lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)N=C2c2ccccc2)cc1
InChIKey: VTBHWBPHJRPEIA-BRPDVVIDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)N=C2c2ccccc2)cc1
InChIKey: IALFDZHNEPROSR-BRPDVVIDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 517.59, ALogP 5.86, HBA 5, HBD 1, PSA 80.23, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4OC)cc3)N=C2c2ccccc2)cc1
InChIKey: CQROFPIONQPUHB-RRAHZORUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(OC)c4)cc3)N=C2c2ccccc2)cc1
InChIKey: OURYQBCLSCGNMX-CEUNXORHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(/C=C3\N=C(c4ccccc4)N(c4ccc(OC)cc4)C3=O)cc2)cc1
InChIKey: OJSJZUVJRVIKSH-BRPDVVIDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 533.58, ALogP 5.56, HBA 6, HBD 1, PSA 89.46, QED 0.28
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccccc4Cl)cc3)N=C2c2ccccc2)cc1
InChIKey: BJYWRQNXDNLTBY-USHMODERSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4cccc(Cl)c4)cc3)N=C2c2ccccc2)cc1
InChIKey: AWYBZWZHSOYTQI-VEILYXNESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)N=C2c2ccccc2)cc1
InChIKey: VCSYGZJLTSXJIR-USHMODERSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) using GFP-ATF2 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 538, ALogP 6.2, HBA 5, HBD 1, PSA 80.23, QED 0.27
Compound (SMILES): CN1c2ccc(NCc3ccc(-c4noc(CCCCCCC(=O)NO)n4)cc3)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIKey: FTVNKVXRXIRGTC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged full length human HDAC6 expressed in baculovirus infected insect Sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 635.72, ALogP 5.68, HBA 9, HBD 5, PSA 159.85, QED 0.07
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)N[C@@H](CNC(=O)c1ccccc1N1CCC(=O)NC1=O)C(N)=O)CC2=O
InChIKey: YFRJWFALOKTWJY-PKDNWHCCSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase 2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 521.53, ALogP 0.6, HBA 7, HBD 4, PSA 177, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)NCCNC(=O)c1ccccc1N1CCC(=O)NC1=O)CC2=O
InChIKey: KRLQJSZEXYIYPQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase 2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.51, ALogP 1.75, HBA 6, HBD 3, PSA 133.91, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)N1CCN(C(=O)c3ccccc3N3CCC(=O)NC3=O)CC1)CC2=O
InChIKey: VRIIEPKACOZIMS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of tankyrase 2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity using NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 504.54, ALogP 2.19, HBA 6, HBD 1, PSA 116.33, QED 0.67
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: 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 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 448.37, ALogP 6.85, HBA 1, HBD 1, PSA 28.9, QED 0.29
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: 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 = 19.38 nM (pChEMBL 7.710000038146973)
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: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human full length PRMT5 expressed in Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 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 = 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 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 = 860 nM (pChEMBL 6.070000171661377)
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 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 = 2000 nM (pChEMBL 5.699999809265137)
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 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 > 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 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 = 1600 nM (pChEMBL 5.800000190734863)
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 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 > 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 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 = 5100 nM (pChEMBL 5.289999961853027)
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 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 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 288.35, ALogP 1.96, HBA 6, HBD 1, PSA 69.04, QED 0.93
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 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 = 80 nM (pChEMBL 7.099999904632568)
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 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 = 31 nM (pChEMBL 7.510000228881836)
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 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 = 57 nM (pChEMBL 7.239999771118164)
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 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 = 15 nM (pChEMBL 7.820000171661377)
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 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 = 81 nM (pChEMBL 7.090000152587891)
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 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 = 321 nM (pChEMBL 6.489999771118164)
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 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 = 37 nM (pChEMBL 7.429999828338623)
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 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 = 162 nM (pChEMBL 6.789999961853027)
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 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 = 54 nM (pChEMBL 7.269999980926514)
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 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 = 36 nM (pChEMBL 7.440000057220459)
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 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 = 2166 nM (pChEMBL 5.659999847412109)
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 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 = 238 nM (pChEMBL 6.619999885559082)
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 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 = 11 nM (pChEMBL 7.960000038146973)
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 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 = 204 nM (pChEMBL 6.690000057220459)
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)c1cc2ccccn2n1
InChIKey: JIPVIQLALIVIQU-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG
Measurement: Ki > 9182 nM (pChEMBL 5.0370001792907715)
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)c1cnc2ccccc2c1
InChIKey: BXNMZRPTQFVRFA-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG
Measurement: Ki > 15857 nM (pChEMBL 4.800000190734863)
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)c1cn2ccccc2n1
InChIKey: NWHLOJVALMEBJO-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG
Measurement: Ki > 9182 nM (pChEMBL 5.0370001792907715)
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)c1cc2ccccc2cn1
InChIKey: GWTIDGVJCPYTMF-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG
Measurement: Ki > 9182 nM (pChEMBL 5.0370001792907715)
Descriptors: MW 428.46, ALogP 5.48, HBA 3, HBD 1, PSA 70.5, QED 0.44
Compound (SMILES): CC[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cnc2ccccc2c1
InChIKey: WCYFCFXBUDZUAO-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG
Measurement: Ki > 15219 nM (pChEMBL 4.817999839782715)
Descriptors: MW 442.49, ALogP 5.87, HBA 3, HBD 1, PSA 70.5, QED 0.39
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: QKAALDVCXLSPCV-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 = 0.1 nM (pChEMBL 10)
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: 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 = 34.7 nM (pChEMBL 7.460000038146973)
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: 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 = 1.02 nM (pChEMBL 8.989999771118164)
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: 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 = 0.095 nM (pChEMBL 10.020000457763672)
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: 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 = 51.7 nM (pChEMBL 7.289999961853027)
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: 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 = 21.6 nM (pChEMBL 7.670000076293945)
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: 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 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 520.52, ALogP 4.42, HBA 8, HBD 2, PSA 132.98, QED 0.34
Compound (SMILES): COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: IHWMYZQUTPMTII-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 = 218 nM (pChEMBL 6.659999847412109)
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: 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 = 363 nM (pChEMBL 6.440000057220459)
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: 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 = 67.9 nM (pChEMBL 7.170000076293945)
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: 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 = 345 nM (pChEMBL 6.460000038146973)
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: 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 = 53.6 nM (pChEMBL 7.269999980926514)
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: 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 = 43.7 nM (pChEMBL 7.360000133514404)
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: 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 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 520.45, ALogP 5.98, HBA 8, HBD 1, PSA 97.73, QED 0.29
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: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 < 0.45 nM (pChEMBL 9.347000122070312)
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: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 < 0.45 nM (pChEMBL 9.347000122070312)
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: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
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: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
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: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
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: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 458.05, ALogP 4.97, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: NUJWKQSEJDYCDB-GNRVTEMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 491.6, ALogP 5.34, HBA 5, HBD 1, PSA 61.36, QED 0.57
Compound (SMILES): CC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: ZILPZMJIIYWEIE-IIPCHUTBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 477.58, ALogP 4.95, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CC(C)[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: MTBTXJDOIZCIGH-FUKQBSRTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MCP1-beta binding to CCR5 in human HT1080 cell membranes incubated for 4 to 6 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.6, ALogP 5.19, HBA 5, HBD 1, PSA 61.36, QED 0.6
Compound (SMILES): COC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: QJQMEUAVQLMKRZ-REIYTJMXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]MCP1-beta binding to CCR5 in human HT1080 cell membranes incubated for 4 to 6 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.57, ALogP 4.19, HBA 6, HBD 1, PSA 70.59, QED 0.62
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: PWDBREUBRYUEGC-BTJKTKAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 1.68, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CCC2)CC1
InChIKey: ABJWJGMTLYSISP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 1.83, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): Cl.O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1
InChIKey: MRTJHEDYFUFHHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.44, ALogP 1.44, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCC(F)CC3)cc2)CC1
InChIKey: CGTXVCXETZOKHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.48, ALogP 2.79, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): O=C(c1ccc(CN2CCC(F)CC2)cc1)N1CCN(C2CCC2)CC1
InChIKey: UCZVLCSIDIEIFR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.49, ALogP 2.93, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C(c1ccc(CN2CCC(F)CC2)cc1)N1CCN(C2CC2)CC1
InChIKey: MGOGCSPDEHKPJR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.46, ALogP 2.54, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1nc2ccccc2s1
InChIKey: XDAKTDQGVCHONK-UHFFFAOYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 preincubated for 30 mins followed by nitrocefin solution measured by UV based microtitre plate analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 411.47, ALogP 3.51, HBA 7, HBD 3, PSA 120.86, QED 0.42
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O)[C@@H](C)O
InChIKey: HUXCMOSLMQJMGG-IJXJEDSYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1772.05
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O)[C@@H](C)O)[C@@H](C)O
InChIKey: CZAFJQFHVPEMKH-LXMWGWPASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 1832.1
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2)[C@@H](C)O
InChIKey: SJAAJSMNJLZUJU-KSROMGJUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1834.17
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XYIDQVLTFQUKGG-NKWBYMEMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1445.65
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CMUIIIJAMAXXJO-IMSVJTHKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1505.7
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MTKQTEXYJKPBQD-GNDHHEKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 977.14, ALogP -1.22, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VOZOJZLWKUURJE-DYRRNQNHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1053.23
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CCc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ABDZRUUUDYEBLY-UZKRJQGBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 991.16, ALogP -0.83, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2cccc3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CUCIWQUVTBPPBH-JHQNEBCVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1027.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MCWLVPXLYJOXFN-JHQNEBCVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1027.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LSXYNCPPYBOAHI-DYRRNQNHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1053.23
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C(c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XKBSPKDFMWAVMQ-JMUQTYQMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 963.11, ALogP -1.09, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C(CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BWTFBDOLYUCQEU-UZKRJQGBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 991.16, ALogP -0.83, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)c2cc3ccccc3cc2NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FKJRMGOKQNEHRT-SOGBOZPASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 999.14, ALogP 0.46, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C(Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FNNIXVXBPJLPNQ-JHQNEBCVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1027.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DNVIWLKKWIYAKK-JHQNEBCVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1027.2
Compound (SMILES): C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WMSRBVZRMJAEOB-VTXVSAOZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 920.09, ALogP -0.47, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): C[C@@H]1NC(=O)C(CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-KVDLRQQCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)C(CCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IDMQXEOIBQUTEE-UZKRJQGBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 963.15, ALogP -0.75, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)C(CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DOFWVHHZMVXZDY-JMUIZCTFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 977.18, ALogP -0.36, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GECURXWEFHHWFQ-LVXPXGLXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 991.21, ALogP 0.03, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KEMPMTFFIIKEBA-LVXPXGLXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1033.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CADGUJRMKNUYDE-XQFOLYGRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1702.94