1, PSA 124.75, QED 0.67
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)NS(C)(=O)=O
InChIKey: ITUJADZBZLVYSO-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 482.57, ALogP 2.53, HBA 9, HBD 1, PSA 137.64, QED 0.66