lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(-n2cc(-c3cccnc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AERVIDMZGBOLAP-PZGKNFOESA-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 424.42, ALogP -0.27, HBA 12, HBD 4, PSA 156.26, QED 0.34
Compound (SMILES): CCCO[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O
InChIKey: HEHQZRZFZLKBLW-DRGKHVIXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 261.25, ALogP 0.01, HBA 4, HBD 3, PSA 109.85, QED 0.64
Compound (SMILES): CCC(C)O[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O
InChIKey: YRFCKKFOICLDQH-RSTCCVEGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 6.68 nM (pChEMBL 8.180000305175781)
Descriptors: MW 275.28, ALogP 0.39, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccc2ccccc2c1)c1ccc2c(c1)CNC(CF)C2
InChIKey: HYQXVQXNLSTYDD-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.45, ALogP 3.62, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIKey: LFAGGDAZZKUVKO-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): N[C@]1(C(=O)O)[C@@H](OCc2ccc(Cl)c(Cl)c2)C[C@H]2[C@@H]1[C@]2(F)C(=O)O
InChIKey: LFAGGDAZZKUVKO-PCBAKXGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3C(F)(F)F)cn2c1C(=O)c1c(F)cccc1F
InChIKey: VIVMZQHQZFAZLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 445.35, ALogP 4.68, HBA 5, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4ccc([N+](=O)[O-])cc4)n3)cnn2n1
InChIKey: RBHCYWNSENRQLN-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.34, ALogP 2.85, HBA 9, HBD 1, PSA 120.37, QED 0.42
Compound (SMILES): Fc1cc(F)cc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)c1
InChIKey: XCJVRZAQFJYFSZ-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 400.39, ALogP 4.88, HBA 6, HBD 1, PSA 68, QED 0.47
Compound (SMILES): COc1ccccc1C(=O)c1ccc2nc(N)c(C(=O)c3c(F)cccc3F)n2c1
InChIKey: APPNGZTWXMXGRZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 407.38, ALogP 3.67, HBA 6, HBD 1, PSA 86.69, QED 0.51
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4cc(OC)c(OC)c(OC)c4)CC3)c2c1
InChIKey: CGBJTVRUDYBOKU-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 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 453.58, ALogP 4.35, HBA 6, HBD 1, PSA 59.19, QED 0.46
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccccn2)s1
InChIKey: XKKXPFCQILQKNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 344.83, ALogP 4.5, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1cc(F)cc(F)c1)[C@]2(F)C(=O)O
InChIKey: QBGANADCEQEROB-ZNLHFFCSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 345.27, ALogP 1.07, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): O=S(=O)(NC1CCc2ccccc2C1)c1ccc2c(c1)CNC(CF)C2
InChIKey: SNXPPNROWQROND-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 374.48, ALogP 2.51, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Cc1cc(C)nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1
InChIKey: KCRFJJGXYWWZQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.88, ALogP 5.11, HBA 5, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OCC(=O)O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: VYJUQLZGTWSUBI-PHWTYJQASA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibitory concentration against human DNA polymerase alpha incubated with 0.05 units
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.74, ALogP 7.91, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(N)cc2O)cc1
InChIKey: IRUQUDYGEDZCLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.46, ALogP 3.68, HBA 4, HBD 2, PSA 83.63, QED 0.67
Compound (SMILES): Cc1nn(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1nsc(Nc2ccccc2)n1
InChIKey: MMEREBMEEJFGDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 533.48, ALogP 5.73, HBA 8, HBD 1, PSA 89.77, QED 0.33
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2cccc(F)c2)c1
InChIKey: MCNDXCUHXOOQMA-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 = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 313.37, ALogP 4.91, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1
InChIKey: UUNVLVIBWMJAMY-REWPJTCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptor of rat brain
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 412.49, ALogP 3.46, HBA 4, HBD 3, PSA 95.24, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OC5CCCC5)cc34)CC2)cc1
InChIKey: GOHAIWYNEPLTLZ-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.62, ALogP 5.64, HBA 4, HBD 1, PSA 40.73, QED 0.43
Compound (SMILES): FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1
InChIKey: SKDKJZGYHPUDLM-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 534.85, ALogP 7.29, HBA 6, HBD 1, PSA 68, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3ccc(C(F)(F)F)cc3)nn2n1
InChIKey: SYZWMFMFXHAARO-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 446.44, ALogP 5.92, HBA 6, HBD 1, PSA 68, QED 0.37
Compound (SMILES): Fc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: OHRNLIWSDINQNJ-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 409.51, ALogP 4.22, HBA 4, HBD 1, PSA 40.73, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)cc4)CC3)c2c1
InChIKey: CSGIPYRFITVHEP-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.49, ALogP 3.89, HBA 4, HBD 2, PSA 66.29, QED 0.64
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cn2c1C(=O)c1c(F)cccc1F
InChIKey: FZIXLWQFVIFLAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 1927 nM (pChEMBL 5.710000038146973)
Descriptors: MW 377.35, ALogP 3.66, HBA 5, HBD 1, PSA 77.46, QED 0.55
Compound (SMILES): COc1ccc(-c2cnn(-c3nc(NCc4cccc(I)c4)c4ncn(C5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: LHHKPNOHZCRPQI-CUVLRLMBSA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 655.45, ALogP 2.52, HBA 12, HBD 4, PSA 152.6, QED 0.18
Compound (SMILES): Cc1cc(C2(c3cc(C)c(O)c(C)c3)CCCCC2)cc(C)c1O
InChIKey: BWCAVNWKMVHLFW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.46, ALogP 5.58, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCC(=O)N(C)C)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: IZAYFWKVBBNBFP-JPYJTQIMSA-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 556.71, ALogP 3.75, HBA 7, HBD 4, PSA 123.76, QED 0.21
Compound (SMILES): CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)C
InChIKey: BLJKLFWRIJTRKB-BHQPJMTKSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Binding affinity towards tubulin
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 501.71, ALogP 4.08, HBA 5, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): CCCCCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: FPFITAPEARIFHY-NBSQGIEASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor expressed in Escherichia coli
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 384.6, ALogP 6.53, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CCCN(Cc1ccccc1)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: PFUUOOOSLMHWRW-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 428.58, ALogP 5.2, HBA 6, HBD 0, PSA 49.56, QED 0.4
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: PJNNLGWPDLDWCS-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 = 1587 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.38, ALogP 5.79, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1ccc(-c2cccc(OC(=O)NC3CCCCC3)c2)cc1
InChIKey: XVWCTBVDACESSX-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 = 155.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 309.41, ALogP 5.08, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCC(COC)Nc1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: VBTQWXMQOWUBAX-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 382.51, ALogP 3.62, HBA 7, HBD 1, PSA 67.58, QED 0.67
Compound (SMILES): O=C(NC(=O)c1ccc(-c2cccc(OC(=O)NC3CCCCC3)c2)cc1)NC1CCCCC1
InChIKey: YTTVLIZXLBALKC-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 = 3017 nM (pChEMBL 5.519999980926514)
Descriptors: MW 463.58, ALogP 5.55, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): COc1cc(OC)c(-c2noc(C)c2-c2ccc(S(N)(=O)=O)cc2)c(OC)c1Cl
InChIKey: OKVSZPCDCYQPHN-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 438.89, ALogP 3.64, HBA 7, HBD 1, PSA 113.88, QED 0.62
Compound (SMILES): Oc1ccc2c(-c3cc(Br)c(O)cc3O)noc2c1
InChIKey: LZACPHWPRDKUPK-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 322.11, ALogP 3.37, HBA 5, HBD 3, PSA 86.72, QED 0.64
Compound (SMILES): Oc1ccc2c(-c3cc(Cl)c(O)cc3O)noc2c1
InChIKey: WVZXXBYXJNDMGS-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 277.66, ALogP 3.27, HBA 5, HBD 3, PSA 86.72, QED 0.64
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2cccc(Oc3ccccc3)c2)c1
InChIKey: FTNYDWNSYFTLNZ-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 387.48, ALogP 6.57, HBA 3, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): Cc1[nH]c([C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIKey: WTLPGZMNWBXIHT-PMACEKPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptor of rat brain
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 390.49, ALogP 3.32, HBA 4, HBD 3, PSA 95.24, QED 0.62
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3Cl)cn2c1C(=O)c1c(F)cccc1F
InChIKey: GLZATFDWZHAPRP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.79, ALogP 4.45, HBA 5, HBD 1, PSA 77.46, QED 0.49
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CC(C(N)=O)O5)CC3)c2c1
InChIKey: URVHPPHCKCBHLS-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 443.55, ALogP 2.97, HBA 5, HBD 2, PSA 98.38, QED 0.55
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O[Si](C)(C)C(C)(C)C)cc4)CC3)c2c1
InChIKey: DHDVEADFTXAWRR-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 493.77
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C#N)cc5c4)CC3)c2c1
InChIKey: GMSXHDFLWANNPI-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 423.52, ALogP 4.8, HBA 5, HBD 1, PSA 82.99, QED 0.45
Compound (SMILES): CNc1nc(-n2cc(C(=O)NCc3ccc(Cl)cc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NVYOVCWFMVMAKW-BROWDQIMSA-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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.93, ALogP 0.25, HBA 12, HBD 5, PSA 172.47, QED 0.23
Compound (SMILES): Oc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: FEQLPEIKSCUTRT-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 372.31, ALogP 3.65, HBA 7, HBD 2, PSA 88.23, QED 0.57
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(C)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: ZANNOGKZSUYAAD-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 400.36, ALogP 4.27, HBA 7, HBD 1, PSA 77.23, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCO5)CC3)c2c1
InChIKey: QIXJCHBQCPESEZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 400.53, ALogP 4.12, HBA 4, HBD 1, PSA 55.29, QED 0.63
Compound (SMILES): CCCN(CCC)c1c(Br)c(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: AYRYJGVEJDAPTP-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.44, ALogP 5.17, HBA 6, HBD 0, PSA 49.56, QED 0.49
Compound (SMILES): CCCCCCCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: QPIUHLBKRNGNER-UYNVQHERSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor expressed in Escherichia coli
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 412.66, ALogP 7.31, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): CC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: NMJHENRBGRMGLB-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 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 337.42, ALogP 4.98, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1c(O)ccc2c1oc1ccccc12
InChIKey: WCGNMNYNGJPZID-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 214.22, ALogP 3.3, HBA 3, HBD 1, PSA 42.6, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1O)c1ccccc1Cl
InChIKey: CREJOROTWXBIHJ-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 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 247.68, ALogP 3.3, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccccc1
InChIKey: ZXIRUKJWLADSJS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 235.29, ALogP 4.32, HBA 2, HBD 0, PSA 26.03, QED 0.66
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1ccccc1
InChIKey: MEWPEMCLAQRYBC-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 443.55, ALogP 2.57, HBA 4, HBD 3, PSA 95.66, QED 0.52
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@@H](N)CC)n1
InChIKey: AMQJNDVOPACRBM-HOCLYGCPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptor of rat brain
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 312.42, ALogP 2.73, HBA 3, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): CCCCN(Cc1ccccc1)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: CKKGEKVEVWVHDN-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 442.61, ALogP 5.59, HBA 6, HBD 0, PSA 49.56, QED 0.36
Compound (SMILES): O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChIKey: SCEVFJUWLLRELN-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 348.41, ALogP 2.03, HBA 5, HBD 4, PSA 89.91, QED 0.68
Compound (SMILES): Cc1cc(O)ccc1-c1noc2cc(O)ccc12
InChIKey: YDXZMUYZJVNAOG-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 241.25, ALogP 3.21, HBA 4, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): CCCc1cc(O)ccc1-c1noc2cc(O)ccc12
InChIKey: AYOBFLPNDIGWDB-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 269.3, ALogP 3.86, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cc1cc(C)c(S(N)(=O)=O)c(C)c1-c1noc(C)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FCOHFFXUGBMETP-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 435.53, ALogP 2.54, HBA 6, HBD 2, PSA 146.35, QED 0.64
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3cc(C(N)=O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIKey: LPBADDHUZIZZHC-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human mast cell tryptase beta
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 487.59, ALogP 4.04, HBA 7, HBD 2, PSA 128.34, QED 0.42
Compound (SMILES): CCCc1cc(-c2noc3cc(O)ccc23)c(CCC)cc1O
InChIKey: DCCRIEGRCJIZOG-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 311.38, ALogP 4.81, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cc(F)c(C#N)c(F)c4)CC3)c2c1
InChIKey: YYTDBPXQJHNOKZ-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.48, ALogP 4.33, HBA 4, HBD 1, PSA 69.85, QED 0.6
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5sc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: MVZZXNPQYQCSTB-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 457.6, ALogP 4.5, HBA 5, HBD 2, PSA 89.15, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OC(C)=O)cc34)CC2)cc1
InChIKey: SPDSMYRGVAEZCP-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 421.54, ALogP 4.25, HBA 5, HBD 1, PSA 57.8, QED 0.33
Compound (SMILES): COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: PEMHCZSZBZRPLA-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 394.44, ALogP 4.61, HBA 7, HBD 1, PSA 77.23, QED 0.47
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=S)c1c(F)cccc1F
InChIKey: HARCNHPDYDKMHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.4, ALogP 4.47, HBA 5, HBD 1, PSA 60.39, QED 0.3
Compound (SMILES): Nc1nc2ccc(/C(=C/c3nn[nH]n3)c3c(F)cccc3F)cn2c1C(=O)c1c(F)cccc1F
InChIKey: SWIJDJBVBQCVKN-XFXZXTDPSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 1691 nM (pChEMBL 5.769999980926514)
Descriptors: MW 479.4, ALogP 3.81, HBA 7, HBD 2, PSA 114.85, QED 0.29
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1
InChIKey: ZOTMPHLOFULIPB-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 432.57, ALogP 3.74, HBA 4, HBD 2, PSA 74.59, QED 0.56
Compound (SMILES): O=Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: QJAPFMHRCXYIEW-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 419.53, ALogP 3.9, HBA 5, HBD 1, PSA 57.8, QED 0.47
Compound (SMILES): Cc1ccccc1N1CCN(CC(O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(N)=O)C3)CC1
InChIKey: WNGWMWWYOSHKHO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cysteine protease cathepsin S
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 600.51, ALogP 3.08, HBA 6, HBD 2, PSA 90.86, QED 0.43
Compound (SMILES): Cc1c(/N=C/c2ccccc2O)cc2c(c1N)C(C)(C)CC2(C)C
InChIKey: RDULWXCBBSHYJV-FOKLQQMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.45, ALogP 4.99, HBA 3, HBD 2, PSA 58.61, QED 0.6
Compound (SMILES): N#Cc1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: BHKJAKZSMWTXMT-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 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 320.39, ALogP 4.65, HBA 3, HBD 1, PSA 62.12, QED 0.9
Compound (SMILES): Oc1ccc(-c2noc3ccccc23)c(O)c1
InChIKey: JTGLWGSJTQMWBD-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 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCNC1=O
InChIKey: WVDGLBQQBAIIHB-QZTJIDSGSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by DPPI assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 397.56, ALogP 3.01, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): Oc1ccc2c(-c3ccc(O)c(Cl)c3)noc2c1
InChIKey: XICYWCSTOINCBZ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 261.66, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): N#Cc1cc(O)ccc1-c1noc2cc(O)ccc12
InChIKey: UYWKBSCMVNKPTK-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 252.23, ALogP 2.78, HBA 5, HBD 2, PSA 90.28, QED 0.69
Compound (SMILES): CC(Cc1ccc(O)cc1)C1CCC(C)C(c2ccc(O)cc2)C1
InChIKey: FOCBRSKUUQCFGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 324.46, ALogP 5.5, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CC(C)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: GSSWFUNMAVJYOH-JPYJTQIMSA-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 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.69, ALogP 5.07, HBA 6, HBD 4, PSA 103.45, QED 0.22
Compound (SMILES): CCN(Cc1ccccc1C)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: JJZVSSNHWVZBEO-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 428.58, ALogP 5.12, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): FC(F)(F)c1cc(Nc2nccc(-c3cnn4ncccc34)n2)ccc1Cl
InChIKey: FGECJLIFPRCLCB-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 390.76, ALogP 4.6, HBA 6, HBD 1, PSA 68, QED 0.55
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1ccccc1
InChIKey: WUGJIPFLBOATGL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 377.35, ALogP 3.66, HBA 5, HBD 1, PSA 77.46, QED 0.55
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC)cc4)CC3)c2c1
InChIKey: LIPBRTUWGKEQNE-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.54, ALogP 4.11, HBA 5, HBD 1, PSA 57.8, QED 0.44
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: ZGRIICNJMQCNJE-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 407.51, ALogP 3.79, HBA 5, HBD 2, PSA 60.96, QED 0.61
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3ccc(F)cc3)nn2n1
InChIKey: QKEWQKWUSAUMEH-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 396.43, ALogP 5.04, HBA 6, HBD 1, PSA 68, QED 0.46
Compound (SMILES): CCc1nc(Nc2ccc(Cl)cc2Cl)c(C(N)=O)n1C(CC)CC
InChIKey: GCUDGCYQMVYOIG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Inhibition of [125I]- Ovine CRF binding to rat frontal cortex corticotropin releasing factor 1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.3, ALogP 4.96, HBA 4, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: LIYXXFOSHNQSRD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta expressed in Escherichia coli or baculovirus-infected insect cells using ATP as substrate by fluorescence polarization assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 288.31, ALogP 2.93, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIKey: FAKUMASWBXILCF-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 376.48, ALogP 4.32, HBA 3, HBD 1, PSA 46.06, QED 0.65
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C#N)c(C#N)c4)CC3)c2c1
InChIKey: VYTXYADVWWRQGH-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 408.51, ALogP 3.93, HBA 5, HBD 1, PSA 93.64, QED 0.62
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OCC(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: VHSCWUOENVSGKM-QCGFFWLZSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibitory concentration against human DNA polymerase alpha incubated with 0.05 units
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.7, ALogP 7.5, HBA 2, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)C3CC[C@@]21C
InChIKey: UWFYSQMTEOIJJG-JMDRYLRSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor expressed in Escherichia coli
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CN(C)c1ccc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1
InChIKey: JLQIGMKUPIXLLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 363.37, ALogP 3.75, HBA 6, HBD 3, PSA 94.14, QED 0.37
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCCCCNC1=O
InChIKey: RANUWAUPDVMUKD-NHCUHLMSSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by DPPI assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 439.64, ALogP 4.18, HBA 4, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): CC(C)S(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: YSWZMAWNVCMFHO-JPYJTQIMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 577.75, ALogP 4.4, HBA 8, HBD 4, PSA 137.59, QED 0.18
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O
InChIKey: GXQYQFOZGUYSTC-HZPDHXFCSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by DPPI assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.51, ALogP 2.23, HBA 4, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CC(O)Cn2nc(-c3ccc(Cl)cc3)c3c2CCN(C(C)=O)C3)CC1
InChIKey: OLGPTESPJQDMGI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human cysteine protease cathepsin S
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 524.07, ALogP 3.3, HBA 7, HBD 1, PSA 74.07, QED 0.51
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)cnn12
InChIKey: YUSMUHCLTFNPGE-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(OC)c1
InChIKey: XSJMSGALWUODPK-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: PHJRPJMEZGTTKC-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 454.33, ALogP 4.98, HBA 7, HBD 1, PSA 77.23, QED 0.44
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: SGEGOXDYSFKCPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK293 cells membranes incubated for 30 mins by microbeta scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4C(N)=O)CC3)c2c1
InChIKey: FQMVBOXQWIUSJR-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 401.51, ALogP 3.28, HBA 4, HBD 2, PSA 89.15, QED 0.59
Compound (SMILES): CNc1nc(-n2cc(-c3ccc(Cl)cc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YOMQVZJICIFAEN-XAUNWSGPSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 457.88, ALogP 0.99, HBA 11, HBD 4, PSA 143.37, QED 0.34
Compound (SMILES): CN(c1ccccc1)c1nccc(-c2cnn3ncccc23)n1
InChIKey: XYEFJKRTJUALOK-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 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 302.34, ALogP 2.95, HBA 6, HBD 0, PSA 59.21, QED 0.58
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCc4cccc(I)c4)nc(-n4cc(-c5nccc6ccccc56)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: FIQBKQNBKDSJOA-PSNVSEBLSA-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 676.48, ALogP 3.06, HBA 12, HBD 4, PSA 156.26, QED 0.19
Compound (SMILES): CCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: WNKSRDBBYKDORB-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.36, ALogP 4.35, HBA 7, HBD 1, PSA 77.23, QED 0.54
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nsnc45)CC3)c2c1
InChIKey: WNFZGOUONAMKNP-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 416.55, ALogP 4.19, HBA 6, HBD 1, PSA 71.84, QED 0.48
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2cccc(Cc3ccccc3)c2)c1
InChIKey: ZEXUNDKOGMQQQJ-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 = 1857 nM (pChEMBL 5.730000019073486)
Descriptors: MW 385.51, ALogP 6.37, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): CCCc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1C
InChIKey: SWRXASXLGINNHP-GMAHTHKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptor of rat brain
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 418.54, ALogP 3.57, HBA 4, HBD 3, PSA 95.24, QED 0.57
Compound (SMILES): CC(C)C(C/C=C1\C(=O)OC(CO)(COC(=O)C(C)(C)C)C1(C)C)C(C)C
InChIKey: KJZLQHREPYKCJR-GZTJUZNOSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity for isolated C1b domain of protein kinase C-delta
Measurement: Ki = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 382.54, ALogP 4.13, HBA 5, HBD 1, PSA 72.83, QED 0.53
Compound (SMILES): CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIKey: YNJHSSRWLNKKML-ZHHKINOHSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Binding affinity towards tubulin
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.67, ALogP 3.68, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCCN)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: SHMZYLNMPWDEBQ-VGSWGCGISA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 514.67, ALogP 3.62, HBA 7, HBD 5, PSA 129.47, QED 0.2
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: FZRYNHVKHWRPAV-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: ROFVXGGUISEHAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.41, ALogP 3.87, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): Fc1ccc(N(Cc2ccc3c(c2)OCO3)C(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: PJQUGBXJLUQYRX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.44, ALogP 5.98, HBA 3, HBD 1, PSA 33.73, QED 0.39
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(C)nc3)c(C)nn12
InChIKey: CJUMKBYLDDALRW-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 337.47, ALogP 4.34, HBA 5, HBD 0, PSA 46.32, QED 0.67
Compound (SMILES): CCN(Cc1ccc(C)cc1)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
InChIKey: MTPKCVBUMRAXKG-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 428.58, ALogP 5.12, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: WBNBKUXDNWEDOY-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 382.4, ALogP 4.74, HBA 6, HBD 1, PSA 68, QED 0.49