lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JPMNLWQYEDHYFW-FXDYGKIASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 578.65, ALogP 2.4, HBA 7, HBD 2, PSA 155.79, QED 0.19
Compound (SMILES): CC(C)(COC(=O)CC(=O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: IIGJWALVDHMEOF-SGUVTXHCSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 726.8, ALogP -6.2, HBA 17, HBD 12, PSA 348.57, QED 0.04
Compound (SMILES): CC(=O)CC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: GTBBZHVIAPHOQZ-SEAGRMOWSA-N
Target: Aminoglycoside acetyltransferase (SINGLE PROTEIN), Enterococcus durans
UniProt: Q70E71
Assay: Inhibition of Enterococcus faecium AAC(6')Ii
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 724.83, ALogP -5.69, HBA 17, HBD 11, PSA 328.34, QED 0.04
Compound (SMILES): CC1(C)CCC[C@]2(C)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]4(C)c6c(OS(=O)(=O)[O-])ccc(OS(=O)(=O)[O-])c6C[C@@H]54)[C@]3(C)CC[C@@H]12.[Na+].[Na+]
InChIKey: LLFWGACFIWPWDA-TZYHAVDYSA-L
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition of microtubule-induced ATPase activity (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 694.95, ALogP 7.88, HBA 7, HBD 2, PSA 136.43, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)N3CCC(=O)N3C(c3cc(O)ccc3Cl)=C4)cc2)CC1
InChIKey: PAMDZUAYRSYBHT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src in presence of 10 mM ATP
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 503.99, ALogP 3.8, HBA 8, HBD 2, PSA 88.07, QED 0.56
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccc(OC(F)(F)F)cc3)CCCCC1)CC2
InChIKey: XOBVYGFLFIMBKT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 4563 nM (pChEMBL 5.340000152587891)
Descriptors: MW 472.55, ALogP 5.74, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccc(Cl)cc3)CCCCC1)CC2
InChIKey: YTNXVSXBLIWWTH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423, ALogP 5.5, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3cccc(F)c3)CCCCC1)CC2
InChIKey: POAHFMHBQCXHLU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 424.54, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCC1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCC1(O)c1ccccc1)CC2
InChIKey: BONFVDJOYDFOEN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptors expressed in HEK293 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 405.54, ALogP 3.25, HBA 4, HBD 2, PSA 55.81, QED 0.82
Compound (SMILES): CCOc1ccccc1CC(c1cccnc1)N1CCNCC1
InChIKey: FVLUAITUNFZGCJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at DA transporter in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 311.43, ALogP 2.67, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): Clc1ccccc1CC(c1nccs1)N1CCNCC1
InChIKey: FLCMZOWXDMNREV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 307.85, ALogP 2.99, HBA 4, HBD 1, PSA 28.16, QED 0.94
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(C3CCCC3)CCCCC1)CC2
InChIKey: SPHYUJYQSVBJNQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 6287 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.58, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): C[N+]1(C)CC[C@]23c4c5ccc(OC(=O)c6ccccc6)c4O[C@H]2[C@@H](OS(=O)(=O)[O-])C=C[C@H]3[C@H]1C5
InChIKey: RMPWVEGPFQZBPZ-SDSLYQAOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.54, ALogP 2.34, HBA 7, HBD 0, PSA 101.96, QED 0.16
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: JIYGLXDCNSTUSY-XSSYPUMDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 379.43, ALogP 1.33, HBA 6, HBD 1, PSA 85.3, QED 0.63
Compound (SMILES): Nc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: PQASAXDWZSDGOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 420.69, ALogP 5.05, HBA 4, HBD 2, PSA 84.14, QED 0.61
Compound (SMILES): CNc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: HOIKLTSATLOGGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.71, ALogP 5.51, HBA 4, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Nc5cc(Cl)cc(Cl)c5)s4)n[nH]c2-3)CC1
InChIKey: QFUMXJTWUNRHSU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 567.55, ALogP 6.09, HBA 5, HBD 3, PSA 76.29, QED 0.23
Compound (SMILES): Cc1ccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccccc3)CCCCC2)cc1
InChIKey: CPFDRWBGJJIFAB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 402.58, ALogP 5.15, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1
InChIKey: FZBBWULCGLQILA-JYIQTIOUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 792.83, ALogP -1.16, HBA 12, HBD 10, PSA 311.93, QED 0.06
Compound (SMILES): COc1ccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccccc2)cc1
InChIKey: MJUHLHZMYQDVND-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.58, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1
InChIKey: YIQCCYWMXOJNTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by cellular assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.47, ALogP 4.54, HBA 6, HBD 3, PSA 105.82, QED 0.47
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(C3CC3)CCCCC1)CC2
InChIKey: DJMKLJQFMUSLBV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.52, ALogP 4.1, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)C1(N2CCC3(CC2)C(=O)NCC3c2ccccc2)CCCCC1
InChIKey: NSEZFRRUDHGUMJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 354.54, ALogP 4.34, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OS(=O)(=O)O)C=C[C@H]3[C@H]1C5
InChIKey: FSUXDJDFTDDUJZ-KBQPJGBKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 365.41, ALogP 1.03, HBA 6, HBD 2, PSA 96.3, QED 0.6
Compound (SMILES): COc1ccc(C2CNC(=O)C23CCN(C2CCCCC2c2ccc(F)cc2)CC3)cc1
InChIKey: YWOLKYQOHPVFSL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 436.57, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@H]1c1ccc(F)cc1)CC2
InChIKey: YUWXDNRDMDDSJC-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 424.54, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CN(C)c1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: CRZAWXHEVHSCNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.74, ALogP 5.53, HBA 4, HBD 1, PSA 61.36, QED 0.57
Compound (SMILES): CC(C)Nc1nc(-c2ccccc2Cl)c2c(n1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: PTSRDBDPYALAAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 462.77, ALogP 6.29, HBA 4, HBD 2, PSA 70.15, QED 0.48
Compound (SMILES): COC1NC(=O)c2c(-c3ccccc3)cc3[nH]c4ccc(O)cc4c3c21
InChIKey: ZXHHIGDWYZPLHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 4.08, HBA 3, HBD 3, PSA 74.35, QED 0.51
Compound (SMILES): O=C1NCc2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: MLLQMVSFTGYGDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.34, ALogP 3.94, HBA 2, HBD 3, PSA 65.12, QED 0.5
Compound (SMILES): Cc1ccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)cc1
InChIKey: TZARPZJTYSMAPS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.57, ALogP 4.26, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): c1ccc(CCC(c2ccccc2)N2CCNCC2)cc1
InChIKey: QKYQOSPSZVKFEL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 280.42, ALogP 3.27, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COc1cccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccccc2)c1
InChIKey: WLSHLUSAEVHZGP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.58, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): Nc1ncnc2snc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: WPPDVRZORMAVOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by cellular assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.86, ALogP 4.63, HBA 6, HBD 3, PSA 105.82, QED 0.47
Compound (SMILES): CC(C)=CC1(N2CCC3(CC2)C(=O)NCC3c2ccccc2)CCCCC1
InChIKey: YGUWHZGNNDRWKA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 366.55, ALogP 4.65, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(C3CC3)CCCCC1)CC2
InChIKey: NAKJFKNFWPTOSL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.51, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: AVTOGXGTGWUJBM-SSTWWWIQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 407.44, ALogP 1.24, HBA 7, HBD 1, PSA 102.37, QED 0.35
Compound (SMILES): CCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: LWKYBVFQVUJKDT-ILIJTDRLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.47, ALogP 1.63, HBA 7, HBD 1, PSA 102.37, QED 0.34
Compound (SMILES): O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@H]1c1ccc(F)cc1)CC2
InChIKey: YUWXDNRDMDDSJC-VXNXHJTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@H]1c1ccc(F)cc1)CC2
InChIKey: YUWXDNRDMDDSJC-WXFUMESZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 424.54, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=S(=O)(Nc1cccc(N2CCNCC2)c1)c1ccccc1
InChIKey: KUAATZXIILUWMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 317.41, ALogP 1.9, HBA 4, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCNCC2)cc1)c1ccccc1
InChIKey: LHOHHFFMBNKDDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 317.41, ALogP 1.9, HBA 4, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): O=S(=O)(c1ccccc1)c1cccc(N2CCNCC2)c1
InChIKey: KDBOZUADFFNYSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 302.4, ALogP 1.93, HBA 4, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C1NC(O)c2c(-c3ccccc3)cc3[nH]c4ccc(O)cc4c3c21
InChIKey: PWRZMTICBBEOSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 330.34, ALogP 3.43, HBA 3, HBD 4, PSA 85.35, QED 0.43
Compound (SMILES): CN1C(=O)c2c(-c3ccccc3)cc3c(c2C1=O)c1cc(O)ccc1n3C
InChIKey: CJXIFYRKBLDMRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 3.93, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): COc1ccc(C2=NC(c3ccccc3)CO2)cc1
InChIKey: CKDXMDQLLTWLHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.3, ALogP 3.21, HBA 3, HBD 0, PSA 30.82, QED 0.84
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Nc5ccccc5C(F)(F)F)s4)n[nH]c2-3)CC1
InChIKey: OLXWFZOBAFYNHM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 23829 nM (pChEMBL 4.619999885559082)
Descriptors: MW 566.65, ALogP 5.8, HBA 5, HBD 3, PSA 76.29, QED 0.24
Compound (SMILES): Cc1cccc(N(C)C(=O)NCc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: BVOTXUKSZIXDAM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 526.71, ALogP 5.11, HBA 5, HBD 2, PSA 67.5, QED 0.32
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccccc3)CCCCC1)CC2
InChIKey: NIYJVXAHKUYVGS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 388.56, ALogP 4.84, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(CCCO)C(=O)c1ccc(C)cc1
InChIKey: TZGAMCGXCRIAMZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.56, ALogP 3.83, HBA 6, HBD 1, PSA 79.84, QED 0.41
Compound (SMILES): CCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(CC1CCNCC1)C(=O)c1ccc(C)cc1
InChIKey: UHJMXECQFLCYRW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 497.64, ALogP 4.45, HBA 6, HBD 1, PSA 71.64, QED 0.39
Compound (SMILES): c1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1
InChIKey: NZNCUNCNFCUBOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 232.29, ALogP 3.65, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): CN1CCN(Cc2cccc3c2Cc2c(-c4ccccc4)n[nH]c2-3)CC1
InChIKey: XXYVZLIWJICVRO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.46, ALogP 3.4, HBA 3, HBD 1, PSA 35.16, QED 0.62
Compound (SMILES): c1ccc(CCC(Cc2ccccc2)N2CCNCC2)cc1
InChIKey: OGFNNMZMCOBWPR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at DA transporter in HEK293 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.44, ALogP 3.14, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Clc1ccccc1CC(c1ccccc1)N1CCCNCC1
InChIKey: ZASFISMVWZDDES-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 314.86, ALogP 3.92, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): c1ccc(C(Cc2ccc3ccccc3c2)N2CCNCC2)cc1
InChIKey: HSPJWADLPHSZQN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 316.45, ALogP 4.03, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): c1ccc(C(Cc2cccc3ccccc23)N2CCNCC2)cc1
InChIKey: VWOWSEBOGHLBFX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 316.45, ALogP 4.03, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): c1ccc(C(Cc2ccccn2)N2CCNCC2)cc1
InChIKey: BAYDYCDSOWCJTI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 267.38, ALogP 2.27, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): CC(C)C1(N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)CCCCC1
InChIKey: WLNNXDHLQGPCSS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.53, ALogP 4.48, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCC1(N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)CCCCC1
InChIKey: XIZQCMRURAZCEL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 1466 nM (pChEMBL 5.829999923706055)
Descriptors: MW 358.5, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC(C)C(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: GABBKMMVICEZHE-AYHJQLAQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.5, ALogP 1.88, HBA 7, HBD 1, PSA 102.37, QED 0.33
Compound (SMILES): CN1CC[C@]23c4c5ccc(OC(=O)C(C)(C)C)c4O[C@H]2[C@@H](OS(=O)(=O)O)C=C[C@H]3[C@H]1C5
InChIKey: NEUKRIIKAHFBFQ-JYSMHPMOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 449.53, ALogP 2.27, HBA 7, HBD 1, PSA 102.37, QED 0.32
Compound (SMILES): O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@H]1c1ccc(F)cc1)CC2
InChIKey: YUWXDNRDMDDSJC-TZRRMPRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.54, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(N2CCNCC2)cc1
InChIKey: SZAOHADKAZDUGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 302.4, ALogP 1.93, HBA 4, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccccc1N1CCNCC1
InChIKey: QHMSQHVDMJCBCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.4, ALogP 1.93, HBA 4, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CN(C)CCc1ccn(S(=O)(=O)c2ccccc2)c1
InChIKey: GXSJAYQHLZPBFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 278.38, ALogP 1.83, HBA 4, HBD 0, PSA 42.31, QED 0.84
Compound (SMILES): O=C1OC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: NTXJPDUUOKDBNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 329.31, ALogP 4, HBA 4, HBD 2, PSA 79.39, QED 0.41
Compound (SMILES): NN1C(=O)c2c(-c3ccccc3)cc3[nH]c4ccc(O)cc4c3c2C1=O
InChIKey: LHVHZMHTSVKYGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 343.34, ALogP 3.16, HBA 4, HBD 3, PSA 99.42, QED 0.28
Compound (SMILES): Cc1cccc(NC(=O)OCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: LYHXXYZDGNTNCQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in NIH3T3 cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 513.67, ALogP 5.51, HBA 6, HBD 2, PSA 73.49, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Nc5cccc(C(F)(F)F)c5)s4)n[nH]c2-3)CC1
InChIKey: YBPBYWHVRLZISQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 566.65, ALogP 5.8, HBA 5, HBD 3, PSA 76.29, QED 0.24
Compound (SMILES): Cc1cccc(N(C)C(=O)N(C)Cc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: FGFDHWMIOOKYRG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 26845 nM (pChEMBL 4.570000171661377)
Descriptors: MW 540.74, ALogP 5.45, HBA 5, HBD 1, PSA 58.71, QED 0.31
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccc(C(F)(F)F)cc3)CCCCC1)CC2
InChIKey: GMVXWTDIBQXJQT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 1212 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.55, ALogP 5.86, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): Cc1cccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)c1
InChIKey: UYYIDOZWUDXOBN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 2638 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.57, ALogP 4.26, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccccc4)n[nH]c2-3)CC1
InChIKey: JBXRPFUTHPUIRP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 344.46, ALogP 3.4, HBA 3, HBD 1, PSA 35.16, QED 0.62
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccccc4)c2C3)CC1
InChIKey: OEXUKNPIWNAZQT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR-mediated biotin-Ahx-AEEEYFFLFA-amide substrate phosphorylation in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 344.46, ALogP 3.4, HBA 3, HBD 1, PSA 35.16, QED 0.62
Compound (SMILES): CCOc1ccccc1CC(c1ccccc1)N1CCCNCC1
InChIKey: YTAOQYQJPVKYAI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 324.47, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): c1ccc(C(Cc2ccncc2)N2CCNCC2)cc1
InChIKey: QVONDVLKKQSPCH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 267.38, ALogP 2.27, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): Clc1cccc(CC(c2ccccc2)N2CCNCC2)c1Cl
InChIKey: NXRPSLBPUSCIJD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.28, ALogP 4.18, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CCCC1CNC(=O)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2
InChIKey: YGXIRUYGAMKSJZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 372.53, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CN1CC[C@]23c4c5ccc(OC(=O)c6ccccc6)c4O[C@H]2[C@@H](OS(=O)(=O)O)C=C[C@H]3[C@H]1C5
InChIKey: IQMPFHWIBSSPBS-MJFIPZRTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 469.52, ALogP 2.54, HBA 7, HBD 1, PSA 102.37, QED 0.32
Compound (SMILES): NCCc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: SMDOJINITBXUQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 276.36, ALogP 1.99, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccccc2)cc1CCN
InChIKey: AZDBAJSZMDQOTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 306.39, ALogP 2, HBA 4, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: DPEXRCOBPACFOO-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): COc1ccc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2c1)C(=O)NC4=O
InChIKey: DIONKEXBSHEDSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 376.8, ALogP 4.53, HBA 3, HBD 2, PSA 71.19, QED 0.5
Compound (SMILES): Cc1ccc2[nH]c(NCc3ccc(-c4n[nH]c5c4Cc4cc(CN6CCN(C)CC6)ccc4-5)s3)nc2c1
InChIKey: DCGLXLXUKHWKEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.68, ALogP 5.25, HBA 6, HBD 3, PSA 75.87, QED 0.29
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Nc5ccc(C(F)(F)F)cc5)s4)n[nH]c2-3)CC1
InChIKey: ISGHDAOLUCVKHI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 566.65, ALogP 5.8, HBA 5, HBD 3, PSA 76.29, QED 0.24
Compound (SMILES): Cc1ccccc1NC(=O)N(C)Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1
InChIKey: DTQAVOXWSGVMDD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 526.71, ALogP 5.43, HBA 5, HBD 2, PSA 67.5, QED 0.31
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)c(F)c1
InChIKey: DXMUOXUECGPKKS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 564.54, ALogP 5.69, HBA 7, HBD 1, PSA 93.42, QED 0.28
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
InChIKey: REMQJEJXBDQPFM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 560.58, ALogP 5.94, HBA 7, HBD 1, PSA 93.42, QED 0.29
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)c(F)c1
InChIKey: SFHOYYLXQXCOQP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 578.57, ALogP 6.08, HBA 7, HBD 1, PSA 93.42, QED 0.25
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CC=Cc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
InChIKey: KCFMODQXICCLMX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 558.56, ALogP 6.02, HBA 7, HBD 1, PSA 93.42, QED 0.28
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CC=Cc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)c(F)c1
InChIKey: MZRBGTNVLDWXCY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 576.55, ALogP 6.16, HBA 7, HBD 1, PSA 93.42, QED 0.25
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1Br
InChIKey: GYGSZHHECJUMHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 357.25, ALogP 4.25, HBA 1, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCC1(O)c1ccc(F)cc1)CC2
InChIKey: XVLVHGFDOYQUOJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 423.53, ALogP 3.38, HBA 4, HBD 2, PSA 55.81, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3cc(C(F)(F)F)ccc13)c(C)n2CC(=O)O
InChIKey: UYLVLPRFGZUQIF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 398.38, ALogP 5.58, HBA 3, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3c(C(F)(F)F)cccc13)c(C)n2CC(=O)O
InChIKey: HYJFNTQMONCVNH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.38, ALogP 5.58, HBA 3, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CCCC1CNC(=O)C12CCN(C1(c3cccs3)CCCCC1)CC2
InChIKey: IRTZXVDUADKVCC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 360.57, ALogP 4.54, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCC1CNC(=O)C12CCN(C1(c3ccc(C)s3)CCCCC1)CC2
InChIKey: IBBBSENXABSARG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 374.59, ALogP 4.84, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4O[C@@H]2/C(=N/NC(=O)c2ccccc2)CCC3(O)C1C5
InChIKey: AKXCFAYOTIEFOH-SOJWNWKASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 3, PSA 94.39, QED 0.5
Compound (SMILES): COc1ccc(C2CNC(=O)C23CCN(C2CCCCC2c2ccc(C)cc2)CC3)cc1
InChIKey: QXXZBLGXDWJYNL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 16640 nM (pChEMBL 4.78000020980835)
Descriptors: MW 432.61, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): NCCCc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: GTXNQXVWASTZFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 290.39, ALogP 2.38, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): NCc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: RMWBQRLIFOIUFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 262.33, ALogP 1.95, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): Nc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: RUYQFOIEMVGGQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 248.31, ALogP 2.07, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1sc3ccc(O)cc3c21
InChIKey: SVWXCDGHUFRGHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 345.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: MHWRNXHKFDXQQP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.35, ALogP 3.59, HBA 4, HBD 2, PSA 71.33, QED 0.52
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: CSBNXBZZBDQHGB-WHCXFUJUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 404.46, ALogP 1.91, HBA 4, HBD 1, PSA 83.55, QED 0.71
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(O)CN1CCN(c2ccccn2)CC1
InChIKey: QIVGZELWYADNGV-QOCHGBHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.87, ALogP 2.27, HBA 6, HBD 1, PSA 61.19, QED 0.62
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(I)cc1
InChIKey: HPUDARKQBXYPKA-UHUGOGIASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 530.41, ALogP 2.28, HBA 5, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(COC(C)C)CN1CCN(c2ccccn2)CC1
InChIKey: QJKTWDWXLNNHMK-RWEWTDSWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.98, ALogP 3.95, HBA 6, HBD 0, PSA 50.19, QED 0.45
Compound (SMILES): O=C1NCc2c(-c3ccccc3Cl)cc(O)cc2N1c1c(Cl)cccc1Cl
InChIKey: KLSIEXRQFXOAFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.7, ALogP 6.38, HBA 2, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3F)cn12
InChIKey: YKVRZQFJVPFEAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 340.33, ALogP 4.45, HBA 5, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): CN(CCOc1ccc(Cl)cc1Cl)C(=O)c1c(-c2ccc(CC(=O)O)cc2Cl)noc1-c1ccccc1
InChIKey: GVJDOEINHXGYKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.83, ALogP 6.75, HBA 5, HBD 1, PSA 92.87, QED 0.24
Compound (SMILES): Cc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: ZRNUCMGCOSFBLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 342.35, ALogP 3.89, HBA 3, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(C(F)(F)F)c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: XUWUHYWEWARUEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.32, ALogP 4.6, HBA 3, HBD 3, PSA 82.19, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc(Cl)cc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: RJGGOSCJTPQJNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): CC1(c2nnc3ccc(-c4ocnc4-c4ccc(F)cc4F)cn23)CC1
InChIKey: ZBSUTYBJWPJEPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 352.34, ALogP 4.38, HBA 5, HBD 0, PSA 56.22, QED 0.55
Compound (SMILES): Fc1ccc(-c2ncoc2-c2ccc3nnc(C4CCC4)n3c2)c(F)c1
InChIKey: VZTJNVJKEKIGHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 352.34, ALogP 4.6, HBA 5, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccs1)cc1[nH]c3ccc(O)cc3c21
InChIKey: NVKJFZMZYDGRSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 334.36, ALogP 3.64, HBA 4, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccsc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: IIPGMZMOBHBGDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 334.36, ALogP 3.64, HBA 4, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: DWXTXKLKQKWXGL-NKFKGCMQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 2.92, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1C)c1ccc(Cl)cc1
InChIKey: MLMRVUPVIXISEB-NMWGTECJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 3.69, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(/CN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: FHPKNBFLJRFJBV-FXBPSFAMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.39, HBA 5, HBD 0, PSA 40.96, QED 0.62
Compound (SMILES): CCCCS(=O)(=O)N1CCC[C@@H]1C(=O)NC(C=O)Cc1ccccc1
InChIKey: QMXJGKCMTOHGDZ-ZYMOGRSISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 366.48, ALogP 1.51, HBA 4, HBD 1, PSA 83.55, QED 0.67