lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XRZURBBBXNHUNO-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by SPA
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 429.55, ALogP 4.37, HBA 5, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)n2)C1
InChIKey: PVNYXURJZQIDKR-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 487.5, ALogP 1.47, HBA 7, HBD 1, PSA 122.63, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(C(F)(F)F)CC2)n1)Cc1cc(F)c(F)cc1F
InChIKey: UYZZZJUQEBZGOB-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 462.39, ALogP 3.7, HBA 5, HBD 1, PSA 85.25, QED 0.52
Compound (SMILES): CC(C)(C)c1nc([C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)no1
InChIKey: CTGVIKGUYZKZSY-WBMJQRKESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.44, ALogP 3.41, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccccc1
InChIKey: JQNSRSIGKZYQAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.3, ALogP 2.65, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CN(C)CCOc1cccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: QEPARSUKSLKMMO-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by SPA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 375.43, ALogP 2.68, HBA 4, HBD 2, PSA 74.43, QED 0.65
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(O)CC2)n1)Cc1cc(F)c(F)cc1F
InChIKey: UFOUOZLCONEXPR-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 410.4, ALogP 2.09, HBA 6, HBD 2, PSA 105.48, QED 0.71
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(F)c1
InChIKey: CCGVLNAUEKVICK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 223.29, ALogP 2.79, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Br)c1
InChIKey: GIDJZDYNVHMFAH-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 284.2, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC(C)NC(C)C(=O)c1cccc(Cl)c1
InChIKey: WHPARCHZPIKXEX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from cloned human NET expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 225.72, ALogP 2.91, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(C2CC2)no1)Cc1cc(F)c(F)cc1F
InChIKey: JOSJTWXTBHJAHS-WBMJQRKESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 394.4, ALogP 2.99, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): CC(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)n2)C1
InChIKey: KNOTZXIQSRQETG-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 451.45, ALogP 2.06, HBA 6, HBD 1, PSA 105.56, QED 0.67
Compound (SMILES): CC(NC1CC1)C(=O)c1cccc(Cl)c1
InChIKey: YKOZIWZLLJVPPD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 223.7, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CC(C)(C)NC1CCc2ccc(Cl)cc2C1=O
InChIKey: UAAZALAKZAQQRJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from cloned human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.76, ALogP 3.23, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): C#Cn1c(C#CCCO)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: LHMYNTWGCNBNLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta by FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 331.35, ALogP 2.92, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CC(NC1CCC1)C(=O)c1cccc(Cl)c1
InChIKey: HKOVZQZDXNHYOJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 237.73, ALogP 3.05, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: YDGOUEKZXBLUDG-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 219.33, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Cl)c1
InChIKey: RPHSTODYKZLNFU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 251.76, ALogP 3.44, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(F)CC2)n1)Cc1cc(F)c(F)cc1F
InChIKey: IBCCTHCYTJUQQX-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 412.39, ALogP 3.07, HBA 5, HBD 1, PSA 85.25, QED 0.58
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIKey: IELBAACIVCODPI-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1ccc(Br)cc1
InChIKey: QYLKSFXBRALDIS-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 284.2, ALogP 3.41, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1
InChIKey: BMWDQBTXNBGORC-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 219.33, ALogP 2.95, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JYBXLCIZWPNCMU-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 288.22, ALogP 4.34, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ccccn2)no1)Cc1cc(F)c(F)cc1F
InChIKey: AQFAIYNCQTYWSQ-ACJLOTCBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.42, ALogP 3.17, HBA 6, HBD 1, PSA 98.14, QED 0.6
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2cnccn2)no1)Cc1cc(F)c(F)cc1F
InChIKey: DRUXRRHZZFHBIA-PXAZEXFGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus system after 15 mins by continuous fluorescent assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.41, ALogP 2.57, HBA 7, HBD 1, PSA 111.03, QED 0.6
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCN)cc3)nc21
InChIKey: BYRBUVTUGSOTSC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 483.36, ALogP 4.33, HBA 7, HBD 3, PSA 114.93, QED 0.38
Compound (SMILES): CCCc1ccccc1C(C)OC1=NCCN1
InChIKey: CKZOGIXOGHVXNW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 232.33, ALogP 2.68, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): CC(OC1=NCCN1)c1ccccc1C1CC1
InChIKey: BGPHEWUAKSHOBD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 230.31, ALogP 2.6, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): Cc1ccccc1COC1=NCCN1
InChIKey: LGTDYALRCIBCMI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 190.25, ALogP 1.47, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc[nH]1
InChIKey: RRKQGAUZSZJACE-WQLSENKSSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  3490 nM (pChEMBL 5.456999778747559)
Descriptors: MW 331.78, ALogP 2.5, HBA 3, HBD 2, PSA 65.2, QED 0.5
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NCC(O)CO)cc3)nc21
InChIKey: XCYATSRJUCZIJR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 486.36, ALogP 3.81, HBA 8, HBD 4, PSA 112.3, QED 0.31
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc3)nc21
InChIKey: APGJWCRRERWKDQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 583.48, ALogP 5.9, HBA 8, HBD 3, PSA 127.24, QED 0.25
Compound (SMILES): CCCc1ccccc1COC1=NCCN1
InChIKey: XBWFPEVESQMIBM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cell membrane after 30 mins by liquid scintillation counting
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 218.3, ALogP 2.11, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: ZDENYKJDBBSGDF-JWGURIENSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Fluorescence Assay for VHR1 Inhibitors using DiFMUP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 620.76, ALogP 2.65, HBA 10, HBD 1, PSA 139.11, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: RVAYDOBTYXPXGZ-JQIJEIRASA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 451.44, ALogP 6.31, HBA 6, HBD 1, PSA 111.41, QED 0.18
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: CULPOYNTOOOYIX-QJOMJCCJSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Fluorescence Assay for VHR1 Inhibitors using DiFMUP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 618.78, ALogP 3.8, HBA 9, HBD 1, PSA 129.88, QED 0.23
Compound (SMILES): CCc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: SQXJLEVGNHLDCC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 425.32, ALogP 5.61, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)cc1
InChIKey: XEFPJRJQIDICJP-UYRXBGFRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 485.61, ALogP 3.94, HBA 7, HBD 1, PSA 92.5, QED 0.32
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(COCC(O)CO)c3)nc21
InChIKey: XWTBASUJPOEBBZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 501.37, ALogP 3.92, HBA 8, HBD 3, PSA 109.5, QED 0.34
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(N)c3)nc21
InChIKey: LPJDSINAEJVSNX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant C-Kit
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.28, ALogP 4.63, HBA 6, HBD 2, PSA 85.83, QED 0.48
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)NC2=S)cc1
InChIKey: HTXVNXQQRNJKBM-XYOKQWHBSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 454.25, ALogP 2.72, HBA 5, HBD 1, PSA 71.78, QED 0.33
Compound (SMILES): O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(Br)o1
InChIKey: MSFOBAQDGURNHZ-YRNVUSSQSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 395.21, ALogP 3.01, HBA 4, HBD 1, PSA 62.55, QED 0.48
Compound (SMILES): O=C1C(Cl)=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C1Cl
InChIKey: JIXMIXHCFSEFHF-RQZCQDPDSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 385.06, ALogP 3.86, HBA 3, HBD 0, PSA 63.57, QED 0.73
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: UEMVHDDFBLKUGI-XYGWBWBKSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of recombinant MKP1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 612.15, ALogP 5.86, HBA 8, HBD 1, PSA 101.73, QED 0.14
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)cc1
InChIKey: WHBGBEVNCRHNNL-UYRXBGFRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 501.61, ALogP 3.64, HBA 8, HBD 1, PSA 101.73, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: XCIWPOBMQAYXJN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 454.32, ALogP 5, HBA 6, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCO)cc3)nc21
InChIKey: HTZNZEKPDCTESZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 441.32, ALogP 4.58, HBA 6, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S
InChIKey: HZNVHHBVHKJAGC-LKZNJTCTSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.51, ALogP 4.14, HBA 4, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): O=C1c2cccc3c4ccccc4n(c23)C(=O)C1(O)O
InChIKey: HLEHVEDLOFUQPL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 267.24, ALogP 1.31, HBA 5, HBD 2, PSA 79.53, QED 0.48
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N)cc3)nc21
InChIKey: SATMQUWVFQUXMV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 412.28, ALogP 4.63, HBA 6, HBD 2, PSA 85.83, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: TUXQTYDDHNAJKZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 454.32, ALogP 5, HBA 6, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)o2)c1
InChIKey: UJCGINKTRBXMAN-VXLYETTFSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 352.31, ALogP 3.39, HBA 7, HBD 2, PSA 130.86, QED 0.39
Compound (SMILES): C=CCN1C(=O)/C(=C\C=C\c2ccco2)C(=O)NC1=S
InChIKey: WAAPMIBRCIPGTL-PGACXJNKSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.33, ALogP 1.65, HBA 4, HBD 1, PSA 62.55, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccco1)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: IDKMDDQNTBCOKI-YDFGWWAZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.21, ALogP 6.14, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: WILPFKVTYXJQQV-XYGWBWBKSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of recombinant CD45
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 612.15, ALogP 5.86, HBA 8, HBD 1, PSA 101.73, QED 0.14
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: BKKZXYQHBNATKO-UQQQWYQISA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Fluorescence Assay for VHR1 Inhibitors using DiFMUP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 577.71, ALogP 5.21, HBA 8, HBD 1, PSA 101.73, QED 0.16
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)nc21
InChIKey: APPAUNZXIPSWAS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 575.41, ALogP 2.22, HBA 11, HBD 5, PSA 159.19, QED 0.23
Compound (SMILES): CCOC(=O)c1[nH]nc2c1C(=O)N(c1ccc(Br)cc1)C2=O
InChIKey: DWQXEFWBRPBBLX-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  2640 nM (pChEMBL 5.578000068664551)
Descriptors: MW 364.16, ALogP 2.15, HBA 5, HBD 1, PSA 92.36, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1
InChIKey: KNXQEJUJQOZAKP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 523.42, ALogP 4.43, HBA 7, HBD 1, PSA 83.36, QED 0.43
Compound (SMILES): O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: NOFNCPBHNIIOQB-GZTJUZNOSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menten kinetic studies
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 481.26, ALogP 4.07, HBA 5, HBD 2, PSA 116.92, QED 0.43
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: VFKFCXZLDLEWAH-PDGQHHTCSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant vaccina H1-related phosphatase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 506.03, ALogP 4.28, HBA 7, HBD 1, PSA 92.5, QED 0.3
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(I)cc3)nc21
InChIKey: OKPRPWYLQUKXFE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 523.16, ALogP 5.65, HBA 5, HBD 1, PSA 59.81, QED 0.35
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCl)cc3)nc21
InChIKey: XOVYHZSDUHWRJV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 488.76, ALogP 5.22, HBA 6, HBD 2, PSA 88.91, QED 0.38
Compound (SMILES): S=C(Nc1ccc2c(c1)oc1ccccc12)Nc1cccc2ccccc12
InChIKey: SKGABJSNMZQKIB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  2940 nM (pChEMBL 5.5320000648498535)
Descriptors: MW 368.46, ALogP 6.55, HBA 2, HBD 2, PSA 37.2, QED 0.35
Compound (SMILES): COc1ccc(OC)c2c1C(=O)c1ccccc1C2=O
InChIKey: HWHFKYJAAJPFQF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.27, ALogP 2.48, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O
InChIKey: YSZRDGCESQUOBE-XYGWBWBKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 595.7, ALogP 5.35, HBA 8, HBD 1, PSA 101.73, QED 0.16
Compound (SMILES): CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XLBGHHHXSZPCEK-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 422.88, ALogP 2.63, HBA 5, HBD 3, PSA 79.15, QED 0.71
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccc(F)cc5)cc4F)c3s2)c1
InChIKey: WBEVSLNQXYPTEA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 533.56, ALogP 6.22, HBA 7, HBD 2, PSA 98.14, QED 0.23
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5OC)cc4F)c3s2)c1
InChIKey: WCHXVWBCCCSTPJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 545.6, ALogP 6.09, HBA 8, HBD 2, PSA 107.37, QED 0.22
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5C(F)(F)F)cc4F)c3s2)c1
InChIKey: XHYQGPMEHCDPLG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 583.57, ALogP 7.1, HBA 7, HBD 2, PSA 98.14, QED 0.15
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC)c3n2)cc1
InChIKey: DZCKHQBHPTXSEC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 421.51, ALogP 3.02, HBA 7, HBD 2, PSA 97.2, QED 0.66
Compound (SMILES): CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](COC)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VZEQPVKJEYAYPE-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 434.92, ALogP 2.3, HBA 6, HBD 3, PSA 88.38, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCN(C)C)c3n2)cc1
InChIKey: CVMBXWIKSOMGQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 3125 nM (pChEMBL 5.5)
Descriptors: MW 464.57, ALogP 2.56, HBA 8, HBD 2, PSA 100.44, QED 0.55
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NCCN(C)C)cc3)nc21
InChIKey: UCGFKGIOOUVIOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 464.57, ALogP 2.56, HBA 8, HBD 2, PSA 100.44, QED 0.55
Compound (SMILES): COc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: GUSJZELGWGXGII-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 422.86, ALogP 1.1, HBA 7, HBD 4, PSA 108.61, QED 0.58
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: OHRKRXVNXLWIQW-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodium-dependent [14C]methyl-alpha-D-glucopyranoside uptake after 45 mins
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 420.89, ALogP 1.65, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): CC(C)c1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FQYRICBVWBCFAW-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.92, ALogP 2.21, HBA 6, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cl
InChIKey: VWYLYBZWOXMNDA-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 471.33, ALogP 2.14, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cl)c1
InChIKey: KDUYPOWGFVRREI-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.33, ALogP 2.14, HBA 7, HBD 4, PSA 108.61, QED 0.53
Compound (SMILES): CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](COCC(F)(F)F)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: SMQTVQABVKKLTA-AREVGRJGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 502.91, ALogP 3.24, HBA 6, HBD 3, PSA 88.38, QED 0.56
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)NC5CCCCC5)cc4F)c3s2)c1
InChIKey: AROLGHDKPPHEQG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 521.62, ALogP 5.89, HBA 7, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1
InChIKey: DYQDTPMXENABAW-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.92, ALogP 1.79, HBA 7, HBD 4, PSA 108.61, QED 0.55
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CN(C)C)cc4)cc3)nc21
InChIKey: XHNJXQFICQUYRG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 526.65, ALogP 4.59, HBA 8, HBD 2, PSA 100.44, QED 0.36
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CN)cc4)cc3)nc21
InChIKey: ODSKIIXTBSXLGG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.59, ALogP 3.98, HBA 8, HBD 3, PSA 123.22, QED 0.37
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3)nc21
InChIKey: FTRSKAKWKUDZKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 581.73, ALogP 4.27, HBA 9, HBD 2, PSA 103.68, QED 0.33
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OCCN(C)C)cc4)cc3)nc21
InChIKey: PZMZFBMKDSXMES-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 < 136 nM (pChEMBL 6.866000175476074)
Descriptors: MW 556.67, ALogP 4.47, HBA 9, HBD 2, PSA 109.67, QED 0.31
Compound (SMILES): CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NYWJAYGVVLWKPQ-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 462.93, ALogP 2.22, HBA 7, HBD 3, PSA 105.45, QED 0.58
Compound (SMILES): CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: QCZDOSUISNQBSI-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 445.9, ALogP 2.97, HBA 6, HBD 3, PSA 127.91, QED 0.37
Compound (SMILES): CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IXOSKQLJCOSAPH-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.91, ALogP 1.62, HBA 6, HBD 4, PSA 105.17, QED 0.6
Compound (SMILES): O=C(CC(=O)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1)Nc1ccccc1
InChIKey: QWVYEFCLRGZMJR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 421.45, ALogP 5.2, HBA 5, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): Cn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: SUYDWRHGHAJQHG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.55, ALogP 5.16, HBA 8, HBD 2, PSA 115.21, QED 0.21
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: AUXKCHHCFDLRBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 470.54, ALogP 3.92, HBA 8, HBD 2, PSA 110.09, QED 0.45
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccc[n+]([O-])c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: LBOFATLQBXVRSA-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC as a substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 532.6, ALogP 2.58, HBA 5, HBD 2, PSA 134.19, QED 0.22
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3cncc(C(N)=O)c3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: IBABQVTVKGTVDW-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 559.63, ALogP 2.44, HBA 6, HBD 3, PSA 163.23, QED 0.31
Compound (SMILES): COc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c1
InChIKey: NMIAHKXHSRQASU-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.89, ALogP 1.4, HBA 7, HBD 4, PSA 108.61, QED 0.57
Compound (SMILES): CCc1ccc(C(=O)c2c(Cl)ccc3c2CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XJXAHMPHRVZWNO-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 434.87, ALogP 1.29, HBA 7, HBD 4, PSA 116.45, QED 0.54
Compound (SMILES): O=C(CC(=O)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1)Nc1ccccc1
InChIKey: QMEPZWHCBROEIB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.57, ALogP 5.43, HBA 6, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5F)cc4F)c3s2)c1
InChIKey: PNZXGVDDWVRAON-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 533.56, ALogP 6.22, HBA 7, HBD 2, PSA 98.14, QED 0.23
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)cc3)nc21
InChIKey: HNNBGLRKAYUYCE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 499.58, ALogP 4.02, HBA 8, HBD 3, PSA 117.43, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)/N=C(\Nc2ccc3oc(C)cc3c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cn1
InChIKey: NPLZSLFSOASJNF-DEOSSOPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 530.63, ALogP 3.65, HBA 5, HBD 2, PSA 120.14, QED 0.38
Compound (SMILES): Cc1cc(F)ccc1Cc1cc2c(cc1Cl)CO[C@]21O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ABOCVRMZOWDYSN-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.85, ALogP 1.54, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5cccc(F)c5)cc4F)c3s2)c1
InChIKey: YLOWYMLGKQEHQR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 533.56, ALogP 6.22, HBA 7, HBD 2, PSA 98.14, QED 0.23
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5O)cc4F)c3s2)c1
InChIKey: ZSXQYYKWSXJOSG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 531.57, ALogP 5.78, HBA 8, HBD 3, PSA 118.37, QED 0.17
Compound (SMILES): CCc1ccc(C(F)(F)c2c(Cl)ccc3c2CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: GVWFIVYGZRMKCD-KQDNOMNESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 transfected in HEK293.ETN cells assessed as AMG uptake after 1.5 hrs by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.87, ALogP 2.2, HBA 6, HBD 4, PSA 99.38, QED 0.56
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccccc6)CC5)cc4F)c3s2)c1
InChIKey: QATOHKJFHXOHIB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant C-met expressed in baculovirus infected high five cells after 30 mins by DELFIA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 541.61, ALogP 6.47, HBA 7, HBD 2, PSA 98.14, QED 0.22
Compound (SMILES): CN(C)CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: NIHHQWZEUOCDGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 513.61, ALogP 3.46, HBA 9, HBD 2, PSA 113.33, QED 0.39
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)nc4)cc3)nc21
InChIKey: VKSCSFHLPAAEGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 568.69, ALogP 3.67, HBA 10, HBD 2, PSA 116.57, QED 0.36
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CCO)cc4)cc3)nc21
InChIKey: ATLHTKSZGMIXLX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 513.6, ALogP 4.06, HBA 8, HBD 3, PSA 117.43, QED 0.34
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NN(C)C)cc4)cc3)nc21
InChIKey: UDAWZLGMHSEQAG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 555.64, ALogP 3.73, HBA 9, HBD 3, PSA 129.54, QED 0.29
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NN5CCCC5)cc4)cc3)nc21
InChIKey: QWUNRYMMAGVRMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 581.68, ALogP 4.27, HBA 9, HBD 3, PSA 129.54, QED 0.3