lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: QEPRGJCXMFPMFP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 294.27, ALogP 4.49, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): CC(=O)c1ccc(OCc2cccc(Br)c2)cc1
InChIKey: NVTJMHPGPOWBDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 305.17, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: UNFAYODHYINMBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 305.17, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): CC(=O)c1cccc(OCc2ccccc2)c1
InChIKey: FGQMEAWGAUALJQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 226.28, ALogP 3.47, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): CC(=O)c1cccc(OCc2cccc(F)c2)c1
InChIKey: OFKXGBNUFGTHDZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 244.26, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1cccc(OCc2ccc(F)cc2)c1
InChIKey: VFESPTAQEAWPGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 244.26, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1cccc(OCc2cccc(Cl)c2)c1
InChIKey: SZFKMDZIDGMOBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 260.72, ALogP 4.12, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: UQTBIVLRMFWATO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 10.52 nM (pChEMBL 7.980000019073486)
Descriptors: MW 260.72, ALogP 4.12, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CC(=O)c1cccc(OCc2cccc(Br)c2)c1
InChIKey: DHJQQBMEWKZBHH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 305.17, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): CC(=O)c1cccc(OCc2ccc(Br)cc2)c1
InChIKey: GSPANHMBPVYNMN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 305.17, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): CC(=O)c1cccc(OCc2cccc(C)c2)c1
InChIKey: IMKUKAGKDGDPSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 240.3, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CC(=O)c1cccc(OCc2ccc(C)cc2)c1
InChIKey: JXLFNZCCPLZGIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 240.3, ALogP 3.78, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CC(=O)c1cccc(OCc2cccc(C(F)(F)F)c2)c1
InChIKey: WLNUWNJXULFMAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 294.27, ALogP 4.49, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): CC(=O)c1cccc(OCc2ccc(C(F)(F)F)cc2)c1
InChIKey: CUCQYRHPCXLDMZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 294.27, ALogP 4.49, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): CC(=O)c1cccc(OCc2cccc([N+](=O)[O-])c2)c1
InChIKey: DHKUVTCQVPQBHP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 271.27, ALogP 3.38, HBA 4, HBD 0, PSA 69.44, QED 0.47
Compound (SMILES): CC(=O)c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: UANLEEXTAPHAJD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex Red MAO assay
Measurement: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 271.27, ALogP 3.38, HBA 4, HBD 0, PSA 69.44, QED 0.47
Compound (SMILES): CC(C)c1nc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)C)CCN3)CC2)sc1Cl
InChIKey: QMBSPXRWKXXGQQ-CQSZACIVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human C-C chemokine receptor type 2 expressed in THP-1 cells assessed as inhibition of CCL2-induced calcium flux preincubated for 10 mins followed by CCL2 addition by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 443.02, ALogP 2.28, HBA 6, HBD 2, PSA 80.81, QED 0.75
Compound (SMILES): CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C4CC4)c(Cl)s3)CC2)C1
InChIKey: LQRXWKXOFIJSEI-CQSZACIVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human C-C chemokine receptor type 2 expressed in THP-1 cells assessed as inhibition of CCL2-induced calcium flux preincubated for 10 mins followed by CCL2 addition by Fluo-4 dye based FLIPR assay
Measurement: IC50 < 0.45 nM (pChEMBL 9.347000122070312)
Descriptors: MW 455.03, ALogP 2.42, HBA 6, HBD 2, PSA 80.81, QED 0.73
Compound (SMILES): CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C(F)(F)F)c(Cl)s3)CC2)C1
InChIKey: BVIJCXFDGHSEMW-LLVKDONJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O55193
Assay: Antagonist activity at rat C-C chemokine receptor type 2 assessed as inhibition of CCL2-induced calcium flux
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 482.96, ALogP 2.56, HBA 6, HBD 2, PSA 80.81, QED 0.68
Compound (SMILES): CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C(C)(C)C)c(Cl)s3)CC2)C1
InChIKey: WPVQFUBOEQWRLX-CQSZACIVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human C-C chemokine receptor type 2 expressed in THP-1 cells assessed as inhibition of CCL2-induced calcium flux preincubated for 10 mins followed by CCL2 addition by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 457.04, ALogP 2.45, HBA 6, HBD 2, PSA 80.81, QED 0.73
Compound (SMILES): CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C4CC4)cs3)CC2)C1
InChIKey: MSXGNVYEPRQYKG-OAHLLOKOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human C-C chemokine receptor type 2 expressed in THP-1 cells assessed as inhibition of CCL2-induced calcium flux preincubated for 10 mins followed by CCL2 addition by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.58, ALogP 1.77, HBA 6, HBD 2, PSA 80.81, QED 0.78
Compound (SMILES): CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C(C)(C)C)c(F)s3)CC2)C1
InChIKey: CFZDPWDMBLTWNX-CQSZACIVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human C-C chemokine receptor type 2 expressed in THP-1 cells assessed as inhibition of CCL2-induced calcium flux preincubated for 10 mins followed by CCL2 addition by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 440.59, ALogP 1.94, HBA 6, HBD 2, PSA 80.81, QED 0.75
Compound (SMILES): CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ncc(F)s3)CC2)C1
InChIKey: MVVDOGLWFMHFCI-GFCCVEGCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human C-C chemokine receptor type 2 expressed in THP-1 cells assessed as inhibition of CCL2-induced calcium flux preincubated for 10 mins followed by CCL2 addition by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 398.51, ALogP 1.03, HBA 6, HBD 2, PSA 80.81, QED 0.78
Compound (SMILES): COc1sc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)nc1C
InChIKey: DNQUJUNQFGCPQX-CQSZACIVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human C-C chemokine receptor type 2 expressed in THP-1 cells assessed as inhibition of CCL2-induced calcium flux preincubated for 10 mins followed by CCL2 addition by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 424.57, ALogP 1.21, HBA 7, HBD 2, PSA 90.04, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)sc1Br
InChIKey: QZWQAFALHSBCAT-CYBMUJFWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human C-C chemokine receptor type 2 expressed in THP-1 cells assessed as inhibition of CCL2-induced calcium flux preincubated for 10 mins followed by CCL2 addition by Fluo-4 dye based FLIPR assay
Measurement: IC50 < 0.45 nM (pChEMBL 9.347000122070312)
Descriptors: MW 473.44, ALogP 1.96, HBA 6, HBD 2, PSA 80.81, QED 0.69
Compound (SMILES): CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ncc(Cl)s3)CC2)C1
InChIKey: RKKQWNRPAGKEHY-GFCCVEGCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human C-C chemokine receptor type 2 expressed in THP-1 cells assessed as inhibition of CCL2-induced calcium flux preincubated for 10 mins followed by CCL2 addition by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 414.96, ALogP 1.54, HBA 6, HBD 2, PSA 80.81, QED 0.77
Compound (SMILES): Cc1nc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CCN3)CC2)sc1Cl
InChIKey: PRCQRJYGTXABQG-CYBMUJFWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human C-C chemokine receptor type 2 expressed in THP-1 cells assessed as inhibition of CCL2-induced calcium flux preincubated for 10 mins followed by CCL2 addition by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 428.99, ALogP 1.85, HBA 6, HBD 2, PSA 80.81, QED 0.75
Compound (SMILES): CCc1nc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)C)CCN3)CC2)sc1Cl
InChIKey: QHNQNHWPTGSAQP-CQSZACIVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human C-C chemokine receptor type 2 expressed in THP-1 cells assessed as inhibition of CCL2-induced calcium flux preincubated for 10 mins followed by CCL2 addition by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 428.99, ALogP 1.72, HBA 6, HBD 2, PSA 80.81, QED 0.76
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccc(OC)nc4)CC3)cc21
InChIKey: WPKGENDWZBWSCS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.46, ALogP 2.22, HBA 7, HBD 1, PSA 104.97, QED 0.63
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cccnc4Cl)CC3)cc21
InChIKey: YFPGPJWFJFJKRB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.88, ALogP 2.87, HBA 6, HBD 1, PSA 95.74, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cn1
InChIKey: ZBTGDQJERMIKST-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.47, ALogP 2.54, HBA 7, HBD 1, PSA 104.97, QED 0.62
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccnc4Cl)CC3)c(F)cc2c1=O
InChIKey: XZRGNFBQKATYLE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha by fluorescence-based immunoassay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.89, ALogP 3.18, HBA 6, HBD 1, PSA 95.74, QED 0.59
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc(Cl)ccc4O)CC3)c(F)cc2c1=O
InChIKey: IDUQWBMGIBGNKI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha by fluorescence-based immunoassay
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 485.9, ALogP 3.5, HBA 6, HBD 2, PSA 103.08, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(O)c1
InChIKey: MSWTXGMZPIASCF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha by fluorescence-based immunoassay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 481.48, ALogP 2.85, HBA 7, HBD 2, PSA 112.31, QED 0.58
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)CC3)c(F)cc2c1=O
InChIKey: XSDDRFBWIFPBGF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha by fluorescence-based immunoassay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 541.45, ALogP 2.66, HBA 10, HBD 2, PSA 189.36, QED 0.35
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cc(Br)ccc4O)CC3)c(F)cc2c1=O
InChIKey: AMHVDPQRVZLYBK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha by fluorescence-based immunoassay
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 530.35, ALogP 3.6, HBA 6, HBD 2, PSA 103.08, QED 0.53
Compound (SMILES): Cc1cn(-c2ccc3nc(C4CC4)c(C)n3c2)c(=O)cc1OCc1ccc(Cl)cc1
InChIKey: KMILLQAPTCJKSV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.91, ALogP 5.21, HBA 5, HBD 0, PSA 48.53, QED 0.45
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc4c(c3=O)CCC(c3ccc(Cl)cc3)O4)cn12
InChIKey: VXIZWVWATYEQCA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 431.92, ALogP 5.39, HBA 5, HBD 0, PSA 48.53, QED 0.44
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc4oc(-c5ccc(Cl)cc5)cc4c3=O)cn12
InChIKey: FBRSISPMXWGFQN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 415.88, ALogP 5.74, HBA 5, HBD 0, PSA 52.44, QED 0.38
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Br)cc4)cc3=O)cn12
InChIKey: CLSPCTXAOINBRJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.34, ALogP 5.01, HBA 5, HBD 0, PSA 48.53, QED 0.43
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(C(C)C)cc4)cc3=O)cn12
InChIKey: GDZWHMKDWTYIGC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 413.52, ALogP 5.37, HBA 5, HBD 0, PSA 48.53, QED 0.43
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(C(F)(F)F)cc4)cc3=O)cn12
InChIKey: MJVYVVPFULMISW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 439.44, ALogP 5.27, HBA 5, HBD 0, PSA 48.53, QED 0.43
Compound (SMILES): Cc1nc2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2c1C
InChIKey: RJKZNJBGSQNFNP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 345.4, ALogP 3.68, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): CCc1nc2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn2c1C
InChIKey: ALVCBZKUFZQTBZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.43, ALogP 3.94, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): Cc1c(C#N)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn12
InChIKey: PYQMXUZVYLCRAF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.38, ALogP 3.38, HBA 6, HBD 0, PSA 72.32, QED 0.55
Compound (SMILES): Cc1c(C(=O)N(C)C)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn12
InChIKey: HHTBYGXDFXXNAF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.44, ALogP 3.21, HBA 6, HBD 0, PSA 68.84, QED 0.5
Compound (SMILES): CC(=O)c1nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn2c1C
InChIKey: OOARKYPMMJPUHX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.4, ALogP 3.71, HBA 6, HBD 0, PSA 65.6, QED 0.49
Compound (SMILES): Cc1c(C(=O)C2CC2)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn12
InChIKey: BXXXYZIOUUHSOK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.44, ALogP 4.1, HBA 6, HBD 0, PSA 65.6, QED 0.44
Compound (SMILES): Cc1c(CO)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn12
InChIKey: ZEXADDNSAAAMIR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.39, ALogP 3, HBA 6, HBD 1, PSA 68.76, QED 0.58
Compound (SMILES): COCc1nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn2c1C
InChIKey: PGMOJCYFFDPZRD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.42, ALogP 3.66, HBA 6, HBD 0, PSA 57.76, QED 0.5
Compound (SMILES): Cc1c(CC#N)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn12
InChIKey: GBEKQHJQGUQKCW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 388.4, ALogP 3.58, HBA 6, HBD 0, PSA 72.32, QED 0.52
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccccn4)cc3=O)cn12
InChIKey: BMRXFTJAMFWTLI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 372.43, ALogP 3.65, HBA 6, HBD 0, PSA 61.42, QED 0.54
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4cccnc4)cc3=O)cn12
InChIKey: ZLWNDZOYYURDLP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.43, ALogP 3.65, HBA 6, HBD 0, PSA 61.42, QED 0.54
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccncc4)cc3=O)cn12
InChIKey: CXWXKURWVRBSPN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.43, ALogP 3.65, HBA 6, HBD 0, PSA 61.42, QED 0.54
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4cncnc4)cc3=O)cn12
InChIKey: KAIDMJVKSRKNRB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.42, ALogP 3.04, HBA 7, HBD 0, PSA 74.31, QED 0.54
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4cccs4)cc3=O)cn12
InChIKey: UMRRNSMTKIQNLN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 377.47, ALogP 4.31, HBA 6, HBD 0, PSA 48.53, QED 0.52
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccsc4)cc3=O)cn12
InChIKey: VGYNMKFQIYMUTO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 377.47, ALogP 4.31, HBA 6, HBD 0, PSA 48.53, QED 0.52
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4csc(Cl)c4)cc3=O)cn12
InChIKey: QNVFWMGJWHJVJJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 411.91, ALogP 4.96, HBA 6, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4csc(C(F)(F)F)c4)cc3=O)cn12
InChIKey: NLPCPCSIZQPIFR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.47, ALogP 5.33, HBA 6, HBD 0, PSA 48.53, QED 0.42
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccccc4)cc3=O)cn12
InChIKey: KDYGMWSJUSTGHL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 371.44, ALogP 4.25, HBA 5, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn12
InChIKey: WFPDMXVDRXWKMF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 389.43, ALogP 4.39, HBA 5, HBD 0, PSA 48.53, QED 0.51
Compound (SMILES): Cc1c(C2CC2)nc2ccc(-n3ccc(OCc4ccc(Cl)cn4)cc3=O)cn12
InChIKey: NCFYEEMYLICQLF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH (4 to19 residues) from human MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.87, ALogP 4.3, HBA 6, HBD 0, PSA 61.42, QED 0.5
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2
InChIKey: SIKYDKLGPWRPMZ-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant in human HCC1954 cells assessed as reduction in PRAS40 phosphorylation after 24 hrs by electrochemiluminescent assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.42, ALogP 2.03, HBA 8, HBD 1, PSA 110.08, QED 0.72
Compound (SMILES): COC(=O)Nc1ccc2c(c1)OCCc1cc(-c3nncn3-c3ccccc3Cl)sc1-2
InChIKey: IMSBGZSMSGCJBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 452.92, ALogP 5.43, HBA 7, HBD 1, PSA 78.27, QED 0.45
Compound (SMILES): COc1cc2c(cn1)-c1nc(-c3ncnn3C(C)C)cn1CCO2
InChIKey: YFPOMNSTLHCCST-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 326.36, ALogP 2.19, HBA 8, HBD 0, PSA 79.88, QED 0.73
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(OCC(N)=O)cc1OCC2
InChIKey: XXRLAERJARJLQV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 369.39, ALogP 1.04, HBA 9, HBD 1, PSA 122.97, QED 0.71
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(O[C@@H](C)C(N)=O)cc1OCC2
InChIKey: VJOZXXWCUPTTMC-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 383.41, ALogP 1.43, HBA 9, HBD 1, PSA 122.97, QED 0.71
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(OC(C)(C)C(N)=O)cc1OCC2
InChIKey: KXLBWCPSWZPNLL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 397.44, ALogP 1.82, HBA 9, HBD 1, PSA 122.97, QED 0.7
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N)cc1OCC2
InChIKey: DCQUTHFECVSMPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 311.35, ALogP 1.76, HBA 8, HBD 1, PSA 96.67, QED 0.77
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N(C)CC(N)=O)cc1OCC2
InChIKey: XDWOYXPZKCQIEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 382.43, ALogP 1.1, HBA 9, HBD 1, PSA 116.98, QED 0.7
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N3CCC[C@H]3C(N)=O)cc1OCC2
InChIKey: YCKCPIYKXUJHQQ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 408.47, ALogP 1.63, HBA 9, HBD 1, PSA 116.98, QED 0.7
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N3CCC[C@@H]3C(N)=O)cc1OCC2
InChIKey: YCKCPIYKXUJHQQ-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 408.47, ALogP 1.63, HBA 9, HBD 1, PSA 116.98, QED 0.7
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1cnc(N3CCCC3)cc1OCC2
InChIKey: ZPKQQRVJYJQHTB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 365.44, ALogP 2.78, HBA 8, HBD 0, PSA 73.89, QED 0.71
Compound (SMILES): CNC(=O)[C@@H]1CCCN1c1cc2c(cn1)-c1nc(-c3ncnn3C(C)C)cn1CCO2
InChIKey: MYVWAVRFIMEYEH-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.49, ALogP 1.89, HBA 9, HBD 1, PSA 102.99, QED 0.68
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(N3CCC[C@H]3C(N)=O)cc1OCC2
InChIKey: ILXAWHFQWWTBNG-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms by the Formula I compounds of Table 1. In addition, two clinically tested PI3K compounds, taselisib and pictilisib are included as comparators. The representative compounds of the invention exhibit strong activity against PI3Kα, and exhibit significantly enhanced selectivity relative to the other isoforms PI3Kβ, PI3Kδ, and PI3Kγ when compared to taselisib (GDC-0032) and pictilisib (GDC-0941). In particular, the selectivity ratios in the second from the right column of Table 2A show that each Formula I compounds 101-107 has a PI3K alpha to delta selectivity ratio far higher than taselisib or pictilisib. In fact, both taselisib and pictilisib have stronger activity against PI3K delta than against PI3K alpha, i.e. their selectivity ratios are less than 1. The selectivity ratios of Formula I compound 101-107 range from 301-fold to 634-fold.
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 407.48, ALogP 2.24, HBA 8, HBD 1, PSA 104.09, QED 0.71
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(N3CCCC[C@H]3C(N)=O)cc1OCC2
InChIKey: WZVXHFIWIPAIRG-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 421.51, ALogP 2.63, HBA 8, HBD 1, PSA 104.09, QED 0.69
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(N3CC[C@H]3C(N)=O)cc1OCC2
InChIKey: ZXUWEJSWMHDBAI-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 393.45, ALogP 1.85, HBA 8, HBD 1, PSA 104.09, QED 0.73
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(OCC(N)=O)cc1OCC2
InChIKey: JXRZBELPXXKPDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 368.4, ALogP 1.65, HBA 8, HBD 1, PSA 110.08, QED 0.73
Compound (SMILES): CC[C@H](Oc1ccc2c(c1)OCCn1cc(-c3ncnn3C(C)C)nc1-2)C(N)=O
InChIKey: HCXJXQHVHZPQRZ-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 396.45, ALogP 2.42, HBA 8, HBD 1, PSA 110.08, QED 0.69
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@H](C)C(N)=O)cc1OCC2
InChIKey: SIKYDKLGPWRPMZ-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K alpha (unknown origin) using PIP2 as substrate by fluorescence polarization assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 382.42, ALogP 2.03, HBA 8, HBD 1, PSA 110.08, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(NCCN)s2)cc1Cl
InChIKey: JDRTYZRYNVUWQZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 312.83, ALogP 3.02, HBA 6, HBD 2, PSA 73.06, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(NCCNCCC(=O)O)s2)cc1Cl
InChIKey: YDTDDPGBPHTWEA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 384.89, ALogP 3.12, HBA 7, HBD 3, PSA 96.37, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(N3CCNCC3)s2)cc1Cl
InChIKey: WVXFKPSMXQEEGQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.86, ALogP 3.06, HBA 6, HBD 1, PSA 50.28, QED 0.93
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(NC3CCN(CC(=O)O)CC3)s2)cc1Cl
InChIKey: NGCULPPNYGULFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.93, ALogP 3.61, HBA 7, HBD 2, PSA 87.58, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(NC3=CCNCC3)s2)cc1Cl
InChIKey: QOMHWECRSMWWHZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 350.88, ALogP 3.93, HBA 6, HBD 2, PSA 59.07, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(N3CCC(N4CCCC(C(=O)O)C4)CC3)s2)cc1Cl
InChIKey: UGWHSEANSHAVLP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.02, ALogP 4.41, HBA 7, HBD 1, PSA 78.79, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(Nc3ccc(CC(=O)O)cc3)s2)cc1Cl
InChIKey: DFXKLYZOOCNUQG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.89, ALogP 5.02, HBA 6, HBD 2, PSA 84.34, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(N3CCOc4c(CCC(=O)O)cccc43)s2)cc1Cl
InChIKey: NRKHAXKXVSAVAF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.96, ALogP 5.19, HBA 7, HBD 1, PSA 84.78, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(N3CCc4cc(CCC(=O)O)ccc43)s2)cc1Cl
InChIKey: LUBKTCUAJHRXLO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.96, ALogP 5.36, HBA 6, HBD 1, PSA 75.55, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3ccccc3)s2)cc1Cl
InChIKey: WPJRYVTWFLCDLL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 330.84, ALogP 5.31, HBA 4, HBD 0, PSA 35.01, QED 0.65
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3cn[nH]c3)s2)cc1Cl
InChIKey: GESFPNJJVUHZOR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.81, ALogP 4.04, HBA 5, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cncn3)s2)cc1Cl
InChIKey: XJGDWFFPQAQINQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.79, ALogP 3.23, HBA 7, HBD 0, PSA 65.72, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3ccno3)s2)cc1Cl
InChIKey: FXOXSMSZDRIWCV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.79, ALogP 4.3, HBA 6, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): Cc1[nH]ncc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIKey: KXMWZFQYNRRMQM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 334.83, ALogP 4.34, HBA 5, HBD 1, PSA 63.69, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3ccnn3C)s2)cc1Cl
InChIKey: OVPIKVCLNHDMJV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.83, ALogP 4.05, HBA 6, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): Cc1nc(C)c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)s1
InChIKey: IQVOGCPBMZLZNT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.91, ALogP 5.39, HBA 6, HBD 0, PSA 47.9, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3cncn3C)s2)cc1Cl
InChIKey: XHNWRBJAIUNRCW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 334.83, ALogP 4.05, HBA 6, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3cnn(CC(=O)O)c3)s2)cc1Cl
InChIKey: XNBXFMCDGSRBHU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.84, ALogP 3.59, HBA 7, HBD 1, PSA 90.13, QED 0.7
Compound (SMILES): Cc1nn(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)c(C)c1CC(=O)O
InChIKey: AJIKYUOKNHOLKA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.9, ALogP 4.08, HBA 7, HBD 1, PSA 90.13, QED 0.66
Compound (SMILES): Cc1nn(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)c(C)c1CCC(=O)O
InChIKey: OSCLLKDDRXLBOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.92, ALogP 4.47, HBA 7, HBD 1, PSA 90.13, QED 0.61
Compound (SMILES): Cc1c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)cnn1CCC(=O)O
InChIKey: IHSGRWCPDNBVRB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.9, ALogP 4.29, HBA 7, HBD 1, PSA 90.13, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-c3cnn(CCN4CCOCC4)c3)s2)cc1Cl
InChIKey: XQGOQBVMJLJLRV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.97, ALogP 3.84, HBA 8, HBD 0, PSA 65.3, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCNC4)s2)cc1Cl
InChIKey: JLPBKBDBHSMNLD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.89, ALogP 3.48, HBA 7, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(-c2nnc(-n3ncc4c3CCNC4)s2)cc1Cl
InChIKey: QDNXARUVGCWLCG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.89, ALogP 3.48, HBA 7, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): Cc1c2c(nn1-c1nnc(-c3ccc(OC(C)C)c(Cl)c3)s1)CCNC2
InChIKey: VWLYWFNKLLXWMW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.91, ALogP 3.79, HBA 7, HBD 1, PSA 64.86, QED 0.74