lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)c1
InChIKey: CIIOPSPBOKEYJU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.41, ALogP 5.62, HBA 6, HBD 1, PSA 68, QED 0.4
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(C(F)(F)F)c1
InChIKey: GBYZMXCPDFNNOB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 386.34, ALogP 3.96, HBA 7, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: YPDVNNOPAKMWBO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 370.34, ALogP 4.26, HBA 6, HBD 1, PSA 68, QED 0.58
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)cc4)CC3)c2c1
InChIKey: VXYWRBIWAVBFCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 392.5, ALogP 3.12, HBA 4, HBD 3, PSA 85.59, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3cnn4nc(-c5ccccc5)ccc34)n2)c1
InChIKey: WZYFWJBVNQRGCX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.41, ALogP 5.62, HBA 6, HBD 1, PSA 68, QED 0.4
Compound (SMILES): COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1
InChIKey: LKJHBVBZNPEUNP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.42, ALogP 4.88, HBA 7, HBD 1, PSA 77.23, QED 0.43
Compound (SMILES): NCc1ccc(F)c(C2CCN(C(=O)c3cc(C(N)=O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIKey: FSYLSIDSZSXSDO-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human mast cell tryptase beta
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 505.58, ALogP 4.18, HBA 7, HBD 2, PSA 128.34, QED 0.4
Compound (SMILES): Cc1cc(NC(C)CCC(C)C)n2nc(C)c(-c3cnc(N(C)C)cc3C)c2n1
InChIKey: DHQSNGINXKFVRT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.57, ALogP 5.02, HBA 6, HBD 1, PSA 58.35, QED 0.61
Compound (SMILES): Cc1cc(N(Cc2ccccc2)C(C)C)n2nc(C)c(-c3cnc(N(C)C)cc3C)c2n1
InChIKey: NZGVRMGNONAOPJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.58, ALogP 5.2, HBA 6, HBD 0, PSA 49.56, QED 0.42
Compound (SMILES): CCCCCCCCCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: AHBGXQDJONQGOL-QLZNFUPDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor expressed in Escherichia coli
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 440.71, ALogP 8.09, HBA 2, HBD 1, PSA 37.3, QED 0.33
Compound (SMILES): Cc1ccc(OC(=O)c2ccccc2C)c(C(=O)c2ccccc2C)c1
InChIKey: JWLBZLZIHPDAPA-UHFFFAOYSA-N
Target: Basic phospholipase A2 1 (SINGLE PROTEIN), Naja melanoleuca
UniProt: P00599
Assay: In vitro inhibitory concentration against phospholipase A2 of Naja melanoleuca venom
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 344.41, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): CCCN(Cc1cccc(OC)c1)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: IIQOPKAHPHUWDS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 458.61, ALogP 5.21, HBA 7, HBD 0, PSA 58.79, QED 0.36
Compound (SMILES): CCCCS(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: QFALEVXDVYDQBL-DVECYGJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 591.78, ALogP 4.79, HBA 8, HBD 4, PSA 137.59, QED 0.15
Compound (SMILES): CCCCCCCCS(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: OWMAPOPMZOIPKZ-LXFBAYGMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 647.88, ALogP 6.35, HBA 8, HBD 4, PSA 137.59, QED 0.07
Compound (SMILES): C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: MHWIKAADEJCYCU-ZHRRBRCNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.61, ALogP 4.28, HBA 5, HBD 4, PSA 94.22, QED 0.3
Compound (SMILES): N#CCc1cc(O)ccc1-c1noc2cc(O)ccc12
InChIKey: VUPVRGDQYDNFGS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 266.26, ALogP 2.97, HBA 5, HBD 2, PSA 90.28, QED 0.74
Compound (SMILES): O/N=C/c1cc(O)ccc1-c1noc2cc(O)ccc12
InChIKey: MFJANRSPIWJFGN-VIZOYTHASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 270.24, ALogP 2.71, HBA 6, HBD 3, PSA 99.08, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(COc2ccnc(N3CCN(C)CC3)n2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CDDGYMDTJDHYOE-NOZRDPDXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 580.73, ALogP 3.51, HBA 9, HBD 2, PSA 125.99, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CC(O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(C)=O)C3)CC1
InChIKey: UOANLNCCXWZSES-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cysteine protease cathepsin S
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 615.52, ALogP 3.25, HBA 7, HBD 1, PSA 74.07, QED 0.41
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
InChIKey: XRNHEFWKALUYJP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 482.42, ALogP 6.2, HBA 6, HBD 1, PSA 68, QED 0.31
Compound (SMILES): Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1
InChIKey: OHAQDYMEPKKRBF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.38, ALogP 5.01, HBA 6, HBD 1, PSA 68, QED 0.44
Compound (SMILES): FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIKey: OIPORLPSIAFDJE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.45, ALogP 5.39, HBA 8, HBD 1, PSA 86.46, QED 0.36
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(Cl)cccc3Cl)cn2c1C(=O)c1c(F)cccc1F
InChIKey: KYTXZKLSVMDSST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.24, ALogP 4.96, HBA 5, HBD 1, PSA 77.46, QED 0.45
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(=O)ccc5c4)CC3)c2c1
InChIKey: JYRQRDDPHJEJCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 426.52, ALogP 4.29, HBA 5, HBD 1, PSA 76.27, QED 0.37
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)cc1F
InChIKey: WXHHGKIGHYBHPQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 434.84, ALogP 5.53, HBA 6, HBD 1, PSA 68, QED 0.4
Compound (SMILES): N#Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: YRSCDRTXWYUNBB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal Hex-tagged DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 313.32, ALogP 2.8, HBA 7, HBD 1, PSA 91.79, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: RVBOIHXTZQGXRV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 by radioactive glutathione plate-binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 333.31, ALogP 2.84, HBA 8, HBD 1, PSA 111.14, QED 0.45
Compound (SMILES): OC(CN1CCN(c2ccccc2)CC1)Cn1nc(-c2ccccc2)c2c1CCNC2
InChIKey: QOTIJIIDTGKSQF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cysteine protease cathepsin S
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.56, ALogP 2.38, HBA 6, HBD 2, PSA 56.56, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2cccc(CCO)c2)c1
InChIKey: FFJWEZWZGHOELT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 339.44, ALogP 4.31, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): NCc1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: PBEUCXAIMMSKIW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 21177 nM (pChEMBL 4.670000076293945)
Descriptors: MW 324.42, ALogP 4.23, HBA 3, HBD 2, PSA 64.35, QED 0.88
Compound (SMILES): Oc1ccc(-c2noc3ccc(O)cc23)c(O)c1
InChIKey: WMGGLHGABYLPQX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.61
Compound (SMILES): NCc1ccc(F)c(C2CCN(C(=O)c3cc(C(=O)O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIKey: DXIKBSYTPKPXJG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates s-mephenytoin (2C19)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.56, ALogP 4.78, HBA 7, HBD 2, PSA 122.55, QED 0.39
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2ccc(F)cc2)c1
InChIKey: ANJQWPMAAXJPDQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 64.95 nM (pChEMBL 7.190000057220459)
Descriptors: MW 313.37, ALogP 4.91, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIKey: PHZQHCMEUDDSTI-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptor of rat brain
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 452.56, ALogP 4.29, HBA 4, HBD 3, PSA 95.24, QED 0.42
Compound (SMILES): Cc1cc(C)c(S(N)(=O)=O)c(C)c1-c1noc(C)c1-c1ccccc1
InChIKey: RIQHWGLHJKTWMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.45, ALogP 3.89, HBA 4, HBD 1, PSA 86.19, QED 0.77
Compound (SMILES): Cc1onc(-c2ccc(Cl)o2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JLBGFOFUSBJVEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.77, ALogP 3.21, HBA 5, HBD 1, PSA 99.33, QED 0.79
Compound (SMILES): NCc1ccc(F)c(C2CCN(C(=O)c3cccc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIKey: YFBRXKLPGVWRRC-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human mast cell tryptase beta
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 462.55, ALogP 5.08, HBA 6, HBD 1, PSA 85.25, QED 0.45
Compound (SMILES): CNc1nc(-n2cc(-c3nc4ccccc4o3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FSXCOMFDJBNLDD-XZHXJBAPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.44, ALogP 0.47, HBA 13, HBD 4, PSA 169.4, QED 0.29
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
InChIKey: QMRLWEAPWJVLLS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.47, ALogP 5.7, HBA 8, HBD 1, PSA 86.46, QED 0.34
Compound (SMILES): CCCNC(=O)c1cnn(-c2nc(NC)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QLELJUGAIBTYHI-VGWNDNRCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.44, ALogP -1.19, HBA 12, HBD 5, PSA 172.47, QED 0.31
Compound (SMILES): Clc1cc(Cl)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: KIJWMPSSOUHQTQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 357.2, ALogP 4.24, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: NMONVBAPWMEOIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.49, ALogP 4.18, HBA 3, HBD 1, PSA 46.06, QED 0.67
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1
InChIKey: HVDRFZFBSWKCCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.55, ALogP 4.51, HBA 4, HBD 1, PSA 55.29, QED 0.6
Compound (SMILES): CCCNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FQJZIIJRMRFRLT-BEBASYGKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 481.51, ALogP 1.12, HBA 12, HBD 4, PSA 152.6, QED 0.29
Compound (SMILES): COc1cccc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)c1
InChIKey: PFAAZWLEKZPBLT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): c1ccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)cc1
InChIKey: UTOOHPODUPHFBL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 364.41, ALogP 4.6, HBA 6, HBD 1, PSA 68, QED 0.5
Compound (SMILES): CCCN(CCC)c1c(Cl)c(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: XTUKDBHHGVEPLG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 414.99, ALogP 5.06, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): CC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: WWQXGQLOFZYFCK-FVBUKCAZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor expressed in Escherichia coli
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 300.44, ALogP 4.19, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: IZUMHFDUSAWWQU-UUSGWYPSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor expressed in Escherichia coli
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 342.52, ALogP 5.36, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): Oc1ccc(-c2noc3ccc(O)cc23)cc1
InChIKey: SSWFRICEKZJJHY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): Cc1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: IPAVFMUBTIUYBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.69, ALogP 4.56, HBA 3, HBD 0, PSA 39.17, QED 0.68
Compound (SMILES): COc1cc(OC)c(-c2noc(C)c2-c2ccccc2)c(OC)c1
InChIKey: GJFOCNRTTJWVLG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.36, ALogP 4.34, HBA 5, HBD 0, PSA 53.72, QED 0.7
Compound (SMILES): Cc1cc(-c2noc3cc(O)ccc23)ccc1O
InChIKey: OQEKDDUAVUDQDZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 241.25, ALogP 3.21, HBA 4, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CSc2ncc(-c3ccc(Cl)cc3)n2C)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: UYLMHSGBIKUUGT-GJZUVCINSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 611.21, ALogP 6.73, HBA 7, HBD 2, PSA 102.32, QED 0.15
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn12
InChIKey: VSXXJLQNCKYOBZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 394.57, ALogP 4.72, HBA 6, HBD 0, PSA 49.56, QED 0.58
Compound (SMILES): CCCCCOc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC)cc4)CC3)c2c1
InChIKey: WQLVHDHVUFPOBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.64, ALogP 5.89, HBA 4, HBD 1, PSA 40.73, QED 0.35
Compound (SMILES): CCCNc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OHYDAZXXQMGWMS-ICMYFROTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 465.51, ALogP 1.17, HBA 11, HBD 4, PSA 143.37, QED 0.3
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: WKITVSVNTNNVLF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 316.37, ALogP 3.55, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1c(F)cccc1Cl
InChIKey: BBACZASSMOBONU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 429.79, ALogP 4.45, HBA 5, HBD 1, PSA 77.46, QED 0.49
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCO5)CC3)c2c1
InChIKey: UMXKZXWFCNSZOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 418.54, ALogP 3.35, HBA 4, HBD 2, PSA 74.59, QED 0.58
Compound (SMILES): COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: PHMQSKGFSDGFMK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.47, ALogP 4.38, HBA 9, HBD 1, PSA 95.69, QED 0.42
Compound (SMILES): Clc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: SALHUFFLOPHDJC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.89, ALogP 5.02, HBA 8, HBD 1, PSA 86.46, QED 0.41
Compound (SMILES): CCN(Cc1ccc(Cl)cc1)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: WCDPCWZRDBSBJA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 449, ALogP 5.46, HBA 6, HBD 0, PSA 49.56, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: LSLAZVBENOYDBH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.46, ALogP 3.42, HBA 4, HBD 2, PSA 98.49, QED 0.86
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCNC1=O
InChIKey: HBBHNZHTEFSNGF-HUUCEWRRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by DPPI assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 355.48, ALogP 1.84, HBA 4, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O
InChIKey: NKJYIBRDRYQXFN-MOPGFXCFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by DPPI assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 426.56, ALogP 1.49, HBA 5, HBD 4, PSA 127.84, QED 0.2
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)C2C[C@@](O)(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](C(C)C[C@@H]3CC[C@@H](CC(=O)Nc4ccc(CCCC(=O)OC)cc4)C(OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: SFLMZABVVKLVDW-VAEOUCICSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibitory activity against macrophilin (FKBP-12)
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 1021.34
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)C2C[C@@](O)(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](C(C)C[C@@H]3CC[C@@H](CC(=O)Nc4ccc(CCCC(=O)O)cc4)C(OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: WQBUAHYPIRIKLH-CEZHGMQKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibitory activity against macrophilin (FKBP-12)
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1007.32
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: BCRRIHHZEFPOBR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 408.59, ALogP 5.19, HBA 6, HBD 0, PSA 49.56, QED 0.49
Compound (SMILES): CCOc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: HPWOVHXZFXEIOB-VGSWGCGISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-2 adrenergic receptor
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 499.66, ALogP 4.68, HBA 6, HBD 4, PSA 103.45, QED 0.24
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: BWNJWTTWUNWDDY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 436.55, ALogP 6.2, HBA 4, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): N#Cc1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1
InChIKey: MXKGLSUKUMBHHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.5, ALogP 5.07, HBA 4, HBD 1, PSA 59.2, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: XWSOEEKZADLHFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.96, ALogP 4.85, HBA 4, HBD 1, PSA 55.29, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OCc5ccccc5)cc34)CC2)cc1
InChIKey: MSSOSZCLQHFAJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 469.63, ALogP 5.9, HBA 4, HBD 1, PSA 40.73, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4cc(C)c(OC)c(C)c4)CC3)c2c1
InChIKey: WRIJSTMOEVEIIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.59, ALogP 4.95, HBA 4, HBD 1, PSA 40.73, QED 0.52
Compound (SMILES): Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: VCIUEFSUNSUNPA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 440.44, ALogP 4.51, HBA 8, HBD 1, PSA 86.46, QED 0.44
Compound (SMILES): Clc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: KFMDNTIUGNJKPB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.86, ALogP 5.25, HBA 6, HBD 1, PSA 68, QED 0.45
Compound (SMILES): Clc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: HAZSMOOIQWLRTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.96, ALogP 4.74, HBA 4, HBD 1, PSA 40.73, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1
InChIKey: JXHSVQARNSBQLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 388.52, ALogP 4.19, HBA 4, HBD 1, PSA 55.29, QED 0.62
Compound (SMILES): O=C(c1ccccc1)c1ccc(O)c(C(=O)c2ccccc2)c1O
InChIKey: KOKLAVMEUFYRKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine cyclooxygenase-1 (COX-1)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 318.33, ALogP 3.56, HBA 4, HBD 2, PSA 74.6, QED 0.72
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCOCC3)ncn2)s1
InChIKey: HODIQRXHYIDLNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 430.92, ALogP 3.73, HBA 8, HBD 2, PSA 92.27, QED 0.64
Compound (SMILES): Oc1ccc(-c2noc3cc(O)ccc23)c(O)c1
InChIKey: NBTXJDAHLMMIGY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.61
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCNC1=O
InChIKey: OGUGPIPQYDYEFE-IAGOWNOFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by DPPI assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 383.53, ALogP 2.62, HBA 4, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): CCCC(CCC)Nc1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: CNAHKPCQESLBPR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 394.57, ALogP 5.16, HBA 6, HBD 1, PSA 58.35, QED 0.57
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(N(C)C)nc3)c(C)nn12
InChIKey: QJEURMFEYXHROW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 366.51, ALogP 4.1, HBA 6, HBD 0, PSA 49.56, QED 0.63
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIKey: JYZZPZMZPZIKIU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 145.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 363.38, ALogP 5.79, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): O=C(CC1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: PNPNALAFJBTBHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 491.54, ALogP 5.88, HBA 5, HBD 2, PSA 79.79, QED 0.53
Compound (SMILES): Oc1ccc(C2CC(c3ccccc3O)=Nc3ccccc3S2)cc1
InChIKey: HYERRBRKDRGAKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 347.44, ALogP 5.46, HBA 4, HBD 2, PSA 52.82, QED 0.65
Compound (SMILES): Cc1[nH]c([C@@H]2CCCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIKey: MKNJLSBSRYKNIQ-SFTDATJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptor of rat brain
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 404.51, ALogP 3.71, HBA 4, HBD 3, PSA 95.24, QED 0.6
Compound (SMILES): Cc1cc(-c2noc3cc(O)ccc23)c(O)cc1O
InChIKey: CNFCFTUMPNRLBC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 257.25, ALogP 2.92, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): CCCc1cc(-c2noc3cc(O)ccc23)c(CC)cc1O
InChIKey: XSWVYGHDSDATRA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 297.35, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5[nH]c(C(N)=O)cc5c4)CC3)c2c1
InChIKey: FWBKATFCLSEGMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 440.55, ALogP 3.76, HBA 4, HBD 3, PSA 104.94, QED 0.38
Compound (SMILES): c1ccc2c(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1
InChIKey: DTDAFQBYHBDFSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.52, ALogP 4.08, HBA 4, HBD 1, PSA 40.73, QED 0.64
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1
InChIKey: GGTNSGOMXSGNLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A expressed in CHO cell membranes assessed as increase in [35S]-GTPgammaS binding after 30 mins by liquid scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.52, ALogP 4.3, HBA 4, HBD 2, PSA 78.5, QED 0.43
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc(C(F)(F)F)cc3)nn2n1
InChIKey: JLEUOCWABWBHQW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki > 31600 nM (pChEMBL 4.5)
Descriptors: MW 504.47, ALogP 5.7, HBA 8, HBD 1, PSA 86.46, QED 0.34
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: IGMVMVBDVWUCTC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.34, ALogP 3.96, HBA 7, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: CIPDKOWUWNPALY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 388.52, ALogP 4.19, HBA 4, HBD 1, PSA 55.29, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5nsnc5c4)CC3)c2c1
InChIKey: KCOLXAMZGORQBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.55, ALogP 4.19, HBA 6, HBD 1, PSA 71.84, QED 0.48
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2cccc(-c3ccccc3)c2)c1
InChIKey: YOLAGKHOMMBDQW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 371.48, ALogP 6.44, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: WATLMDUSELNTHD-IERDGZPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 529.64, ALogP 3.75, HBA 7, HBD 5, PSA 140.75, QED 0.19
Compound (SMILES): CCCN(Cc1ccc2ccccc2c1)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: KMEIEVDXLDQYLD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.64, ALogP 6.35, HBA 6, HBD 0, PSA 49.56, QED 0.27
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: ATOBZBFTPJRCNY-IERDGZPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 549.7, ALogP 3.62, HBA 8, HBD 4, PSA 137.59, QED 0.21
Compound (SMILES): NC(=O)c1ccc(-c2cccc(OC(=O)NC3CCCCC3)c2)cc1
InChIKey: OUVCBUVKUYRBHT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 5909 nM (pChEMBL 5.230000019073486)
Descriptors: MW 338.41, ALogP 3.87, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): COCC(Cc1ccccc1)Nc1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: JWBCFGCTAKNTSW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 444.58, ALogP 4.45, HBA 7, HBD 1, PSA 67.58, QED 0.43
Compound (SMILES): CCCN(c1ccccc1)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: POCSEWJXFBBHHG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 414.56, ALogP 5.33, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): Cc1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: PUEICCTUQWULMP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 61.75 nM (pChEMBL 7.210000038146973)
Descriptors: MW 309.41, ALogP 5.08, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(Br)c(-c2ccccc2)[nH]1
InChIKey: ZOOZSJDDSQWMQP-GOTSBHOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptor of rat brain
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 517.43, ALogP 4.74, HBA 4, HBD 3, PSA 95.24, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(COc2ccnc(N3CCN(c4ccccc4)CC3)n2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: RULLDNRLZCEIRU-OFSOJUDTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 642.8, ALogP 5.08, HBA 9, HBD 2, PSA 125.99, QED 0.22
Compound (SMILES): CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4ccc(Br)s4)c3)c[nH]c12
InChIKey: WYKXEIYTRGBZEI-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 598.57, ALogP 4.06, HBA 7, HBD 4, PSA 128.36, QED 0.2
Compound (SMILES): CSc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-MOPGFXCFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(N)=O)cc4)CC3)c2c1
InChIKey: VCIWMQRQRVRAAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 401.51, ALogP 3.28, HBA 4, HBD 2, PSA 89.15, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4C(N)=O)CC3)c2c1
InChIKey: PBHMSZAQUTYCEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): Cc1ccccc1C(=O)c1ccc2nc(N)c(C(=O)c3c(F)cccc3F)n2c1
InChIKey: UCLLQNWKNKYTQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 391.38, ALogP 3.97, HBA 5, HBD 1, PSA 77.46, QED 0.53
Compound (SMILES): Cc1cc(C(=O)c2cccc(Cl)c2Cl)ccc1OC(=O)c1ccccc1
InChIKey: UWSVSSGDNCREHW-UHFFFAOYSA-N
Target: Basic phospholipase A2 PLA-A (SINGLE PROTEIN), Trimeresurus flavoviridis
UniProt: P59264
Assay: In vitro inhibitory concentration against phospholipase A2 of Trimeresurus flavoviridis venom
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.25, ALogP 5.75, HBA 3, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)cnn2n1
InChIKey: NKTGKAVJSAUPCX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 360.38, ALogP 3.01, HBA 8, HBD 1, PSA 86.46, QED 0.6
Compound (SMILES): COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: BWBYKJFTJZIURF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 31600 nM (pChEMBL 4.5)
Descriptors: MW 462.44, ALogP 5.62, HBA 7, HBD 1, PSA 77.23, QED 0.37
Compound (SMILES): Cc1cc(NC(C)C(C)C)n2nc(C)c(-c3cnc(N(C)C)cc3C)c2n1
InChIKey: FZJJTUZXWPHQFO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.51, ALogP 4.24, HBA 6, HBD 1, PSA 58.35, QED 0.73
Compound (SMILES): CCN(Cc1ccc(Cl)c(Cl)c1)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: YZRJWKRUEGLHMO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 483.45, ALogP 6.12, HBA 6, HBD 0, PSA 49.56, QED 0.33
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2cccc(O)c2)c1
InChIKey: SKQXNLDWGVYRJJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 8.65 nM (pChEMBL 8.0600004196167)
Descriptors: MW 311.38, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2cccc(CO)c2)c1
InChIKey: CNUNNJIHZIBOQB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membranes
Measurement: IC50 = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 325.41, ALogP 4.27, HBA 3, HBD 2, PSA 58.56, QED 0.88