lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOCCOc1ccc(OC[C@@H](O)CNCCc2ccc(OC)c(OC)c2)cc1
InChIKey: NLOWRHHPLNNIIQ-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at rat wild type beta-1 adrenergic receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.52, ALogP 2.69, HBA 7, HBD 2, PSA 78.41, QED 0.43
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCc1ccccc1
InChIKey: NDWMSBYUWXNXGT-HKWRFOASSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to human recombinant Src
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.41, ALogP 3.73, HBA 3, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(c2ccccc2)C(C)C)C(=O)O)cc1
InChIKey: HWPBTGQAYMMWRL-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.52, ALogP 3.08, HBA 6, HBD 2, PSA 113.76, QED 0.53
Compound (SMILES): CCCN(C(=O)N[C@@H](Cc1ccc(-c2c(OC)cnn(C)c2=O)cc1)C(=O)O)c1ccccc1
InChIKey: ZXQSUUGXCWMVCZ-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.52, ALogP 3.08, HBA 6, HBD 2, PSA 113.76, QED 0.5
Compound (SMILES): N=C(NCCCNCCCNCCCNC(=N)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: JSRPCLKCSSYCHO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 632.9, ALogP 5.23, HBA 4, HBD 8, PSA 119.88, QED 0.04
Compound (SMILES): N=C(NCCCNCCCCNCCCNC(=N)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: DQEFRRKKNXLFCF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 674.98, ALogP 6.4, HBA 4, HBD 8, PSA 119.88, QED 0.03
Compound (SMILES): O=c1c(Br)cc2c(-c3ccccc3S(=O)(=O)O)c3cc(Br)c(O)c(O)c3oc-2c1O
InChIKey: NZBIQVXBGVBMFU-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 558.16, ALogP 4.45, HBA 7, HBD 4, PSA 145.27, QED 0.16
Compound (SMILES): O=c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(O)c(O)c3oc-2c1O
InChIKey: JTZKNOUMMWIARI-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.36, ALogP 2.93, HBA 7, HBD 4, PSA 145.27, QED 0.23
Compound (SMILES): CCC(=O)NCC(C)c1cn(C)c2ccc(OC)cc12
InChIKey: HYYGFBAJUJYMSD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 274.36, ALogP 2.82, HBA 3, HBD 1, PSA 43.26, QED 0.91
Compound (SMILES): O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccccc1
InChIKey: KAGAMCCGZCDKMX-UVTDQMKNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to human recombinant Src
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 390.18, ALogP 2.75, HBA 2, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)N(C)C)C(=O)O)cc1
InChIKey: FEAQONONFDZQLY-ZDUSSCGKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.4, ALogP 0.72, HBA 6, HBD 2, PSA 113.76, QED 0.77
Compound (SMILES): N[C@H](COc1cnc(-c2ccco2)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: FLJJFPVRCWLXIM-QHCPKHFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 5 uM ATP
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 460.54, ALogP 5.99, HBA 5, HBD 2, PSA 89.96, QED 0.31
Compound (SMILES): O=C1C=C/C(=C(/c2ccc(O)c(O)c2)c2ccccc2S(=O)(=O)O)C=C1O
InChIKey: HGPSVOAVAYJEIJ-XDHOZWIPSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Secondary Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 715 (Primary dose response assay preceding this secondary confirmation assay.), 630 (Primary screen preceding this secondary confirmation assay.)]
Measurement: IC50 = 3276.96 nM (pChEMBL 5.489999771118164)
Descriptors: MW 386.38, ALogP 2.73, HBA 6, HBD 4, PSA 132.13, QED 0.47
Compound (SMILES): N=C(NCCCNCCCCNCCCNC(=N)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: QLZRPAJZDAXKNP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 646.93, ALogP 5.62, HBA 4, HBD 8, PSA 119.88, QED 0.03
Compound (SMILES): N=C(NCCCNCCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c1ccccc1)NC(=N)NCCC(c1ccccc1)c1ccccc1
InChIKey: GRYYFGRZPFKPNH-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 759.06, ALogP 5.45, HBA 6, HBD 12, PSA 191.64, QED 0.03
Compound (SMILES): N=C(NCCCNCCCCNCCCNC(=N)NC(=N)NCC(c1ccccc1)c1ccccc1)NC(=N)NCC(c1ccccc1)c1ccccc1
InChIKey: MWTZXGWGOMKMHV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 731.01, ALogP 4.67, HBA 6, HBD 12, PSA 191.64, QED 0.03
Compound (SMILES): CCCN1C(=O)C(=O)c2cc(C(N)=O)ccc21
InChIKey: UPFRLUKDHMINPH-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.24, ALogP 0.72, HBA 3, HBD 1, PSA 80.47, QED 0.78
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIKey: RIRQVBKIUJQHPL-VWLOTQADSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 637.3, ALogP 6.58, HBA 3, HBD 1, PSA 77.92, QED 0.22
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(C(N)=O)ccc21
InChIKey: HRVIHQDVDQVYBE-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 246.27, ALogP 1.11, HBA 3, HBD 1, PSA 80.47, QED 0.81
Compound (SMILES): COc1ccc2c(c1)c(C(C)CNC(C)=O)cn2C
InChIKey: VGEJQAGYVJVBQV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 260.34, ALogP 2.43, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O.[Na+].[Na+].[Na+]
InChIKey: FUIZKNBTOOKONL-DPSBJRLESA-K
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 539.35, ALogP 4.29, HBA 6, HBD 4, PSA 166.27, QED 0.32
Compound (SMILES): Cc1nc(-c2nc(-c3ccnc(SCC(=O)Nc4ccc(Cl)cc4)n3)cs2)cs1
InChIKey: JEZYTEDGOJCVQS-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.01, ALogP 5.42, HBA 8, HBD 1, PSA 80.66, QED 0.31
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNc2ccc(Br)cc2)N1
InChIKey: KTUNSPPINWFTMZ-PMPSAXMXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.29, ALogP 2.5, HBA 4, HBD 2, PSA 68.16, QED 0.85
Compound (SMILES): CC(C)c1cc(C(=O)O)ccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: DYSZJGFBTWPUEV-RYRKJORJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.46, ALogP 2.52, HBA 5, HBD 2, PSA 102.66, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1OC
InChIKey: JWHFOFADEMFGMO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.45, ALogP 4.81, HBA 5, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): CN(C[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1)c1ccccc1
InChIKey: KSRNYSSAZQEJNJ-PVAVHDDUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 312.42, ALogP 1.76, HBA 4, HBD 1, PSA 59.37, QED 0.92
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CN2CCOCC2)N1
InChIKey: ZBVGDRNTZKRBGX-RDBSUJKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 292.38, ALogP -0.05, HBA 5, HBD 1, PSA 68.6, QED 0.79
Compound (SMILES): COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: BVCWBPBHALGRTA-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 506.34, ALogP 2.64, HBA 7, HBD 3, PSA 130.75, QED 0.41
Compound (SMILES): COc1cnn(CCN2CCOCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: LARLBZSTMWGXMK-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of binding of alpha4beta1 integrin receptor expressed in human Ramos cells to immobilized VCAM1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 575.45, ALogP 2.98, HBA 8, HBD 2, PSA 122.99, QED 0.38
Compound (SMILES): Cn1c2c(c3cc(O)ccc31)CCc1cnccc1-2
InChIKey: XBIYCWHCXZZYGV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 250.3, ALogP 3.04, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): Cn1c2c(c3cc(O)ccc31)CCc1ncccc1-2
InChIKey: HFBFCDLZAKZWOX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 250.3, ALogP 3.04, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1Br)c1ccccc1
InChIKey: PGPHNYCJPOMWJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 418.29, ALogP 5.55, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: VLOPNYYNACVDTC-QLXKLKPCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 651.33, ALogP 7.14, HBA 3, HBD 1, PSA 77.92, QED 0.21
Compound (SMILES): Cn1c2c(c3cc(O)ccc31)CSc1ncccc1-2
InChIKey: XWEUZBOIKJRKOJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 268.34, ALogP 3.55, HBA 4, HBD 1, PSA 38.05, QED 0.68
Compound (SMILES): O=C(NCCO)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: RWPFTTITCVNHHF-VXKWHMMOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 624.26, ALogP 4.58, HBA 4, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccn1)c1ccccc1
InChIKey: PAWXVCKHKBXMJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.39, ALogP 4.19, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): O=C(O)CCNC(=O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: MXZSBXTUYOFCRV-GOTSBHOMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 652.27, ALogP 5.07, HBA 4, HBD 3, PSA 115.81, QED 0.31
Compound (SMILES): CCOCCOCCNC(=O)Nc1ccc(C[C@@H](NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: LXDBVFUKTKJYLL-UODKESISSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 1748.45
Compound (SMILES): CCCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: NBEMAYGXGAFXLU-BNPSKOLKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 1690.37
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2Br)c1
InChIKey: LHFZHYTYWZEPBR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 443.3, ALogP 5.43, HBA 4, HBD 1, PSA 70.71, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: VXQCCZHCFBHTTD-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.37, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(Cc2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: KRAZOLZZRSRPAE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 540.62, ALogP 4.84, HBA 8, HBD 2, PSA 107.73, QED 0.28
Compound (SMILES): O=C(O)CCCCNC(=O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: ANYUCRJJKHLZON-DQEYMECFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 680.33, ALogP 5.85, HBA 4, HBD 3, PSA 115.81, QED 0.19
Compound (SMILES): N=C(NCCCNCCCCCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c1ccccc1)NC(=N)NCCC(c1ccccc1)c1ccccc1
InChIKey: VEHIZKIENTWGCN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 801.14, ALogP 6.62, HBA 6, HBD 12, PSA 191.64, QED 0.02
Compound (SMILES): N=C(NCCCNCCCCCCCNCCCNC(=N)NC(=N)NCC(c1ccccc1)c1ccccc1)NC(=N)NCC(c1ccccc1)c1ccccc1
InChIKey: BATHMVPZFXEZMP-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 773.09, ALogP 5.84, HBA 6, HBD 12, PSA 191.64, QED 0.02
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: PLBSHLWQAPBTCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 369.42, ALogP 4.8, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)C1CCCCC1
InChIKey: FRLBGBATCUICEF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 10140 nM (pChEMBL 4.989999771118164)
Descriptors: MW 345.45, ALogP 5.06, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: YGOKSIVHHLSPET-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.48, ALogP 3.58, HBA 8, HBD 2, PSA 115.94, QED 0.5
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)C1CCCC1
InChIKey: LJDIFWDVXAVJKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 331.42, ALogP 4.67, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CC(=O)OC1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1(C)C)[C@]1(C)CCC(C(C)CCC(=O)O)[C@@]1(C)CC3=O
InChIKey: JIKRXLHICUVFAL-PCIHFJPFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11-beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 486.65, ALogP 5.53, HBA 5, HBD 1, PSA 97.74, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIKey: VVZIZFWZHDLBGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.39, ALogP 5.69, HBA 4, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccccc2)N1
InChIKey: YUQOEQDQEYHFTG-YCPHGPKFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 299.37, ALogP 1.7, HBA 4, HBD 1, PSA 65.36, QED 0.92
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(Br)cc2)N1
InChIKey: BRFXLEJAFZZUFW-YCPHGPKFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 378.27, ALogP 2.46, HBA 4, HBD 1, PSA 65.36, QED 0.87
Compound (SMILES): O=C(Nc1c(-c2ccccc2)cnn1-c1ccccc1)c1ccccc1
InChIKey: HIJQHIKXNPDXIT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 339.4, ALogP 4.79, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(-c2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: XHPZRPHYLGZLTO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 526.59, ALogP 4.78, HBA 8, HBD 2, PSA 107.73, QED 0.3
Compound (SMILES): COCCC1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)C1c1ccc(Cl)cc1Cl
InChIKey: DIFWLIKHISATKJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11-beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 449.33, ALogP 5.32, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H](COc2ccc(Br)cc2)N1
InChIKey: BRFXLEJAFZZUFW-DZKIICNBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 378.27, ALogP 2.46, HBA 4, HBD 1, PSA 65.36, QED 0.87
Compound (SMILES): N#Cc1cccc(C(=O)Nc2c(-c3ccccc3)cnn2-c2ccccc2)c1
InChIKey: ZNMCOYKAPQGPBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 364.41, ALogP 4.66, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)NCCC4)no2)cn1
InChIKey: QHSKOAKVMQHGPS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 438.48, ALogP 3.25, HBA 8, HBD 2, PSA 119.6, QED 0.49
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(=O)O)n1)c1ccc2c(c1)OCO2
InChIKey: SHCPBSMGQZIVTA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 508.53, ALogP 2.87, HBA 9, HBD 3, PSA 145.03, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)c1ccccc1
InChIKey: CLRHXKFCVHAEFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.84, ALogP 5.45, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): Cn1c2c(c3cc(O)ccc31)CCc1sccc1-2
InChIKey: GWBQDYCERBHABN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 255.34, ALogP 3.71, HBA 3, HBD 1, PSA 25.16, QED 0.65
Compound (SMILES): Cn1ccc2c1CCc1c-2n(C)c2ccc(O)cc12
InChIKey: AXALKVNWVAZIMU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 252.32, ALogP 2.99, HBA 3, HBD 1, PSA 30.09, QED 0.65
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1Br)c1ccc([N+](=O)[O-])cc1
InChIKey: GFWHHPKVTZVFDX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.29, ALogP 5.46, HBA 5, HBD 1, PSA 90.06, QED 0.31
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1Br)c1cccc([N+](=O)[O-])c1
InChIKey: PANOCHJVINUGIP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.29, ALogP 5.46, HBA 5, HBD 1, PSA 90.06, QED 0.31
Compound (SMILES): CN(C)CCNC(=O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: PUQZWAZCZZGVMG-ZEQRLZLVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 651.33, ALogP 5.15, HBA 4, HBD 2, PSA 81.75, QED 0.35
Compound (SMILES): CCN(CC)C(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: MHOPTQKTBICWMN-XIJSCUBXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 736.43, ALogP 6.99, HBA 4, HBD 1, PSA 98.23, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FFQZQESXYOBYDZ-AAWCNGQVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 834.01, ALogP 0.86, HBA 11, HBD 11, PSA 261.31, QED 0.09
Compound (SMILES): CC(C)(C)c1cc(C(=O)O)ccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: XEPWIPRFKKQYGU-RYRKJORJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 399.49, ALogP 2.7, HBA 5, HBD 2, PSA 102.66, QED 0.79
Compound (SMILES): CONC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(=O)NOC)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=O)CNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: QDSMPXOVKSHRSZ-KHEFCMSFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1638.29
Compound (SMILES): CONC(=O)NCC[C@@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)NOC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: HXFYTUYPTGPWGX-BYVNKILGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1620.27
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)C1=CCCCC1
InChIKey: WVSQLKQAUCGPOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.43, ALogP 4.98, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIKey: NFQDVKDBCGSJQN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 595.22, ALogP 5.58, HBA 3, HBD 1, PSA 77.92, QED 0.4
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: KXKHVDIJDBRCHO-PMCHYTPCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 695.34, ALogP 6.3, HBA 5, HBD 1, PSA 104.22, QED 0.16
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)ccc2Cl)N1
InChIKey: QKCRGRBXMIWGEO-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 377.83, ALogP 2.05, HBA 5, HBD 2, PSA 102.66, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(C(=O)O)cc2Br)N1
InChIKey: BIDCPCXBDQEAOX-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 422.28, ALogP 2.16, HBA 5, HBD 2, PSA 102.66, QED 0.75
Compound (SMILES): O=C(Nc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: SPFPEYGVDKSFSV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 4.7, HBA 5, HBD 1, PSA 90.06, QED 0.4
Compound (SMILES): Brc1cncc(N2CCCNCCC2)c1
InChIKey: DGINADWRRXVFLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 270.17, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)on3)ccc21
InChIKey: ZQAQMOMRTYIDJU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 466.49, ALogP 3.08, HBA 9, HBD 2, PSA 119.18, QED 0.49
Compound (SMILES): CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)on2)n1
InChIKey: JRVUMBDCNCWNEP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 425.44, ALogP 3.26, HBA 8, HBD 2, PSA 115.94, QED 0.5
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1cccc(Br)c1)c1ccccc1
InChIKey: LUOXGHNPQQJBTA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.29, ALogP 5.55, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): COc1cncc(N2C3CCNCC2CC3)c1
InChIKey: GCYULHICELESPR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 233.32, ALogP 1.42, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): CCOc1cncc(N2C3CCNCC2CC3)c1
InChIKey: IBYHKZCRXAOJOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 247.34, ALogP 1.81, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)NCCC4)n(C)n2)cn1
InChIKey: QCJUNYWAVPPVAY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.53, ALogP 3, HBA 8, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2cnc(-c3ccc(Cl)cc3)s2)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: XKXMEMPIHRKAQX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 538.07, ALogP 5.37, HBA 8, HBD 2, PSA 102.16, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(C(C)(C)CNC(C)=O)cn2C
InChIKey: ZSIPGILAUKWEQQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 274.36, ALogP 2.6, HBA 3, HBD 1, PSA 43.26, QED 0.93
Compound (SMILES): O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1
InChIKey: LZMYTXMTFJGQJA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to human recombinant Src
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.39, ALogP 3.58, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Clc1cncc(N2C3CCCC2CNCC3)c1
InChIKey: MUXDPEMXCVEXOC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 251.76, ALogP 2.46, HBA 3, HBD 1, PSA 28.16, QED 0.83
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1SCCc1ccc2c(n1)NCCC2
InChIKey: GARROJJZLJSGSW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alpha-v-beta-3 integrin by SPRA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 480.59, ALogP 4.04, HBA 8, HBD 2, PSA 98.5, QED 0.44
Compound (SMILES): CCN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: BPRBCTZEWQCYNJ-SZFUDVHCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 505.01, ALogP 3.63, HBA 4, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): CCC(=O)NCC(C)(C)c1cn(C)c2ccc(OC)cc12
InChIKey: QBJWGJIESUDHDM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 6.03 nM (pChEMBL 8.220000267028809)
Descriptors: MW 288.39, ALogP 2.99, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NNC(C)C)[nH]c3ccc(Cl)cc23)c1
InChIKey: CXCUAHNJJFVYMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.93, ALogP 3.91, HBA 4, HBD 3, PSA 91.06, QED 0.55
Compound (SMILES): O=C(Nc1nnc(CCc2ccccc2)s1)c1ccc(I)cc1
InChIKey: ISVOIGTWCBLSQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 435.29, ALogP 4.18, HBA 4, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1I
InChIKey: SLBMNZPBYUAWPO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to human recombinant Src
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.29, ALogP 4.18, HBA 4, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): CCCCCCCCC/C=C1\CC(CO)(COC(=O)c2ccccc2)OC1=O
InChIKey: MGLVTIFLCJBETJ-HMMYKYKNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.5, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): CCCN1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: OBEHBYVZGXFFMR-UZQPLGKSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 519.04, ALogP 4.02, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): CC(C)N1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: KIKHYLCLMBUGBG-UZQPLGKSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 519.04, ALogP 4.01, HBA 4, HBD 1, PSA 83.55, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(C3(CNC(=O)C4CC4)CCC3)c2c1
InChIKey: VHIXTIIIAWEOIG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 298.39, ALogP 3.12, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): CONC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: UXIBYNMMLXYZBN-PQAUVRRKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1565.24
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NO)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: WHBXYDIDMRDUDF-ZVSGBDDQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay
Measurement: IC50 = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1551.22
Compound (SMILES): COc1cccc(C(=O)OCC2(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O2)c1
InChIKey: LPMUMWAFCAHQNA-NVMNQCDNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.5, ALogP 3.77, HBA 6, HBD 1, PSA 82.06, QED 0.5
Compound (SMILES): CCCCCCCCC/C=C1\CC(CO)(COC(=O)C2CCCCC2)OC1=O
InChIKey: TWJLJPPXHKRRIE-HMMYKYKNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.55, ALogP 4.86, HBA 5, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): O=C(CC1CCCC1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: KVSDNJIDNJOZRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 345.45, ALogP 5.06, HBA 3, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): Clc1cncc(OC2CCCNC2)c1
InChIKey: CREADRXFMNTHBO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 212.68, ALogP 1.87, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): Cn1cc(C2(CNC(=O)C3CC3)CCC2)c2cc(O)ccc21
InChIKey: LIXHWTJZFXGFHQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 298.39, ALogP 2.83, HBA 3, HBD 2, PSA 54.26, QED 0.91
Compound (SMILES): CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1
InChIKey: XTJVNDMNVIYGHY-QDMVCWPOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53 protein binding to MDM2 (unknown origin) by western blot analysis
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 474.43, ALogP 4.83, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(I)cc1
InChIKey: HOZMXIPMJIGFMB-ZROIWOOFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to human recombinant Src
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.08, ALogP 3.36, HBA 2, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): COc1cncc(N2CCCNCCC2)c1
InChIKey: SHALYUZFJLUFSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 221.3, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): CCCCOc1cncc(N2CCCNCCC2)c1
InChIKey: ZWANOEQKORGSAV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 263.38, ALogP 2.45, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): c1cncc(N2CCCNCCC2)c1
InChIKey: APYCQWZCHZQKRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 191.28, ALogP 1.27, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): Brc1ccc(N2CCCNCCC2)cn1
InChIKey: RKHOYJFLFFRBNN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 270.17, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: GXAPJIXXSLQQBJ-ZTVFFDQVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of PMDM6-F from human recombinant MDM2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 559.54, ALogP 4.19, HBA 5, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): CC(C)C(C/C=C1\CC(CO)(COC(=O)c2ccc(O)cc2)OC1=O)C(C)C
InChIKey: YQMGTUAKPTUCGH-REZTVBANSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.48, ALogP 3.47, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): COc1ccccc1C(=O)OCC1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIKey: FEYVCMAKCJAFOZ-LICLKQGHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 404.5, ALogP 3.77, HBA 6, HBD 1, PSA 82.06, QED 0.5
Compound (SMILES): O=C(Nc1c(-c2ccccc2)cnn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: UCQCMSNDKYLLFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 4.7, HBA 5, HBD 1, PSA 90.06, QED 0.4
Compound (SMILES): Clc1cncc(N2CCCNCCC2)c1
InChIKey: WLPPBIMGKKVATA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 225.72, ALogP 1.92, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): C=COc1cc(N2CCCNCCC2)cnc1Br
InChIKey: BCTMPICFFTZGMY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to alpha4beta2 nACHR in Wistar rat cerebral cortical membrane
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 312.21, ALogP 2.56, HBA 4, HBD 1, PSA 37.39, QED 0.69
Compound (SMILES): CCCCCCCCC/C=C1/CC(CO)(COC(=O)C2CCCCC2)OC1=O
InChIKey: TWJLJPPXHKRRIE-HKWRFOASSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBU from recombinant PKCalpha in presence of phosphatidylserine
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.55, ALogP 4.86, HBA 5, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: YTBYOWZWBDYLQF-BGLPIVGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of PMDM6-F from human recombinant MDM2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 577.53, ALogP 4.33, HBA 5, HBD 3, PSA 82.7, QED 0.48