lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(C(F)(F)F)cc43)cc2C1
InChIKey: OQBJXGADOAMRSR-NVNXTCNLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 375.35, ALogP 3.43, HBA 2, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(C#N)cc43)cc2C1
InChIKey: OUDNHJQPMQFCDI-PXNMLYILSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.36, ALogP 2.28, HBA 3, HBD 2, PSA 88.99, QED 0.79
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2C1
InChIKey: FWXNEFMIRVAQLN-CHHVJCJISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.35, ALogP 2.32, HBA 4, HBD 2, PSA 108.34, QED 0.49
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-NQIIRXRSSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-GHTZIAJQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-RXVVDRJESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-WIYYLYMNSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=N1
InChIKey: BBTMSQSMAGSWCB-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of BACE1 in mouse Neuro-2a cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 362.79, ALogP 2.73, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): COc1ccc(C(/C=C/CN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: RNLUGOUUDNQOGZ-AVDOZPHPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS analysis
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 501.62, ALogP 5.4, HBA 5, HBD 1, PSA 68.23, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: KGKKAPCPGKWGNH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 567.57, ALogP 6.32, HBA 10, HBD 3, PSA 183.04, QED 0.15
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: ZMQAYSHYLVAIDP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 522.57, ALogP 6.41, HBA 8, HBD 3, PSA 139.9, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)n(-c2cccc(N)c2)n1
InChIKey: WQIKRJDLIIEKAG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 507.6, ALogP 5.67, HBA 8, HBD 5, PSA 148.8, QED 0.19
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc(N)c2)n1
InChIKey: SHTNULLAAVPXRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.59, ALogP 6.08, HBA 7, HBD 4, PSA 122.78, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)n(-c2cccc(NC(=O)OCC3c4ccccc4-c4ccccc43)c2)n1
InChIKey: IMPDDAQPTHVPIX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 729.85, ALogP 9.44, HBA 9, HBD 5, PSA 161.11, QED 0.1
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(N)c4)cc3)c2c1
InChIKey: PHACWCVXLRRZGX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 563.67, ALogP 6.43, HBA 8, HBD 5, PSA 151.88, QED 0.14
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(N)c4)cc3)c2c1
InChIKey: WIVSUJLYDAGUDC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 620.76, ALogP 6.36, HBA 9, HBD 5, PSA 155.12, QED 0.11
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5cccc(N)c5)cc4)c3c2)CC1
InChIKey: SIXVDPYFTBZLMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 661.81, ALogP 5.66, HBA 10, HBD 5, PSA 158.36, QED 0.13
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(NC(=O)CCN5CCOCC5)cc34)cc2)n(-c2cccc(N)c2)n1
InChIKey: HURVYTRTFBZJAW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 648.77, ALogP 5.74, HBA 10, HBD 5, PSA 164.35, QED 0.13
Compound (SMILES): CC(C)Oc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: PIBITIKJRIGPID-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of phosphorylated FGFR4 (388 to 802 residues) (unknown origin) using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 642.27, ALogP 5.8, HBA 10, HBD 2, PSA 102.93, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(-c2cccc(N)c2)n1
InChIKey: VAPRWSMRTJIVDQ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.59, ALogP 6.08, HBA 7, HBD 4, PSA 122.78, QED 0.22
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(S(=O)(=O)O)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: VCBOOPKKNOXUFP-WANRRHMFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 609.06, ALogP 1.77, HBA 10, HBD 5, PSA 179.56, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1cnn(-c2ncccc2C(F)(F)F)c1C
InChIKey: ZZZJRULMCGMYRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to human p38alpha expressed in Escherichia coli by surface plasmon resonance analysis
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 443.43, ALogP 4.05, HBA 5, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: ASXVEBPEZMSPHB-YJBOKZPZSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20231
Assay: Inhibition of tryptase beta2 (unknown origin) using Z-GPR-AMC as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.42, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: XLLVCULLOGKYOO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabilization by sypro orange dye based thermal shift assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 498.58, ALogP 4.46, HBA 6, HBD 2, PSA 110.8, QED 0.37
Compound (SMILES): CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1
InChIKey: AQTLNSKLZWRJEV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 287.33, ALogP 0.99, HBA 9, HBD 2, PSA 117.23, QED 0.81
Compound (SMILES): Cc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VBUOSAKACWCALS-IOOJMYGHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to human NK2 receptor
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 570.53, ALogP 5.49, HBA 5, HBD 1, PSA 71.36, QED 0.48
Compound (SMILES): COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: MZOITCJKGUIQEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Agonist activity at 5-HT4 receptor in guinea pig colon
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 455.6, ALogP 3.61, HBA 5, HBD 2, PSA 90.56, QED 0.69
Compound (SMILES): CN(C)/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: YHOCGQJMUGVVGJ-CWBXHPNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 609.69, ALogP -2.92, HBA 10, HBD 8, PSA 233.37, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N2CCCC2)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: JDWABYMNXSUMMV-OJJQZRKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 1384 nM (pChEMBL 5.860000133514404)
Descriptors: MW 635.73, ALogP -2.38, HBA 10, HBD 8, PSA 233.37, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N2CCCCC2)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: AUFPKYMBJJTQQY-ASDGIDEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 649.75, ALogP -1.99, HBA 10, HBD 8, PSA 233.37, QED 0.17
Compound (SMILES): CS/C1=N/CCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1
InChIKey: GAWSKCFDFOOTLJ-YSLHKSLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 781.98, ALogP -0.03, HBA 11, HBD 9, PSA 259.23, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: IROFCLBXPGPSGK-KTBGKDHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 750.9, ALogP -1.43, HBA 11, HBD 10, PSA 285.25, QED 0.14
Compound (SMILES): C/N=C1/NCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1
InChIKey: IAPZDEZJKBZLCA-YSLHKSLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 764.93, ALogP -1.17, HBA 9, HBD 10, PSA 271.26, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N(C)C)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: WFXZXRWRRTWJEK-LUKCZKMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 778.96, ALogP -0.83, HBA 11, HBD 9, PSA 262.47, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N2CCCC2)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: WJGHUXVLGKRHLF-UBLLTGQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 804.99, ALogP -0.29, HBA 11, HBD 9, PSA 262.47, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1CNC(=S)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: MNTOUKHSDQFMMF-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 598.69, ALogP -2.96, HBA 8, HBD 9, PSA 229.8, QED 0.15
Compound (SMILES): CS/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: SFIREGVLUZEACS-MYGLTJDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 612.71, ALogP -2.12, HBA 10, HBD 8, PSA 230.13, QED 0.17
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ZZRVIJZHPSFBMK-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 581.63, ALogP -3.52, HBA 10, HBD 9, PSA 256.15, QED 0.16
Compound (SMILES): CN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: IRLBHQXMZHCSMJ-MYGLTJDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 595.66, ALogP -3.26, HBA 10, HBD 9, PSA 242.16, QED 0.16
Compound (SMILES): CCN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: DQTLFRUYXNXMTE-CWBXHPNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 609.69, ALogP -2.87, HBA 10, HBD 9, PSA 242.16, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=S)NCCC[C@@H](C(N)=O)NC1=O
InChIKey: TYGXDGVBYMGILQ-KTBGKDHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 767.95, ALogP -0.87, HBA 9, HBD 10, PSA 258.9, QED 0.14
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 60 mins
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): CCC(CC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: PFMFCIKSWIKOSS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 284.4, ALogP 4.82, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: FVGZXPPPHOJKSK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at CMX-GAL4N fused human ERalpha expressed in HEK293 cells assessed as reduction in E2 induced response by luciferase reporter gene assay
Measurement: IC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 312.45, ALogP 5.6, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCCN)c1C)C(=O)N2
InChIKey: WFSXNVACVURYIG-GDNBJRDFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 368.44, ALogP 2.21, HBA 4, HBD 4, PSA 109.24, QED 0.46
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)CCN)C3)C(=O)N2
InChIKey: OFUBWOTWQPAEDG-SXGWCWSVSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.42, ALogP 1.75, HBA 4, HBD 3, PSA 100.45, QED 0.72
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(C)=O)C3)C(=O)N2
InChIKey: XCJXNMGPLVXHMC-PXNMLYILSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 337.38, ALogP 2.42, HBA 3, HBD 2, PSA 74.43, QED 0.83
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)c1cnoc1C)C3)C(=O)N2
InChIKey: CNYOFMNBFMTOHX-IUXPMGMMSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.43, ALogP 3.01, HBA 5, HBD 2, PSA 100.46, QED 0.65
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCN(C)CC1)C3)C(=O)N2
InChIKey: AVQNZSIEXOYAGE-UNOMPAQXSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 421.5, ALogP 2.24, HBA 4, HBD 2, PSA 80.91, QED 0.73
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2
InChIKey: RKGQENOGQBXEPA-WQRHYEAKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.46, ALogP 2.33, HBA 4, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): O=C1Nc2ccc(C(F)(F)F)cc2/C1=C/c1cc2c([nH]1)CCN(C(=O)N1CCOCC1)C2
InChIKey: CJWIBINTCNTMJT-BOPFTXTBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 446.43, ALogP 3.34, HBA 3, HBD 2, PSA 77.67, QED 0.66
Compound (SMILES): CN1CCC(Nc2ccc3c(c2)/C(=C/c2cc4c([nH]2)CCN(C(=O)N2CCOCC2)C4)C(=O)N3)CC1
InChIKey: WQTDKOSNNMUDQK-KQWNVCNZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 490.61, ALogP 2.82, HBA 5, HBD 3, PSA 92.94, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2
InChIKey: CPHGZDSYMREPNQ-UNOMPAQXSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.48, ALogP 2.28, HBA 4, HBD 3, PSA 106.77, QED 0.63
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(OC(C)C)cc43)cc2C1
InChIKey: BUMVKPFMQPYNEV-NVMNQCDNSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.43, ALogP 3.2, HBA 3, HBD 2, PSA 74.43, QED 0.82
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(C(F)(F)F)cc43)cc2C1
InChIKey: OQBJXGADOAMRSR-NVNXTCNLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 375.35, ALogP 3.43, HBA 2, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(C#N)cc43)cc2C1
InChIKey: OUDNHJQPMQFCDI-PXNMLYILSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 332.36, ALogP 2.28, HBA 3, HBD 2, PSA 88.99, QED 0.79
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2C1
InChIKey: FWXNEFMIRVAQLN-CHHVJCJISA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 352.35, ALogP 2.32, HBA 4, HBD 2, PSA 108.34, QED 0.49
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-NQIIRXRSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-GHTZIAJQSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-RXVVDRJESA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-WIYYLYMNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): COc1ccc(C(/C=C/CN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: RNLUGOUUDNQOGZ-AVDOZPHPSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 501.62, ALogP 5.4, HBA 5, HBD 1, PSA 68.23, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc(N)c2)n1
InChIKey: SHTNULLAAVPXRC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 492.59, ALogP 6.08, HBA 7, HBD 4, PSA 122.78, QED 0.22
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5cccc(N)c5)cc4)c3c2)CC1
InChIKey: SIXVDPYFTBZLMQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 661.81, ALogP 5.66, HBA 10, HBD 5, PSA 158.36, QED 0.13
Compound (SMILES): CC(C)Oc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: PIBITIKJRIGPID-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of TEL-fused insulin receptor (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 642.27, ALogP 5.8, HBA 10, HBD 2, PSA 102.93, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(-c2cccc(N)c2)n1
InChIKey: VAPRWSMRTJIVDQ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 492.59, ALogP 6.08, HBA 7, HBD 4, PSA 122.78, QED 0.22
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: ASXVEBPEZMSPHB-YJBOKZPZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of neutrophil elastase (unknown origin) using MeOSu-AAPV-AMC as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.42, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: XLLVCULLOGKYOO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 498.58, ALogP 4.46, HBA 6, HBD 2, PSA 110.8, QED 0.37
Compound (SMILES): CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1
InChIKey: AQTLNSKLZWRJEV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 287.33, ALogP 0.99, HBA 9, HBD 2, PSA 117.23, QED 0.81
Compound (SMILES): Cc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VBUOSAKACWCALS-IOOJMYGHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of human serum
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 570.53, ALogP 5.49, HBA 5, HBD 1, PSA 71.36, QED 0.48
Compound (SMILES): CN(C)/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: YHOCGQJMUGVVGJ-CWBXHPNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 609.69, ALogP -2.92, HBA 10, HBD 8, PSA 233.37, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N2CCCC2)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: JDWABYMNXSUMMV-OJJQZRKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 635.73, ALogP -2.38, HBA 10, HBD 8, PSA 233.37, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N2CCCCC2)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: AUFPKYMBJJTQQY-ASDGIDEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 649.75, ALogP -1.99, HBA 10, HBD 8, PSA 233.37, QED 0.17
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: IROFCLBXPGPSGK-KTBGKDHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 750.9, ALogP -1.43, HBA 11, HBD 10, PSA 285.25, QED 0.14
Compound (SMILES): C/N=C1/NCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1
InChIKey: IAPZDEZJKBZLCA-YSLHKSLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 764.93, ALogP -1.17, HBA 9, HBD 10, PSA 271.26, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N(C)C)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: WFXZXRWRRTWJEK-LUKCZKMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 778.96, ALogP -0.83, HBA 11, HBD 9, PSA 262.47, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CNC(=S)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: MNTOUKHSDQFMMF-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 598.69, ALogP -2.96, HBA 8, HBD 9, PSA 229.8, QED 0.15
Compound (SMILES): CS/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: SFIREGVLUZEACS-MYGLTJDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 612.71, ALogP -2.12, HBA 10, HBD 8, PSA 230.13, QED 0.17
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ZZRVIJZHPSFBMK-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 581.63, ALogP -3.52, HBA 10, HBD 9, PSA 256.15, QED 0.16
Compound (SMILES): CN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: IRLBHQXMZHCSMJ-MYGLTJDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 595.66, ALogP -3.26, HBA 10, HBD 9, PSA 242.16, QED 0.16
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) after 60 mins
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: FVGZXPPPHOJKSK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 312.45, ALogP 5.6, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-NQIIRXRSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by FLIPR assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-GHTZIAJQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-RXVVDRJESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-WIYYLYMNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by FLIPR assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): COc1ccc(C(/C=C/CN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: RNLUGOUUDNQOGZ-AVDOZPHPSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 501.62, ALogP 5.4, HBA 5, HBD 1, PSA 68.23, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc(N)c2)n1
InChIKey: SHTNULLAAVPXRC-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 492.59, ALogP 6.08, HBA 7, HBD 4, PSA 122.78, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(-c2cccc(N)c2)n1
InChIKey: VAPRWSMRTJIVDQ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) after 120 mins by radiometric assay in presence of gamma-[33P]-ATP
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 492.59, ALogP 6.08, HBA 7, HBD 4, PSA 122.78, QED 0.22
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: ASXVEBPEZMSPHB-YJBOKZPZSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase2 (unknown origin) using ICH-1 as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.42, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: XLLVCULLOGKYOO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 498.58, ALogP 4.46, HBA 6, HBD 2, PSA 110.8, QED 0.37
Compound (SMILES): CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1
InChIKey: AQTLNSKLZWRJEV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 287.33, ALogP 0.99, HBA 9, HBD 2, PSA 117.23, QED 0.81
Compound (SMILES): Cc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VBUOSAKACWCALS-IOOJMYGHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 570.53, ALogP 5.49, HBA 5, HBD 1, PSA 71.36, QED 0.48
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N2CCCC2)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: JDWABYMNXSUMMV-OJJQZRKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 635.73, ALogP -2.38, HBA 10, HBD 8, PSA 233.37, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N2CCCCC2)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: AUFPKYMBJJTQQY-ASDGIDEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 649.75, ALogP -1.99, HBA 10, HBD 8, PSA 233.37, QED 0.17
Compound (SMILES): NC(=O)[C@@H]1CNC(=S)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: MNTOUKHSDQFMMF-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 598.69, ALogP -2.96, HBA 8, HBD 9, PSA 229.8, QED 0.15
Compound (SMILES): CS/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: SFIREGVLUZEACS-MYGLTJDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 612.71, ALogP -2.12, HBA 10, HBD 8, PSA 230.13, QED 0.17
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ZZRVIJZHPSFBMK-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 581.63, ALogP -3.52, HBA 10, HBD 9, PSA 256.15, QED 0.16
Compound (SMILES): CN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: IRLBHQXMZHCSMJ-MYGLTJDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 595.66, ALogP -3.26, HBA 10, HBD 9, PSA 242.16, QED 0.16
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) after 60 mins
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-NQIIRXRSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant rat histamine H3 receptor transfected in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-GHTZIAJQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant rat histamine H3 receptor transfected in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81