lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1[nH]c(C(=O)O)c(-c2ccc(O)c(O)c2)c1-c1ccc(O)c(O)c1
InChIKey: TZRKGDSGYYJERQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 371.3, ALogP 2.57, HBA 6, HBD 7, PSA 171.31, QED 0.34
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)C1CCC2[C@]1(C)CO1
InChIKey: RUTUFQZITDCWGJ-RJTNGYIFSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.51, ALogP 4.72, HBA 2, HBD 1, PSA 32.76, QED 0.56
Compound (SMILES): CCCC1(CCc2ccccc2)C=c2oc(=O)c(C(CC)c3ccccc3)c(O)c2=CC1
InChIKey: CJXXEMIEEYSUCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.57, ALogP 5.27, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): Cc1nc(NCc2ccc(C(F)(F)F)cc2)nc(Nc2c(C)cccc2C)n1
InChIKey: AXDQIHAWGDHZFC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.41, ALogP 5.17, HBA 5, HBD 2, PSA 62.73, QED 0.63
Compound (SMILES): CCN(Cc1ccccc1)c1nc(C)nc(Nc2c(C)cccc2C)n1
InChIKey: CIEUSDAXGNYDKU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.47, ALogP 4.57, HBA 5, HBD 1, PSA 53.94, QED 0.71
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(C)cccc2C)n1
InChIKey: ATMBQVWNGYMYOK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.46, ALogP 4.17, HBA 5, HBD 1, PSA 53.94, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DDNQOBKWMRXUIA-IRGGMKSGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for SH2 domain of src in Sf9 insect cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 743.82, ALogP 1.19, HBA 9, HBD 7, PSA 240.77, QED 0.1
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1CCCNC1
InChIKey: SZMRJYQXIMNTTB-JYFHCDHNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 541.14, ALogP 3.85, HBA 6, HBD 2, PSA 92.15, QED 0.53
Compound (SMILES): O=C1OC(=O)C(c2ccc(O)c(O)c2)=C1c1ccc(O)c(O)c1
InChIKey: ZMBVJKLUDSNPCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 314.25, ALogP 1.5, HBA 7, HBD 4, PSA 124.29, QED 0.38
Compound (SMILES): O=C(c1ccc2nccnc2c1)N1CCCCC1
InChIKey: ANDGGVOPIJEHOF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 241.29, ALogP 2.26, HBA 3, HBD 0, PSA 46.09, QED 0.77
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(N)cc2)cc1
InChIKey: GMWRZJCTZHAMDY-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 332.47, ALogP 3.37, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): CC(C)S(=O)(=O)NCC(Cc1ccccc1)c1ccc(C(C)(C)C)cc1
InChIKey: LPTJQBVVSCHMJH-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.56, ALogP 4.64, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(CC)cccc2CC)n1
InChIKey: JEMRURDVDSLQHS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.51, ALogP 4.67, HBA 5, HBD 1, PSA 53.94, QED 0.71
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2ccc(C)cc2C)n1
InChIKey: QQMCKDZJCQAODG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.46, ALogP 4.17, HBA 5, HBD 1, PSA 53.94, QED 0.83
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2ccc(OC)cc2OC)n1
InChIKey: WOZVVZMRGWUCLL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.46, ALogP 3.57, HBA 7, HBD 1, PSA 72.4, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)NCC(CCc1ccccc1)c1ccc(C(C)(C)C)cc1
InChIKey: OFTQWYCCIXODJR-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.59, ALogP 5.03, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(C(C)(C)C)cc1
InChIKey: YPSUBUAVZINKBB-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 297.46, ALogP 3.42, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc(N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)o1
InChIKey: JXHDGPYWPSSDBF-GVHXONKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The compound was tested for binding affinity towards rat Opioid receptor mu 1 by displacing [3H]DAMGO.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 785.86, ALogP -0.07, HBA 13, HBD 9, PSA 288.36, QED 0.06
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nc(N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)no1
InChIKey: VZYLLTLVHIYUFQ-GVHXONKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The compound was tested for binding affinity towards rat Opioid receptor mu 1 by displacing [3H]DAMGO.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 785.86, ALogP -0.07, HBA 13, HBD 9, PSA 288.36, QED 0.06
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)o1
InChIKey: WKTYNOYIZIHAIV-VWGYHWLBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The compound was tested for binding affinity towards rat Opioid receptor mu 1 by displacing [3H]DAMGO.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 799.89, ALogP -0.39, HBA 13, HBD 9, PSA 288.36, QED 0.06
Compound (SMILES): O=C1NC(=O)C(c2ccc(O)c(O)c2)=C1c1ccc(O)c(O)c1
InChIKey: FIQIUQXSGNPKOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 313.26, ALogP 1.08, HBA 6, HBD 5, PSA 127.09, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1Br)Oc1ccccc1-3
InChIKey: SCEKQQXRGFNJTE-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.37, ALogP 7.61, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIKey: JAFAHOKDGKCLNO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(C)cc1)Oc1ccccc1-3
InChIKey: LIIUVDJGHOAMSK-IWIPYMOSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 7.16, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1n[nH]c(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)n1
InChIKey: DPOWJPPTNVAPOR-VWGYHWLBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The compound was tested for binding affinity towards rat Opioid receptor mu 1 by displacing [3H]DAMGO.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 798.9, ALogP -0.66, HBA 12, HBD 10, PSA 291.01, QED 0.06
Compound (SMILES): C[C@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-ORPLUIKVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): C[C@@H](C=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: XVPJEGGIGJLDQK-LYRYHICISA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.5, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Nc1nc(O)c2nc(CNc3ccc(C(=O)NC(Cc4c[nH]cn4)C(=O)O)cc3)cnc2n1
InChIKey: FKVRTWTUJJKJFM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: compound was evaluated for the inhibitory activity against Dihydrofolate reductase in permeabilised L1210 cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.43, ALogP 0.47, HBA 10, HBD 6, PSA 204.92, QED 0.22
Compound (SMILES): CC(CNS(=O)(=O)Cc1ccccc1)c1ccc(-c2ccccc2F)cc1
InChIKey: DMZPTGDMAOFQCJ-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.49, ALogP 4.72, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3
InChIKey: ZEZOALAOUQCQQW-HAHDFKILSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 365.48, ALogP 6.85, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): CN(C=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: SBYCBHGICFOMGP-AYSFWYFTSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.48, ALogP 3.98, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): C/C(C#N)=C1/CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: DVNPKQWDHKESQF-UEWFXCHRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 323.48, ALogP 5.36, HBA 2, HBD 0, PSA 40.86, QED 0.56
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1F)Oc1ccccc1-3
InChIKey: WTHAQTMDPYYIEC-XKZIYDEJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC(=O)C1=CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: YLFRRPUBVUAHSR-IQJXLZMJSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 314.47, ALogP 4.44, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@@H](O)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: QAAQQTDJEXMIMF-FWRAHLBOSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 318.5, ALogP 4.31, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C[C@@H](C#N)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: PLXBBKZSBILMTD-LYRYHICISA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.5, ALogP 5.29, HBA 2, HBD 0, PSA 40.86, QED 0.66
Compound (SMILES): CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2
InChIKey: AUGQEEXBDZWUJY-NMAPUUFXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 366.41, ALogP 1.12, HBA 7, HBD 1, PSA 94.59, QED 0.45
Compound (SMILES): CC(=O)NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: MFSVKNACCTUIEJ-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 543.11, ALogP 3.37, HBA 6, HBD 2, PSA 109.22, QED 0.48
Compound (SMILES): O=C(C[C@@H]1CCCN1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: KSRYMSVYVHDTHG-IZZNHLLZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 541.14, ALogP 3.99, HBA 6, HBD 2, PSA 92.15, QED 0.5
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccco3)cc2n1
InChIKey: USIKRIRUWWWZTM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 282.35, ALogP 3.52, HBA 4, HBD 1, PSA 57.95, QED 0.78
Compound (SMILES): CCCC(CNS(=O)(=O)C(C)C)c1ccc(C(C)(C)C)cc1
InChIKey: PLFJLRCHPAGOKH-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.52, ALogP 4.2, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1c(F)cccc1F)Oc1ccccc1-3
InChIKey: REAASUOBXJQINY-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): COc1cccc(/C=C2\Oc3ccccc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)c1
InChIKey: GWLDFNWDVYCDFE-IWIPYMOSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 6.86, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): O=C(O)/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: WIGNVYQMAXKHTQ-OWOJBTEDSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 5.79 nM (pChEMBL 8.239999771118164)
Descriptors: MW 225.16, ALogP 1.1, HBA 5, HBD 3, PSA 120.9, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)NCCc1ccccc1)C(C)C
InChIKey: FDTYPVJUZDXPBM-DKLXNKCPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for SH2 domain of src in Sf9 insect cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 576.59, ALogP 1.21, HBA 6, HBD 6, PSA 183.16, QED 0.18
Compound (SMILES): Cc1cc2[nH]c(C)nc(N3CCCCC3)c-2n1
InChIKey: VLCFLKZFUAVLPR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 230.31, ALogP 2.52, HBA 3, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3cccs3)cc2n1
InChIKey: OHXCLJJSWVYGBV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.42, ALogP 3.99, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): Fc1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: GXKBHNBKDZPNIG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 263.36, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(CCCN1CCC(C(=O)Cc2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: YRVVMHBYSCLKFD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.45, ALogP 4.45, HBA 3, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4ccccc4OC)CC3)nc(N)c2cc1OC
InChIKey: LPHYFVMMGUVREO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: The binding affinity towards Alpha-1A adrenergic receptor in the COS cell line.
Measurement: Ki = 18.95 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.5, ALogP 1.97, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(N(C)c2c(Cl)cc(Cl)cc2Cl)c1C
InChIKey: QNGYAHPJWIACBK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human Corticotropin releasing factor receptor 1 tested at 6-12 doses
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 427.81, ALogP 6.45, HBA 4, HBD 0, PSA 32.26, QED 0.51
Compound (SMILES): Fc1ccc(COCC2CCN(CCc3ccccc3)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: HIFJCNBECWLLBH-BTJKTKAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 327.44, ALogP 4.3, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1cc2nc(N3CCN(c4ccco4)CC3)nc(N)c2cc1OC
InChIKey: WESSELXZMWZPLT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: The binding affinity towards Alpha-1A adrenergic receptor in the COS cell line.
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 355.4, ALogP 2.15, HBA 8, HBD 1, PSA 89.88, QED 0.76
Compound (SMILES): CSc1ccc(C(O)CC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KTYAFUISADDFOQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 341.52, ALogP 4.74, HBA 3, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Clc1cc2c(cc1Cl)Oc1cc(Br)c(Br)cc1O2
InChIKey: SBSJXPIUKNBZND-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 410.88, ALogP 6.42, HBA 2, HBD 0, PSA 18.46, QED 0.43
Compound (SMILES): CCC(=O)Oc1cccc([N+](C)(C)C)c1
InChIKey: LWTBLXRZFDITBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 208.28, ALogP 2.2, HBA 2, HBD 0, PSA 26.3, QED 0.43
Compound (SMILES): CC(=O)Oc1ccc(C)c([N+](C)(C)C)c1
InChIKey: CKKVAQWWMPPXLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 208.28, ALogP 2.12, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CC(CNS(=O)(=O)N(C)C)c1ccc(-c2ccccc2F)cc1
InChIKey: GHHSSUNFBLGVJP-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.43, ALogP 2.99, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCCCS(=O)(=O)NCC(C)c1ccc(-c2ccccc2F)cc1
InChIKey: CVDWIPBTNXEZHS-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.47, ALogP 4.32, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): CC(CNS(C)(=O)=O)c1ccc(-c2ccccc2F)cc1
InChIKey: UEECDYGKPOBENA-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 307.39, ALogP 3.15, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: LXQBMPWGJWJKRK-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 399.92, ALogP 7.5, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): O=C(Cc1ccc(F)cc1)CC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: AKDUBQMSZOFGBK-BTJKTKAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 325.43, ALogP 4.24, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: LBTGMWREZZLOAH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 245.37, ALogP 3.19, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O.O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O
InChIKey: MEFLEUFNMOAVAR-FJOGWHKWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 311.4, ALogP 4.31, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CN1C(=O)c2c(nn(C)c2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: CXGWFTLCSUOWTG-KGLIPLIRSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of Phosphodiesterase 3 from bovine heart
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 335.41, ALogP 2.19, HBA 5, HBD 0, PSA 53.73, QED 0.85
Compound (SMILES): Brc1ccc2c(c1)Oc1ccccc1O2
InChIKey: GSUCEGNAROQSGU-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 263.09, ALogP 4.35, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1
InChIKey: ZAEXMNKDGJNLTA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.61, ALogP 5.33, HBA 1, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): CCC(=O)Oc1ccc(C)c([N+](C)(C)C)c1
InChIKey: CZVATJJPBCSTOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 222.31, ALogP 2.51, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: HFMGOZRRGHHPQV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 301.47, ALogP 4.48, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): C[C@@H]1C[C@@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-RCZCSUKSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]DOI as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: ODPFJGAPNOUPLH-CQJMVLFOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 619.76, ALogP 0.62, HBA 8, HBD 6, PSA 206.02, QED 0.08
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RVTGSJHDHAUAAQ-UFYCRDLUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHS-R1a (unknown origin)
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 521.62, ALogP -0.98, HBA 8, HBD 6, PSA 202.94, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1n[nH]c(N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)n1
InChIKey: XILSDICFUGMUKL-GVHXONKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The compound was tested for binding affinity towards rat Opioid receptor mu 1 by displacing [3H]DAMGO.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 784.88, ALogP -0.33, HBA 12, HBD 10, PSA 291.01, QED 0.06
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(C)c1)Oc1ccccc1-3
InChIKey: UEBROVUAEMVCJX-IWIPYMOSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 379.5, ALogP 7.16, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): O=C(O)Cn1nc2n(Cc3ccc(F)c(F)c3)c3ccccc3n2c(=O)c1=O
InChIKey: DLABIGCYCHCTDR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 386.31, ALogP 1.22, HBA 7, HBD 1, PSA 98.6, QED 0.53
Compound (SMILES): Cc1ccc(Cn2c3ccccc3n3c(=O)c(=O)n(CC(=O)O)nc23)cc1
InChIKey: SUYKPDIZCHXYHD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 364.36, ALogP 1.25, HBA 7, HBD 1, PSA 98.6, QED 0.55
Compound (SMILES): CN1C(=O)c2c(Cc3ccccc3)nn(C)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: RRAGPFPILYFBOY-HIFRSBDPSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of Phosphodiesterase 3 from bovine heart
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 335.41, ALogP 2.19, HBA 5, HBD 0, PSA 53.73, QED 0.85
Compound (SMILES): CCC(=O)Oc1cc([N+](C)(C)C)ccc1C
InChIKey: MNIMLCHZPSYBJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 222.31, ALogP 2.51, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: PXTMVHMNCZRXQJ-QORCZRPOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 634.78, ALogP -0.45, HBA 9, HBD 7, PSA 232.04, QED 0.06
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: IOAHTRURPQSGFQ-VIHQADHSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1213.36
Compound (SMILES): O.O=C(Cc1ccc(F)cc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: OCAFWPHCHIRSMQ-FJOGWHKWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 311.4, ALogP 3.85, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): OC(Cc1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: FIFLUTNSIVHHPL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 355.5, ALogP 4.46, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): O.OC(Cc1ccc(F)cc1)C1CCN(CCCc2ccccc2)CC1
InChIKey: CSGALTMQYNFREC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 341.47, ALogP 4.07, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): O.OCc1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: NUOXZJFEVXQQIC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 275.39, ALogP 2.68, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Clc1cc2c(cc1Cl)Oc1c(Cl)c(Cl)cc(Cl)c1O2
InChIKey: QUPLGUUISJOUPJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 1099.01 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.42, ALogP 6.85, HBA 2, HBD 0, PSA 18.46, QED 0.41
Compound (SMILES): O=C(CC1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: IMURQBPPOHDZAC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 325.43, ALogP 4.35, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
InChIKey: HUKSJTUUSUGIDC-ZBEGNZNMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 284.27, ALogP 2.73, HBA 5, HBD 1, PSA 57.15, QED 0.81
Compound (SMILES): COc1ccc(Cn2c3ccccc3n3c(=O)c(=O)n(CC(=O)O)nc23)cc1
InChIKey: IMGIQWNUYCZEGW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 380.36, ALogP 0.95, HBA 8, HBD 1, PSA 107.83, QED 0.52
Compound (SMILES): CN1C(=O)c2c(nn(C)c2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: FDOVMJSEGUQXQX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of Phosphodiesterase 2 from bovine adrenal cortex
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 349.44, ALogP 2.59, HBA 5, HBD 0, PSA 53.73, QED 0.84
Compound (SMILES): CC(=O)Oc1cc([N+](C)(C)C)ccc1C
InChIKey: VUELVPNZILZURJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 208.28, ALogP 2.12, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): O.O=C(Cc1ccc(F)cc1)C1CCN(Cc2ccncc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: HDLHUSDCHOGWOI-FJOGWHKWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 312.39, ALogP 3.24, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): Clc1cc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1
InChIKey: PITHIPNORFGJPI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 99083.19 nM (pChEMBL 4)
Descriptors: MW 360.88, ALogP 7.27, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): Clc1ccc2c(c1)Oc1cc(Cl)ccc1O2
InChIKey: WMWJCKBJUQDYLM-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 3198.9 nM (pChEMBL 5.5)
Descriptors: MW 253.08, ALogP 4.89, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): Clc1ccc2c(c1)Oc1cc(Cl)c(Cl)cc1O2
InChIKey: ZSIZNEVHVVRPFF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 70.96 nM (pChEMBL 7.150000095367432)
Descriptors: MW 287.53, ALogP 5.54, HBA 2, HBD 0, PSA 18.46, QED 0.54
Compound (SMILES): Clc1cc(-c2ccc(Cl)c(Cl)c2Cl)cc(Cl)c1Cl
InChIKey: YTWXDQVNPCIEOX-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 5000.35 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.88, ALogP 7.27, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): Clc1cc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2)cc1Cl
InChIKey: AZXHAWRMEPZSSV-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 15995.58 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.88, ALogP 7.27, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1.O
InChIKey: YHSKXNMKMVCGHF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 351.49, ALogP 4.86, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2)cc1
InChIKey: CIGKFIJIRVGTGE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.34, ALogP 3.27, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(O)Cn1nc2n(Cc3ccc(Cl)cc3)c3ccccc3n2c(=O)c1=O
InChIKey: NTYVMINGFZUTQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 384.78, ALogP 1.6, HBA 7, HBD 1, PSA 98.6, QED 0.54
Compound (SMILES): Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1ccccc1O2
InChIKey: DJHHDLMTUOLVHY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 1300.17 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.97, ALogP 6.2, HBA 2, HBD 0, PSA 18.46, QED 0.36
Compound (SMILES): O=C(O)Cn1nc2n(Cc3ccc(C(F)(F)F)cc3)c3ccccc3n2c(=O)c1=O
InChIKey: WOSNEJFXJQWIFZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 418.33, ALogP 1.96, HBA 7, HBD 1, PSA 98.6, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZFNICZSXJSDSLP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 371.5, ALogP 3.58, HBA 4, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)n1
InChIKey: JZLMWEFUKIFMJF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human Corticotropin releasing factor receptor 1 tested at 6-12 doses
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.75, ALogP 6.12, HBA 4, HBD 1, PSA 41.05, QED 0.61
Compound (SMILES): Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1Cl
InChIKey: LCXMEXLGMKFLQO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 7095.78 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.88, ALogP 7.27, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): Fc1ccc(-c2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1
InChIKey: NSAGPFMSGUVVAX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 339.45, ALogP 4.99, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): Clc1cc(Cl)c2c(c1)Oc1cc(Cl)c(Cl)cc1O2
InChIKey: VPTDIAYLYJBYQG-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.97, ALogP 6.2, HBA 2, HBD 0, PSA 18.46, QED 0.49
Compound (SMILES): Clc1cc2c(cc1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
InChIKey: WCYYQNSQJHPVMG-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 390.86, ALogP 7.5, HBA 2, HBD 0, PSA 18.46, QED 0.29
Compound (SMILES): c1ccc(Oc2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1
InChIKey: VDAGLALCXOCSPL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 337.46, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: ZSAYIPHNUQGDHK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.5, ALogP 2.44, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CC(O)c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: GTKCLGFNNRQQBP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 289.42, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.45, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): O=C(O)Cn1nc2n(CC(=O)O)c3ccccc3n2c(=O)c1=O
InChIKey: BLGZYAXBISMETE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 318.24, ALogP -1.02, HBA 8, HBD 2, PSA 135.9, QED 0.59
Compound (SMILES): O=C(O)Cn1nc2n(Cc3ccc(Br)cc3F)c3ccccc3n2c(=O)c1=O
InChIKey: CGRLDUWKCSABGI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.22, ALogP 1.85, HBA 7, HBD 1, PSA 98.6, QED 0.48
Compound (SMILES): O.O=[N+]([O-])c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: OOFSLWMOSLZTBV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 290.36, ALogP 3.1, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: ZAQNWWFJFHEQJS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 323.46, ALogP 2.59, HBA 4, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): O=C(O)Cn1nc2n(Cc3ccc(F)cc3)c3ccccc3n2c(=O)c1=O
InChIKey: WNALULCFVSVPKK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 368.32, ALogP 1.08, HBA 7, HBD 1, PSA 98.6, QED 0.54
Compound (SMILES): O=C(CC1CCN(CCc2ccc(C(F)(F)F)cc2)CC1)c1ccc(F)cc1
InChIKey: JXDNMESNLICMIF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 393.42, ALogP 5.37, HBA 2, HBD 0, PSA 20.31, QED 0.49
Compound (SMILES): Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(CC(=O)O)c2n1
InChIKey: KIOLKAOBNXSWMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.18, ALogP 2.43, HBA 6, HBD 2, PSA 111.1, QED 0.74
Compound (SMILES): COc1cc2nc(N3CCc4c(ccc5ccccc45)C3)nc(N)c2cc1OC
InChIKey: DSUCOQWPXQJBBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.46, ALogP 3.95, HBA 6, HBD 1, PSA 73.5, QED 0.57
Compound (SMILES): COc1cc2nc(N3CCc4ccccc4C3)nc(N)c2cc1OC
InChIKey: AMHBGRVKWJLMMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.39, ALogP 2.79, HBA 6, HBD 1, PSA 73.5, QED 0.79
Compound (SMILES): O=C(CC1CCN(Cc2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: RTAGZKGOWFALLV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 329.39, ALogP 4.45, HBA 2, HBD 0, PSA 20.31, QED 0.76