lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)Cc1ccc(F)cc1
InChIKey: AXLXDMCCHNCTRW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 359.78, ALogP 4.56, HBA 3, HBD 1, PSA 59.16, QED 0.54
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)CCc1ccccc1
InChIKey: XPWZVZRASOIWHR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 355.82, ALogP 4.81, HBA 3, HBD 1, PSA 59.16, QED 0.51
Compound (SMILES): c1ccn2cccc2c1
InChIKey: HOBCFUWDNJPFHB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 117.15, ALogP 1.94, HBA 1, HBD 0, PSA 4.41, QED 0.5
Compound (SMILES): CCOC(=O)c1cc2ccc(Cl)cc2[nH]1
InChIKey: FSMZLIBWSAMADK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 223.66, ALogP 3, HBA 2, HBD 1, PSA 42.09, QED 0.8
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: DLFXYHXMQWTTSB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 457.56, ALogP 4.85, HBA 5, HBD 1, PSA 84.99, QED 0.46
Compound (SMILES): CCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: UQLGCIRFNNFGKZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 471.58, ALogP 5.24, HBA 5, HBD 1, PSA 84.99, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2cccc3ccccc23)cc1
InChIKey: HSEFAXKXEWSOGH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 461.97, ALogP 5.5, HBA 4, HBD 1, PSA 75.76, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc3ccccc3c2)cc1
InChIKey: WHZFAJYEXJWWSI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 33750 nM (pChEMBL 4.46999979019165)
Descriptors: MW 427.53, ALogP 4.84, HBA 4, HBD 1, PSA 75.76, QED 0.51
Compound (SMILES): Cc1ccccc1C1=NN(c2ccc(S(N)(=O)=O)cc2)C(c2ccc3ccccc3c2)C1
InChIKey: DTOSICPIIPECKT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3Cl)CC2c2ccc3ccccc3c2)cc1
InChIKey: BIAVIKBVTJZJOG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 461.97, ALogP 5.5, HBA 4, HBD 1, PSA 75.76, QED 0.44
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)c1
InChIKey: XMVTYJNGLRSMOT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): COc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)c1
InChIKey: QBDCDXFJSXBXGX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 457.56, ALogP 4.85, HBA 5, HBD 1, PSA 84.99, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(F)c3)CC2c2ccc3ccccc3c2)cc1
InChIKey: GXTKOOYKFOIAAT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 445.52, ALogP 4.98, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(Br)c3)CC2c2ccc3ccccc3c2)cc1
InChIKey: CYWCRGAEIMKYTA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 13890 nM (pChEMBL 4.860000133514404)
Descriptors: MW 506.43, ALogP 5.61, HBA 4, HBD 1, PSA 75.76, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(I)c3)CC2c2ccc3ccccc3c2)cc1
InChIKey: RLILVSDCEHRYOZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 553.43, ALogP 5.45, HBA 4, HBD 1, PSA 75.76, QED 0.34
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: XJWLMPXBCDULME-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: SOQUQUULZBJGPR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 18960 nM (pChEMBL 4.71999979019165)
Descriptors: MW 457.56, ALogP 4.85, HBA 5, HBD 1, PSA 84.99, QED 0.46
Compound (SMILES): CCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: WEUFMBNLGSJUJM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 18310 nM (pChEMBL 4.739999771118164)
Descriptors: MW 471.58, ALogP 5.24, HBA 5, HBD 1, PSA 84.99, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccc3ccccc3c2)cc1
InChIKey: QUGGOMITCPEQQZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 19810 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.52, ALogP 4.98, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccc3ccccc3c2)cc1
InChIKey: BDBAYMZOFMAWRY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 461.97, ALogP 5.5, HBA 4, HBD 1, PSA 75.76, QED 0.44
Compound (SMILES): C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21
InChIKey: SRPCXEFYFVDUFQ-KBKZQPOHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.37, ALogP 0.25, HBA 8, HBD 6, PSA 178.38, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: SXNKGENAHNQHOV-JNRWAQIZSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]-Tyr3-NT from human NTS2 receptor expressed in 1321N1 cell membranes incubated for 30 mins by gamma-counting based competitive radioligand binding assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 791.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C[Si](C)(C)C)C(=O)O
InChIKey: HMLFJQHLNZZDCB-VDXNIVNJSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]-Tyr3-NT from human NTS2 receptor expressed in 1321N1 cell membranes incubated for 30 mins by gamma-counting based competitive radioligand binding assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 791.08
Compound (SMILES): C[Si](C)(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: GHSASOSXURNENS-JNRWAQIZSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]-Tyr3-NT from human NTS2 receptor expressed in 1321N1 cell membranes incubated for 30 mins by gamma-counting based competitive radioligand binding assay
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 821.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[Si](C)(C)CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCCN)C(=O)O
InChIKey: JKNYDBWUVJUVPS-CVUOCSEZSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]-Tyr3-NT from human NTS2 receptor expressed in 1321N1 cell membranes incubated for 30 mins by gamma-counting based competitive radioligand binding assay
Measurement: IC50 = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 849.24
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JXXKKBSAIYYKNT-JNRWAQIZSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]-Tyr3-NT from human NTS2 receptor expressed in 1321N1 cell membranes incubated for 30 mins by gamma-counting based competitive radioligand binding assay
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 833.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[Si](C)(C)CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: KCJQSOXJEGOSQZ-GCNYMACQSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [125I]-Tyr3-NT from human NTS2 receptor expressed in 1321N1 cell membranes incubated for 30 mins by gamma-counting based competitive radioligand binding assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 805.11
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIKey: KTBSXLIQKWEBRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 553.52, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) by alpha-screen assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): NCCCn1c(CCN)nc2cc(C(N)=O)ccc21
InChIKey: DUMWKJNRWPLXHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 261.33, ALogP -0.01, HBA 5, HBD 3, PSA 112.95, QED 0.68
Compound (SMILES): NCCCn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: BFYCMYOVFCLUBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 294.36, ALogP 2.15, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCc1nc2cc(C(N)=O)ccc2n1CCN
InChIKey: ZIUDYZQXWLZHAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 247.3, ALogP -0.4, HBA 5, HBD 3, PSA 112.95, QED 0.67
Compound (SMILES): NCCCc1nc2cc(C(N)=O)ccc2n1CCN
InChIKey: MOKCYTZJKSPXTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.33, ALogP -0.01, HBA 5, HBD 3, PSA 112.95, QED 0.68
Compound (SMILES): NCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21
InChIKey: XMMZUEFCWDQOPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 287.37, ALogP 0.56, HBA 5, HBD 3, PSA 98.96, QED 0.76
Compound (SMILES): NCCn1c(C2CCCCC2)nc2cc(C(N)=O)ccc21
InChIKey: PTYYLKYBWXHUAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 286.38, ALogP 2.14, HBA 4, HBD 2, PSA 86.93, QED 0.9
Compound (SMILES): NCCn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: GRPCMXXIMAUHGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.33, ALogP 1.76, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCn1c(Cc2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: CDNDTAMGJSUNJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.36, ALogP 1.68, HBA 4, HBD 2, PSA 86.93, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1
InChIKey: FTNJYSPZRLVCRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 305.34, ALogP 1.63, HBA 5, HBD 2, PSA 110.72, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1
InChIKey: WNDFGHNETHKRJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 294.36, ALogP 2.07, HBA 4, HBD 2, PSA 86.93, QED 0.77
Compound (SMILES): CC(C)c1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1
InChIKey: MHPLRNLCNXCONX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 322.41, ALogP 2.88, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCn1c(-c2ccc(C(F)(F)F)cc2)nc2cc(C(N)=O)ccc21
InChIKey: YFTYZXGAHZHPCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 348.33, ALogP 2.78, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCn1c(-c2ccc(O)cc2)nc2cc(C(N)=O)ccc21
InChIKey: KWEZKHGEBPQUGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 296.33, ALogP 1.47, HBA 5, HBD 3, PSA 107.16, QED 0.68
Compound (SMILES): NCCn1c(-c2ccc(O)cc2O)nc2cc(C(N)=O)ccc21
InChIKey: OLSYOMSQELHWKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.33, ALogP 1.17, HBA 6, HBD 4, PSA 127.39, QED 0.57
Compound (SMILES): NCCn1c(-c2ccncc2)nc2cc(C(N)=O)ccc21
InChIKey: ZFIVJYBMTDFXSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 281.32, ALogP 1.16, HBA 5, HBD 2, PSA 99.82, QED 0.75
Compound (SMILES): NCCn1c(-c2cccnc2N)nc2cc(C(N)=O)ccc21
InChIKey: YJRFYYFWALBQNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 296.33, ALogP 0.74, HBA 6, HBD 3, PSA 125.84, QED 0.65
Compound (SMILES): NCCn1c(-c2cncnc2)nc2cc(C(N)=O)ccc21
InChIKey: DSLQBZVDQBCYLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.31, ALogP 0.55, HBA 6, HBD 2, PSA 112.71, QED 0.73
Compound (SMILES): CCCNc1ncc(-c2ccncc2-c2ccccc2Cl)s1
InChIKey: MQTJEEKHACVRND-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phosphorylation after 5 hrs
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 329.86, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): CCCNc1ncc(-c2ccncc2-c2ccccc2C)s1
InChIKey: CBENURGLPWKCQB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phosphorylation after 5 hrs
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 309.44, ALogP 5, HBA 4, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): CCCNc1ncc(-c2ccncc2-c2ccccc2C(F)(F)F)s1
InChIKey: BMJLHJQTBQSODA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phosphorylation after 5 hrs
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 363.41, ALogP 5.71, HBA 4, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): CCCNc1ncc(-c2ccncc2-c2ccc(OC)cc2C(F)(F)F)s1
InChIKey: FRMJTYJTRIGVMG-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phosphorylation after 5 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.43, ALogP 5.72, HBA 5, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): Nc1ncc(-c2ccncc2-c2ccccc2Cl)s1
InChIKey: DBAQXRPFHQUQMA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phosphorylation after 5 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.77, ALogP 4.11, HBA 4, HBD 1, PSA 51.8, QED 0.77
Compound (SMILES): Cc1nc(C)c(CNc2nc(C3CC3)nc(Cl)c2C)s1
InChIKey: BKAQDKUFAULKQY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 308.84, ALogP 4, HBA 5, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1
InChIKey: DWLPNEAIQATTGD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454, ALogP 5.68, HBA 7, HBD 1, PSA 72.82, QED 0.27
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCCc3nc4ccccc4[nH]3)nc(Cl)c2C)s1
InChIKey: ULHOILHEJJOBNZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation using a fluorescence polarization (FP) methodology that is well known in the art (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the following examples had activity in reference assays by exhibiting the ability to inhibit the hydrolysis of the phosphosphate ester bond of a cyclic nucleotide. In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2.
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 442.98, ALogP 5.01, HBA 7, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)c1
InChIKey: APIGRKGHKBCGNE-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 377.49, ALogP 3.5, HBA 6, HBD 2, PSA 66.21, QED 0.71
Compound (SMILES): Cc1cn(-c2ccnc(Nc3cc(C)c(OCCO)c(C)c3)n2)cc1CN1CC[C@@H](O)C1
InChIKey: UQRBPKDDLLIVLG-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 2.87, HBA 8, HBD 3, PSA 95.67, QED 0.5
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(ccn4C)c3)n2)cc1CN1CC(O)C1
InChIKey: JHTUZYLSANCWSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 389.46, ALogP 2.38, HBA 8, HBD 2, PSA 84.03, QED 0.55
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)cn4C)n2)cc1CN1CC(O)C1
InChIKey: DTWUFJNGYFFLPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 423.91, ALogP 3.04, HBA 8, HBD 2, PSA 84.03, QED 0.51
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: XHZDAKAAKUZJHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of purified full-length human ZAP70 pre-incubated for 30 mins at room temperature before UlighTM-PolyGT peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 53850 nM (pChEMBL 4.269999980926514)
Descriptors: MW 437.94, ALogP 3.34, HBA 8, HBD 2, PSA 84.03, QED 0.5
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC[C@@H](O)C1
InChIKey: UTJDBKKZHLMLTN-GOSISDBHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.96, ALogP 3.73, HBA 8, HBD 2, PSA 84.03, QED 0.48
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: WVDKJJLIGILVRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated TNFalpha production in human IgG-stimulated human THP1 cells incubated for 18 hrs by ELISA method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 417.52, ALogP 3, HBA 8, HBD 2, PSA 84.03, QED 0.52
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(cnn4C)c3)n2)cc1CN1CC(O)C1
InChIKey: FFTGDASJRVPWKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 390.45, ALogP 1.78, HBA 9, HBD 2, PSA 96.92, QED 0.54
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)nn4C)n2)cc1CN1CC(O)C1
InChIKey: UCXIKENKSBLXSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.9, ALogP 2.43, HBA 9, HBD 2, PSA 96.92, QED 0.51
Compound (SMILES): OCCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: KJENGQHGPDRMLH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.83, ALogP 3.76, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): O=C(O)CCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: LVUWGHOKMIGPFO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 354.84, ALogP 4.24, HBA 2, HBD 2, PSA 56.33, QED 0.74
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1CCO
InChIKey: AMHQHODPRWKKPO-ZUOKHONESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.85, ALogP 4.15, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1CCC(=O)O
InChIKey: BGWIRVUOHABHMB-LRTDBIEQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.86, ALogP 4.63, HBA 2, HBD 2, PSA 56.33, QED 0.71
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@@H](c2ccc(Cl)cc2)N1CCO
InChIKey: NFYZDYJVMPMJMA-MPBGBICISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 356.85, ALogP 3.86, HBA 3, HBD 3, PSA 59.49, QED 0.67
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1C[C@H](C)C(=O)O
InChIKey: FEHMFKIZEJQDLX-PXIJXODZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 382.89, ALogP 4.88, HBA 2, HBD 2, PSA 56.33, QED 0.68
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CCO
InChIKey: GPAALEKLLYZZEX-ACNFIFLKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 3.59, HBA 3, HBD 3, PSA 76.56, QED 0.59
Compound (SMILES): C[C@H](CO)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: RMZIARSKKBFMKY-PFKWOUEDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.51, ALogP 4.23, HBA 3, HBD 3, PSA 76.56, QED 0.54
Compound (SMILES): C[C@@H](CO)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: RMZIARSKKBFMKY-IEGMAYJBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.51, ALogP 4.23, HBA 3, HBD 3, PSA 76.56, QED 0.54
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: GQOSNWWDOYAQMT-DMPFGEPASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.51, ALogP 5.26, HBA 2, HBD 2, PSA 56.33, QED 0.59
Compound (SMILES): CC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: MIRYPYUKFAXFFQ-JTPUKKJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 424.49, ALogP 5.54, HBA 2, HBD 2, PSA 56.33, QED 0.53
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CC(C)(C)F
InChIKey: HYPDMBONKGTBLC-NVEBTIFVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 406.5, ALogP 5.35, HBA 2, HBD 2, PSA 56.33, QED 0.56
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DFBDRVGWBHBJNR-BBNFHIFMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 442.48, ALogP 5.63, HBA 2, HBD 2, PSA 56.33, QED 0.5
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: RHLMXWCISNJNDH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 586.71, ALogP 5.02, HBA 6, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2Cl)c1
InChIKey: ICZLKTQSCUPWPB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 = 6134 nM (pChEMBL 5.210000038146973)
Descriptors: MW 607.13, ALogP 5.36, HBA 6, HBD 3, PSA 116.84, QED 0.2
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(Cl)c2)c1
InChIKey: AWAJOBNPSUMXDW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 607.13, ALogP 5.36, HBA 6, HBD 3, PSA 116.84, QED 0.2
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1C(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: WRYAPWOPVUMDOK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 550.66, ALogP 5.47, HBA 5, HBD 3, PSA 99.77, QED 0.23
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1
InChIKey: BXJSAMKIFDDLGI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 615.76, ALogP 4.77, HBA 7, HBD 3, PSA 120.08, QED 0.2
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1/C=C/c1ccccc1
InChIKey: UPGQKPUMMXGPPZ-CCEZHUSRSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.37, ALogP 4.66, HBA 2, HBD 0, PSA 37.38, QED 0.52
Compound (SMILES): COc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIKey: AUHXYLYVZAVYRT-JLHYYAGUSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.39, ALogP 4.67, HBA 3, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1/C=C/c1ccc(F)cc1
InChIKey: CQGZVUSKUJQFCT-FMIVXFBMSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.36, ALogP 4.8, HBA 2, HBD 0, PSA 37.38, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1/C=C/c1ccc(Br)cc1
InChIKey: JRIROLXARZMUPK-FMIVXFBMSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.26, ALogP 5.42, HBA 2, HBD 0, PSA 37.38, QED 0.43
Compound (SMILES): N#Cc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIKey: QRRHIDZEDDNRNY-BUHFOSPRSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.38, ALogP 4.53, HBA 3, HBD 0, PSA 61.17, QED 0.51
Compound (SMILES): Cc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIKey: WYNWRSWIWXNKLX-CCEZHUSRSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.39, ALogP 4.97, HBA 2, HBD 0, PSA 37.38, QED 0.5
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: YKLWNVLPRNRCEK-FMIVXFBMSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.36, ALogP 5.68, HBA 2, HBD 0, PSA 37.38, QED 0.42
Compound (SMILES): CCCCc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIKey: GOEYNEMNRYCTJE-ISLYRVAYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.48, ALogP 6, HBA 2, HBD 0, PSA 37.38, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIKey: LQRNEZAKFFQFIO-NTCAYCPXSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 381.48, ALogP 5.96, HBA 2, HBD 0, PSA 37.38, QED 0.41
Compound (SMILES): COc1ccccc1/C=C/c1ccccc1N1C(=O)c2ccccc2C1=O
InChIKey: XMZFRUMCKXAUSH-CCEZHUSRSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.39, ALogP 4.67, HBA 3, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): COc1cccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)c1
InChIKey: PNEXAUQACLLQLX-BUHFOSPRSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.39, ALogP 4.67, HBA 3, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): COc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: MKFOSSOUEAENMG-ACCUITESSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 385.42, ALogP 4.67, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): COc1cc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc(OC)c1
InChIKey: QHSIDZPXNJZMQT-VAWYXSNFSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 385.42, ALogP 4.67, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): COc1cc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIKey: NOCOUTQKQYXYKX-OUKQBFOZSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.45, ALogP 4.68, HBA 5, HBD 0, PSA 65.07, QED 0.43
Compound (SMILES): COc1ccc(/C=C\c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: MKFOSSOUEAENMG-QBFSEMIESA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 385.42, ALogP 4.67, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): Cc1ccccc1/C=C/c1ccccc1N1C(=O)c2ccccc2C1=O
InChIKey: UEONABXRMRCAQU-CCEZHUSRSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.39, ALogP 4.97, HBA 2, HBD 0, PSA 37.38, QED 0.5
Compound (SMILES): Cc1cccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)c1
InChIKey: GDGWEZWODLCDBL-BUHFOSPRSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.39, ALogP 4.97, HBA 2, HBD 0, PSA 37.38, QED 0.5
Compound (SMILES): Cc1cc(C)cc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)c1
InChIKey: IGNWLZAEYVNZHK-VAWYXSNFSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.1 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.42, ALogP 5.27, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): C[C@]12O[C@@](C)(C[C@@H]1O)[C@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@H]12
InChIKey: DPNKJFYQVAIRFI-ZWRJDUBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.22, ALogP 1.58, HBA 5, HBD 1, PSA 90.63, QED 0.53
Compound (SMILES): C[C@]12O[C@@](C)(C[C@H]1C(=O)O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: MSBDBQGSTBQQFW-DNJOTXNNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase reporter gene assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.33, ALogP 2.33, HBA 5, HBD 1, PSA 107.7, QED 0.75