lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@H](C)Oc1cc(C#Cc2cccc(OCCN3CCOCC3)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: SCKXJGWFLUCPHL-QFIPXVFZSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.61, ALogP 3.2, HBA 8, HBD 1, PSA 87.08, QED 0.41
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)[n+](CC3CC3)ccc12.[Br-]
InChIKey: GRABYUPTHBZNIU-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of L3 larval stage of Onchocerca volvulus chitinase using 4-methylumbelliferyl-N-N'-N''-beta-chitotrioside as substrate assessed as release of 4-methylumbelliferone measured for 10 mins by fluorescence assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.35, ALogP 3.34, HBA 1, HBD 1, PSA 28.9, QED 0.72
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)[n+](Cc3ccc(Cl)cc3)ccc12.[Br-]
InChIKey: CPFDBYPHSAGPEY-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of L3 larval stage of Onchocerca volvulus chitinase using 4-methylumbelliferyl-N-N'-N''-beta-chitotrioside as substrate assessed as release of 4-methylumbelliferone measured for 10 mins by fluorescence assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 337.83, ALogP 4.63, HBA 1, HBD 1, PSA 28.9, QED 0.54
Compound (SMILES): Cc1c2[nH]c3cc(OCc4ccc(Cl)cc4)ccc3c2cc[n+]1Cc1ccc(Cl)cc1.[Br-]
InChIKey: OEFNCLBQZYNEKP-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Competitive inhibition of L3 larval stage of Onchocerca volvulus chitinase using 4-methylumbelliferyl-N-N'-N''-beta-chitotrioside as substrate assessed as release of 4-methylumbelliferone measured for 10 mins by Dixon plot analysis
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 448.37, ALogP 6.85, HBA 1, HBD 1, PSA 28.9, QED 0.29
Compound (SMILES): Cc1nccc2c3ccc(OCc4ccc(Cl)cc4)cc3n(Cc3ccc(Cl)cc3)c12
InChIKey: TXTYPHUZJRRWDS-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of L3 larval stage of Onchocerca volvulus chitinase using 4-methylumbelliferyl-N-N'-N''-beta-chitotrioside as substrate assessed as release of 4-methylumbelliferone measured for 10 mins by fluorescence assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.37, ALogP 7.43, HBA 3, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: JJYVUIVVAJINNV-ZFULTKRQSA-N
Target: Major capsid protein L1 (SINGLE PROTEIN), Human papillomavirus 16
UniProt: P03101
Assay: Inhibition of pentamer formation of GST-tagged HPV16 major capsid protein L1 assessed as increased L1-m peak formation incubated with compound after overnight PPase-mediated digestion by size-exclusion chromatography
Measurement: IC50 = 48.09 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1640.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: YKLDOVMIVKHXKE-BLSIRIBZSA-N
Target: Major capsid protein L1 (SINGLE PROTEIN), Human papillomavirus 16
UniProt: P03101
Assay: Binding affinity to GST-tagged HPV16 major capsid protein L1 using CY3-labeled compound by FRET assay
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1689.98
Compound (SMILES): CCNC(=O)NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CACMCLIHCDTJHL-IDTAVKCVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human full length PRMT5-MEP50 complex expressed in Sf9 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 397.46, ALogP -0.92, HBA 10, HBD 5, PSA 160.44, QED 0.37
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(N[C@H]3CC[C@H](O)CC3)nc21
InChIKey: PTVSTQCTVOIQBP-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.38, ALogP 2.09, HBA 6, HBD 2, PSA 80.04, QED 0.91
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3ccc(C4CC4)nc3n2)CC1
InChIKey: HDODMRCSZYUGPO-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 284.36, ALogP 2.62, HBA 5, HBD 2, PSA 70.93, QED 0.91
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3ccc(N4CCCC4)nc3n2)CC1
InChIKey: LXNOQKIBARYULG-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha-1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.41, ALogP 2.34, HBA 6, HBD 2, PSA 74.17, QED 0.91
Compound (SMILES): CC(C)c1nc2nc(N[C@H]3CC[C@H](O)CC3)ncc2c(=O)[nH]1
InChIKey: BHYDYRDKFFSVLI-MGCOHNPYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha-1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.37, ALogP 1.55, HBA 6, HBD 3, PSA 103.79, QED 0.79
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(N3CCC(CO)CC3)nc21
InChIKey: PZCOVRMQVKTFHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha-1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 302.38, ALogP 1.58, HBA 6, HBD 1, PSA 71.25, QED 0.93
Compound (SMILES): CC[C@H](C)[C@@H](CO)Nc1ncc2ccc(=O)n(C(C)C)c2n1
InChIKey: LCZYYBHEILBUKK-WCQYABFASA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha-1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 2.19, HBA 6, HBD 2, PSA 80.04, QED 0.85
Compound (SMILES): CC(C)C[C@@H](Nc1ncc2ccc(=O)n(C(C)C)c2n1)C(=O)O
InChIKey: YHJBRZOVWBZYGH-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha-1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 2.28, HBA 6, HBD 2, PSA 97.11, QED 0.85
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(NC3CCOCC3)nc21
InChIKey: OYXVJMGNNKEOSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 288.35, ALogP 1.96, HBA 6, HBD 1, PSA 69.04, QED 0.93
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(NC3CCNCC3)nc21
InChIKey: HYQSBBALXSYEMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 287.37, ALogP 1.54, HBA 6, HBD 2, PSA 71.84, QED 0.9
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: VHNVLLBWEGOZMB-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha-1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.39, ALogP 2.05, HBA 6, HBD 2, PSA 85.83, QED 0.91
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: SIBBXUMRESEGRS-WKILWMFISA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 371.49, ALogP 2.87, HBA 6, HBD 2, PSA 88.91, QED 0.84
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: VGQNDBIBHCCFKP-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 372.47, ALogP 2.41, HBA 6, HBD 3, PSA 100.94, QED 0.75
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: FJVVBMGXZMJPOI-WKILWMFISA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 386.5, ALogP 2.8, HBA 6, HBD 3, PSA 100.94, QED 0.73
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(N[C@H]3CC[C@H](NC(=O)NC4CCCC4)CC3)nc21
InChIKey: FPOJVFPVFJTSDR-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.54, ALogP 3.34, HBA 6, HBD 3, PSA 100.94, QED 0.7
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: SIBBXUMRESEGRS-IYBDPMFKSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 371.49, ALogP 2.87, HBA 6, HBD 2, PSA 88.91, QED 0.84
Compound (SMILES): CCNC(=O)N[C@H]1CC[C@@H](Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: VGQNDBIBHCCFKP-GASCZTMLSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 372.47, ALogP 2.41, HBA 6, HBD 3, PSA 100.94, QED 0.75
Compound (SMILES): CC(C)C(=O)N1CCC(Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: ZEAYLBFKDUMFPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.46, ALogP 2.43, HBA 6, HBD 1, PSA 80.12, QED 0.91
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: YTNDEFNPJUZDTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 358.45, ALogP 1.98, HBA 6, HBD 2, PSA 92.15, QED 0.87
Compound (SMILES): CC(C)NC(=O)N1CCC(Nc2ncc3ccc(=O)n(C(C)C)c3n2)CC1
InChIKey: UVJIRZNCCXDTBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha-1 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.47, ALogP 2.37, HBA 6, HBD 2, PSA 92.15, QED 0.86
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)[nH]c3n2)CC1
InChIKey: ZERPCBZTDATMJJ-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 344.42, ALogP 1.75, HBA 5, HBD 4, PSA 111.8, QED 0.67
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C)c3n2)CC1
InChIKey: IEZJTLFFNLOEKV-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 358.45, ALogP 1.76, HBA 6, HBD 3, PSA 100.94, QED 0.77
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C4CCCC4)c3n2)CC1
InChIKey: QJPUIIKZKMYPSK-QAQDUYKDSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.54, ALogP 3.34, HBA 6, HBD 3, PSA 100.94, QED 0.7
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C4CCOCC4)c3n2)CC1
InChIKey: PBXFZPKEBIEGOE-QAQDUYKDSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using biotinylated FL-ATF-2 as substrate after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 428.54, ALogP 2.57, HBA 7, HBD 3, PSA 110.17, QED 0.68
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)Cc1cccc(Cl)c1
InChIKey: CQNVMTPBMZUDDB-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.89, ALogP 5.51, HBA 2, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cccc(-c2ccccc2)c1
InChIKey: UKNBYUUTRWZTLF-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 453.51, ALogP 6.59, HBA 2, HBD 1, PSA 57.61, QED 0.34
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cc2ccccn2n1
InChIKey: JIPVIQLALIVIQU-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.44, ALogP 4.58, HBA 4, HBD 1, PSA 74.91, QED 0.5
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cc2cc[nH]c2cn1
InChIKey: ITUHWRUDZXIIHN-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 417.44, ALogP 4.8, HBA 3, HBD 2, PSA 86.29, QED 0.47
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cc2ccccc2s1
InChIKey: BJMKTEHRZVHMNO-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 433.5, ALogP 6.14, HBA 3, HBD 1, PSA 57.61, QED 0.4
Compound (SMILES): CC(c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1ccc2c(c1)CCO2
InChIKey: DJZVLJCCZHIGGU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 3619 nM (pChEMBL 5.440000057220459)
Descriptors: MW 419.45, ALogP 4.86, HBA 3, HBD 1, PSA 66.84, QED 0.62
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIKey: BXNMZRPTQFVRFA-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 428.46, ALogP 5.48, HBA 3, HBD 1, PSA 70.5, QED 0.44
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cc2ccccc2nn1
InChIKey: HQOVQXMKCPGWGV-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 429.45, ALogP 4.87, HBA 4, HBD 1, PSA 83.39, QED 0.47
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cn2ccccc2n1
InChIKey: NWHLOJVALMEBJO-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 417.44, ALogP 4.58, HBA 4, HBD 1, PSA 74.91, QED 0.5
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: IVSDKNLYFYDVQC-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 > 6166 nM (pChEMBL 5.210000038146973)
Descriptors: MW 469.51, ALogP 6.72, HBA 3, HBD 1, PSA 66.84, QED 0.31
Compound (SMILES): CC(c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)C1Cc2ccccc2C1
InChIKey: WYPIGEDMZXBYSD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.48, ALogP 5.03, HBA 2, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cc2ccccc2cn1
InChIKey: GWTIDGVJCPYTMF-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.46, ALogP 5.48, HBA 3, HBD 1, PSA 70.5, QED 0.44
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)n1)C(=O)c1cnc2ccccc2c1
InChIKey: UABGPFCQIKMLRK-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 429.45, ALogP 4.87, HBA 4, HBD 1, PSA 83.39, QED 0.47
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1ccc(F)c(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIKey: XTLGHUGUXPCGMI-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 3282 nM (pChEMBL 5.480000019073486)
Descriptors: MW 446.45, ALogP 5.61, HBA 3, HBD 1, PSA 70.5, QED 0.42
Compound (SMILES): Cc1ccc(CN(C(=O)c2cnc3ccccc3c2)[C@H](C)c2ccc(F)cc2)cc1C(=O)O
InChIKey: FVGLARMNCJWTAW-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 > 7820 nM (pChEMBL 5.10699987411499)
Descriptors: MW 442.49, ALogP 5.78, HBA 3, HBD 1, PSA 70.5, QED 0.41
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cc(C(=O)O)ccc1F)C(=O)c1cnc2ccccc2c1
InChIKey: BYFNPEHCGXRBNW-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 446.45, ALogP 5.61, HBA 3, HBD 1, PSA 70.5, QED 0.42
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(CC(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIKey: PXDFAXWDXCKBBD-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 > 3249 nM (pChEMBL 5.48799991607666)
Descriptors: MW 442.49, ALogP 5.4, HBA 3, HBD 1, PSA 70.5, QED 0.42
Compound (SMILES): C[C@H](c1ccc(F)cc1)N(Cc1cccc(-c2nn[nH]n2)c1)C(=O)c1cnc2ccccc2c1
InChIKey: BKFVICRZSFOZNC-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 1613 nM (pChEMBL 5.789999961853027)
Descriptors: MW 452.49, ALogP 4.96, HBA 5, HBD 1, PSA 87.66, QED 0.39
Compound (SMILES): O=C(O)c1cccc(CN(Cc2ccc(F)cc2)C(=O)c2cnc3ccccc3c2)c1
InChIKey: HJSQCRSFKNMRKD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 > 9356 nM (pChEMBL 5.0289998054504395)
Descriptors: MW 414.44, ALogP 4.91, HBA 3, HBD 1, PSA 70.5, QED 0.49
Compound (SMILES): O=C(O)c1cccc(CN(C(=O)c2cnc3ccccc3c2)[C@H](CO)c2ccccc2)c1
InChIKey: KNVVWEOKVKEYLG-XMMPIXPASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 > 6863 nM (pChEMBL 5.163000106811523)
Descriptors: MW 426.47, ALogP 4.31, HBA 4, HBD 2, PSA 90.73, QED 0.46
Compound (SMILES): C[C@H](c1ccc(F)cc1F)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIKey: BIJFFIYUDTYIPE-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 446.45, ALogP 5.61, HBA 3, HBD 1, PSA 70.5, QED 0.42
Compound (SMILES): CC(C)(c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIKey: IOOZGBAADGVKMH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 5.65, HBA 3, HBD 1, PSA 70.5, QED 0.42
Compound (SMILES): CC[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIKey: WCYFCFXBUDZUAO-RUZDIDTESA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.49, ALogP 5.87, HBA 3, HBD 1, PSA 70.5, QED 0.39
Compound (SMILES): COc1ccc(C(C)N(Cc2cccc(C(=O)O)c2)C(=O)c2cnc3ccccc3c2)cc1
InChIKey: CISIDUHYOJBXAM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 6104 nM (pChEMBL 5.210000038146973)
Descriptors: MW 440.5, ALogP 5.35, HBA 4, HBD 1, PSA 79.73, QED 0.42
Compound (SMILES): C[C@H](c1cccc(Cl)c1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIKey: JRPBUWRZMBYEIQ-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 444.92, ALogP 5.99, HBA 3, HBD 1, PSA 70.5, QED 0.4
Compound (SMILES): CC[C@H](c1ccc(C)o1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIKey: CZIRJKMEALPCDO-HSZRJFAPSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 428.49, ALogP 5.63, HBA 4, HBD 1, PSA 83.64, QED 0.41
Compound (SMILES): C[C@H](c1ccc(F)cc1F)N(Cc1cccc(C(=O)O)c1)C(=O)c1cc2ccccc2cn1
InChIKey: OARRBQQQHFQKSE-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 446.45, ALogP 5.61, HBA 3, HBD 1, PSA 70.5, QED 0.42
Compound (SMILES): CC[C@H](c1ccc(F)cc1F)N(Cc1cccc(C(=O)O)c1)C(=O)c1cc2ccccn2n1
InChIKey: LWTRPOBSYVDNTC-HSZRJFAPSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 449.46, ALogP 5.1, HBA 4, HBD 1, PSA 74.91, QED 0.43
Compound (SMILES): C[C@H](c1ccc(F)cc1F)N(Cc1cccc(C(=O)O)c1)C(=O)c1cc2ccccn2n1
InChIKey: HZFSAMSNWXIPCA-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 435.43, ALogP 4.71, HBA 4, HBD 1, PSA 74.91, QED 0.48
Compound (SMILES): C[C@H](c1ccc(F)cc1F)N(Cc1cccc(C(=O)O)n1)C(=O)c1cc2ccccc2cn1
InChIKey: AMONJXGXLUSOET-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity against human recombinant TRPM8 expressed in CHO T-rex cells assessed as inhibition of WS12-induced calcium response pre-incubated for 20 mins before WS12 addition
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 447.44, ALogP 5.01, HBA 4, HBD 1, PSA 83.39, QED 0.45
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: QKAALDVCXLSPCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using GFP-4E-BP1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 504.52, ALogP 5.45, HBA 6, HBD 1, PSA 94.07, QED 0.33
Compound (SMILES): COc1ncc(-c2cnc3nccc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: XCXIIVVDQFXLEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using GFP-4E-BP1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): COc1ncc(-c2cc3c(-c4ccncc4)ccnc3cn2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FLGKHYKWJIFRIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using GFP-4E-BP1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): COc1ncc(-c2ccc3ncnc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: SXCSSRFIAVDRJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using GFP-4E-BP1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): COc1ncc(-c2cnc3ncnc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: SHGMGWMEOHFIAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using GFP-4E-BP1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 506.49, ALogP 4.24, HBA 8, HBD 1, PSA 119.85, QED 0.36
Compound (SMILES): COc1ncc(-c2ccc3nncc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: VJVJKCSIKUBVIO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): COc1ncc(-c2ccc3nc(N)nc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: DAAVZNAOKHUQJR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 520.52, ALogP 4.42, HBA 8, HBD 2, PSA 132.98, QED 0.34
Compound (SMILES): COc1ccc(-c2cc3c(-c4ccncc4)ncnc3s2)cn1
InChIKey: APWKZDXFFJUGSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 320.38, ALogP 3.82, HBA 6, HBD 0, PSA 60.79, QED 0.57
Compound (SMILES): COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cn1
InChIKey: XUBIZYCQTFHBQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 3494 nM (pChEMBL 5.460000038146973)
Descriptors: MW 321.37, ALogP 3.22, HBA 7, HBD 0, PSA 73.68, QED 0.58
Compound (SMILES): COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1F
InChIKey: YZFUHACUOJPUBL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 338.37, ALogP 3.96, HBA 6, HBD 0, PSA 60.79, QED 0.57
Compound (SMILES): COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(C)(=O)=O
InChIKey: CEGGLCICSWLXDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 413.48, ALogP 3.2, HBA 8, HBD 1, PSA 106.96, QED 0.54
Compound (SMILES): COc1ncc(-c2sc3ncnc(-c4ccncc4)c3c2C)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: AUPUCDAMXIOSKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 525.56, ALogP 5.21, HBA 8, HBD 1, PSA 106.96, QED 0.32
Compound (SMILES): COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HBYZOWZFFQUABN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 543.55, ALogP 5.64, HBA 8, HBD 1, PSA 106.96, QED 0.3
Compound (SMILES): COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: IHWMYZQUTPMTII-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 511.54, ALogP 4.9, HBA 8, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: PFQPMMYPDZXCFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 500.57, ALogP 4.5, HBA 9, HBD 1, PSA 130.75, QED 0.36
Compound (SMILES): COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: PVRCMSRKSNSFMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 516.03, ALogP 5.34, HBA 9, HBD 1, PSA 106.96, QED 0.32
Compound (SMILES): Cc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: NPEDBEHZJZSTMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 495.54, ALogP 5.2, HBA 7, HBD 1, PSA 97.73, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cc(-c2cc3c(-c4ccncc4)ncnc3s2)cnc1Cl)c1ccc(F)cc1F
InChIKey: OGUIPHCQISNMKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 515.95, ALogP 5.55, HBA 7, HBD 1, PSA 97.73, QED 0.31
Compound (SMILES): O=S(=O)(Nc1cc(-c2cc3c(-c4ccncc4)ncnc3s2)cnc1Cl)c1ccc(F)cc1
InChIKey: ALNQLISVOLPLER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 497.96, ALogP 5.41, HBA 7, HBD 1, PSA 97.73, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(-c2cc3c(-c4ccncc4)ncnc3s2)cnc1Cl)c1ccc(Cl)s1
InChIKey: MGPZMIFXUOWABF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 520.45, ALogP 5.98, HBA 8, HBD 1, PSA 97.73, QED 0.29
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)CCc2ccccc2)c(C)c1
InChIKey: RIFXTQBBKROZDY-SVBPBHIXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 541.61, ALogP 4.32, HBA 4, HBD 4, PSA 90.46, QED 0.28
Compound (SMILES): CCC[C@H](O)[C@H](CNCC(C)C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: PYSKBKCIPGMIEJ-IRXDYDNUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.47, ALogP 2.33, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CCC[C@H](O)[C@H](CNCCC(C)C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: JEIVXJUSQHENIK-ROUUACIJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 431.5, ALogP 2.72, HBA 4, HBD 4, PSA 90.46, QED 0.38
Compound (SMILES): CCC[C@H](O)[C@H](CNCC1CCCCC1)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: NVSUNJAFPMYRFB-PMACEKPBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 457.54, ALogP 3.25, HBA 4, HBD 4, PSA 90.46, QED 0.41
Compound (SMILES): CCC[C@H](O)[C@H](CNCC(C)C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIKey: OKIJQELRSBSEJX-PMACEKPBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 517.59, ALogP 2.86, HBA 5, HBD 6, PSA 131.59, QED 0.24
Compound (SMILES): CCC[C@H](O)[C@H](CNCC(C)(C)C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIKey: BYVKUTDQYZLLAZ-PMACEKPBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 531.62, ALogP 3.25, HBA 5, HBD 6, PSA 131.59, QED 0.25
Compound (SMILES): CCC[C@H](O)[C@H](CNCC1CC1)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIKey: BQUPZWGSYOWEQM-PMACEKPBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 515.58, ALogP 2.61, HBA 5, HBD 6, PSA 131.59, QED 0.24
Compound (SMILES): CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: IGWALEJLEGJGGB-AHRSYUTCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.54, ALogP 4.23, HBA 3, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): COC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: OZSUEZWETKBTTF-UHOSZYNNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 443.51, ALogP 3.08, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CCCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: BCRSYZQXPRWUJQ-UIFIKXQLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 455.57, ALogP 4.62, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): COCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: LTPHLHYPANVLHW-AHRSYUTCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.54, ALogP 3.47, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CC(C)CC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: BYSRJIZIRWFBII-QIJUGHKUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 469.59, ALogP 4.87, HBA 3, HBD 2, PSA 61.44, QED 0.54
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CCc2ccccc2)C1
InChIKey: AQTIPNCIMOFYSH-SDUSCBPUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 503.61, ALogP 5.06, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](COc2ccccc2)C1
InChIKey: BYUCUQIVOVVIPO-FJIJXJHWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 505.58, ALogP 4.51, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NCC)C1=O
InChIKey: NIGNHDUWKZDZLS-YKBLPDKLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 553.67, ALogP 4.86, HBA 4, HBD 3, PSA 93.78, QED 0.41
Compound (SMILES): CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)C1=O
InChIKey: KIORFJWRSNTHMK-WOLFRULKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 567.7, ALogP 5.24, HBA 4, HBD 3, PSA 93.78, QED 0.38
Compound (SMILES): CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(Cl)cc23)C1=O
InChIKey: DEXJQUDODNDJEZ-GNRVTEMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 458.05, ALogP 4.97, HBA 5, HBD 1, PSA 61.36, QED 0.64