lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
InChIKey: GNJCUHZOSOYIEC-GAROZEBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 461.47, ALogP -0.89, HBA 9, HBD 5, PSA 149.15, QED 0.36
Compound (SMILES): CC(C)(Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccccc1
InChIKey: KMRMUJAZIVSBBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 541.55, ALogP 6.64, HBA 5, HBD 1, PSA 70.32, QED 0.13
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Sc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: OLUSLTRDXUCJBO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity of [3H]- RA to baculovirus expressed human Retinoic acid receptor gamma
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 436.58, ALogP 7.83, HBA 2, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: UXOKQJFJAHWGFK-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity of [3H]- RA to baculovirus expressed human Retinoic acid receptor gamma
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.51, ALogP 7.12, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1nc(O)c2c(Sc3ccncc3)cccc2n1
InChIKey: JFKBXPBXBYWOBQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 269.33, ALogP 3.19, HBA 5, HBD 1, PSA 58.9, QED 0.77
Compound (SMILES): C[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: UDMCMALCRGIISA-ZCFIWIBFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 268.24, ALogP 3.32, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): COc1ccc2nc(C)nc(O)c2c1Sc1ccncc1
InChIKey: IDCGBCGEKKOBFY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 299.36, ALogP 3.2, HBA 6, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): Cc1nc(O)c2c(Sc3ccncc3)c(C)ccc2n1
InChIKey: BBSFBEFZYNIEPZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 283.36, ALogP 3.5, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): CCCN1c2cc3c(cc2[C@H]2CCCC[C@H]21)c(C(F)(F)F)cc(=O)n3C
InChIKey: LBZVKDVSMIHVGK-MLGOLLRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 364.41, ALogP 4.81, HBA 3, HBD 0, PSA 25.24, QED 0.76
Compound (SMILES): Cc1cc2c(cc1/C(=N/O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: ZDSBRLPUWAHPHO-HIXSDJFHSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed Retinoic acid receptor RAR gamma
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.47, ALogP 5.27, HBA 3, HBD 2, PSA 69.89, QED 0.44
Compound (SMILES): CO/N=C(/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: MZHLINRYBSMUHH-GFMRDNFCSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 365.47, ALogP 5.13, HBA 3, HBD 1, PSA 58.89, QED 0.6
Compound (SMILES): CCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: OJDSOSFISMWFJO-XTCLZLMSSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 393.53, ALogP 5.83, HBA 3, HBD 1, PSA 58.89, QED 0.51
Compound (SMILES): CSc1ccc(Cc2ccccc2/C=C/C(=O)O)cc1
InChIKey: GTCWHZLORAMXKL-DHZHZOJOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonistic activity at Prostanoid EP3 receptor in human was determined
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 284.38, ALogP 4.1, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CN1c2cc3c(cc2[C@H]2CCCC[C@H]21)c(C(F)(F)F)cc(=O)n3C
InChIKey: MCZDFWOPLACFDA-QMTHXVAHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against hPR in co-transfected CV-1 cell
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.36, ALogP 4.03, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): CO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: NAQPJCDULHJGLW-NJNXFGOHSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]-ATRA binding to baculovirus expressed Retinoic acid receptor RAR gamma
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 5.44, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): NC1=Nc2c(F)cccc2[C@H]2CCC[C@@]12F
InChIKey: TWMYBFDRSSSTJE-PELKAZGASA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.24, ALogP 2.8, HBA 2, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIKey: KPVDIIPFHYNTLD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 439.97, ALogP 5.47, HBA 6, HBD 1, PSA 71.01, QED 0.43
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)N[C@@H]1CCCC[C@H]31
InChIKey: AECUUHUGTSTYSJ-PRHODGIISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against hPR in co-transfected CV-1 cell
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 308.3, ALogP 4.41, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): C[C@H]1Nc2cc3c(cc2C1(C)C)c(C(F)(F)F)cc(=O)n3C
InChIKey: WHJQDVRYEXYKBA-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.32, ALogP 3.65, HBA 3, HBD 1, PSA 34.03, QED 0.81
Compound (SMILES): C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C1(C)C
InChIKey: GVRLVMHEBSAKOX-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 296.29, ALogP 4.05, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@H]31
InChIKey: YXFRGFFRCABTFT-NOZJJQNGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against hPR in co-transfected CV-1 cell
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 322.33, ALogP 4.01, HBA 3, HBD 1, PSA 34.03, QED 0.8
Compound (SMILES): NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@]12F
InChIKey: KPZWVCKSXOJCDJ-KNQAVFIVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 385.91, ALogP 5.04, HBA 3, HBD 2, PSA 50.41, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](C(N)=O)c1ccccc1
InChIKey: HQJDPWUHNHPHKG-CQJMVLFOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 517.63, ALogP 1.74, HBA 6, HBD 5, PSA 146.44, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
InChIKey: IZXMGPHRTJQLGQ-FWEHEUNISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 610.55, ALogP 2.37, HBA 6, HBD 5, PSA 146.44, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: QBBPIOZJQQZCKA-YRCZKMHPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 607.76, ALogP 3.28, HBA 6, HBD 5, PSA 146.44, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: ZOUZGEDULMUYIW-ZJZGAYNASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 497.64, ALogP 1.41, HBA 6, HBD 5, PSA 146.44, QED 0.27
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of cow milk xanthine oxidase
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): C(=NC1CCCCC1)=NC1CCCCC1
InChIKey: QOSSAOTZNIDXMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 206.33, ALogP 3.83, HBA 2, HBD 0, PSA 24.72, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(-c2ccccc2)c1)C(N)=O
InChIKey: HUPMEFWUWBYIQC-YRCZKMHPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 607.76, ALogP 3.28, HBA 6, HBD 5, PSA 146.44, QED 0.14
Compound (SMILES): Cc1ccc(-c2cccc(C[C@H](NC[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccccn3)C(C)C)C(N)=O)c2)cc1
InChIKey: GCBWBVFGRKXUJF-CUPIEXAXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 621.78, ALogP 3.59, HBA 6, HBD 5, PSA 146.44, QED 0.14
Compound (SMILES): C[C@H]1CC[C@H]2Nc3cc4c(cc3[C@H]2C1)c(C(F)(F)F)cc(=O)n4C
InChIKey: APDOEOQZQMSOFL-IMSIIYSGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against hPR in co-transfected CV-1 cell
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 336.36, ALogP 4.26, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)cc23)c1
InChIKey: BGPOQKXCTILWFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent autophosphorylation of EGF-R in A431 cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.32, ALogP 3.28, HBA 7, HBD 2, PSA 75.2, QED 0.62
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: BNECOBGISSOLPT-VXKWHMMOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.52, ALogP 4.01, HBA 3, HBD 3, PSA 66.4, QED 0.5
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: VCOHBTMCODPNLQ-FCDQGJHFSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 5051 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.45, ALogP 4.96, HBA 3, HBD 2, PSA 69.89, QED 0.47
Compound (SMILES): O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)[C@H](S)Cc1ccccc1
InChIKey: BNECOBGISSOLPT-FCHUYYIVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorescence assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 405.52, ALogP 4.01, HBA 3, HBD 3, PSA 66.4, QED 0.5
Compound (SMILES): CNCc1ccc2c(c1)N=C(N)[C@]1(F)CCC[C@H]21
InChIKey: CPOOHEFDLFLVBA-RISCZKNCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 247.32, ALogP 2.38, HBA 3, HBD 2, PSA 50.41, QED 0.84
Compound (SMILES): CNCCc1ccc2c(c1)N=C(N)[C@]1(F)CCC[C@H]21
InChIKey: RHGIHOAEILTQBV-DOMZBBRYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 261.34, ALogP 2.43, HBA 3, HBD 2, PSA 50.41, QED 0.88
Compound (SMILES): NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12
InChIKey: TXHAPORLDDIXMY-UYAOXDASSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 367.92, ALogP 4.95, HBA 3, HBD 2, PSA 50.41, QED 0.71
Compound (SMILES): NC1=Nc2ccc(Cl)cc2[C@H]2CCC[C@@]12F
InChIKey: MQCLHYQSXIPQDZ-SKDRFNHKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 238.69, ALogP 3.32, HBA 2, HBD 1, PSA 38.38, QED 0.74
Compound (SMILES): NC1=Nc2ccccc2[C@H]2CCC[C@@]12F
InChIKey: JJYMKEKAYFWALD-SKDRFNHKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 204.25, ALogP 2.66, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): CCOC(=O)C(=O)Nc1ccccc1C#N
InChIKey: LYNISAGITOKJKO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.21, ALogP 1.06, HBA 4, HBD 1, PSA 79.19, QED 0.59
Compound (SMILES): COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(C2CCCCC2)CC1)C(C)=O
InChIKey: HCKQHXNWJMHBJT-MUUNZHRXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30548
Assay: Inhibitory activity against Tachykinin receptor 1 in mouse brain using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 559.76, ALogP 4.2, HBA 5, HBD 2, PSA 80.91, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)C(N)=O
InChIKey: SWSGGJCLZRKYQH-FWEHEUNISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 679.72, ALogP 1.84, HBA 9, HBD 5, PSA 189.81, QED 0.11
Compound (SMILES): COc1ccccc1-c1cccc(C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O)c1
InChIKey: NHXBRMTYDNOYDY-SUGCFTRWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 637.78, ALogP 3.29, HBA 7, HBD 5, PSA 155.67, QED 0.13
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O)cc1
InChIKey: KNBUMBGSBPCJDJ-SUGCFTRWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki ~ 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 637.78, ALogP 3.29, HBA 7, HBD 5, PSA 155.67, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cccc(N)c2)cc1)C(N)=O
InChIKey: WZWJMQITDGALOZ-YRCZKMHPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki ~ 1000 nM (pChEMBL 6)
Descriptors: MW 622.77, ALogP 2.86, HBA 7, HBD 6, PSA 172.46, QED 0.11
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCC(=O)O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: UYDVNKJJPDMLSG-XTCLZLMSSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 423.51, ALogP 4.9, HBA 4, HBD 2, PSA 96.19, QED 0.51
Compound (SMILES): CCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: GLIFUSMUFJYVMG-ZZIIXHQDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 421.58, ALogP 6.61, HBA 3, HBD 1, PSA 58.89, QED 0.31
Compound (SMILES): CCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: FCWJGEDDKBUMAI-SLEBQGDGSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 407.55, ALogP 6.22, HBA 3, HBD 1, PSA 58.89, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](Cc1ccccc1)C(N)=O
InChIKey: NSODVOFWHFOGLP-XUJYPJAKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 531.66, ALogP 1.61, HBA 6, HBD 5, PSA 146.44, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NSODVOFWHFOGLP-FWEHEUNISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 531.66, ALogP 1.61, HBA 6, HBD 5, PSA 146.44, QED 0.21
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc(C(=O)O)cc3)c(Br)cc21
InChIKey: FBJUMKRFTWRRAE-LYBHJNIJSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.34, ALogP 5.72, HBA 3, HBD 2, PSA 69.89, QED 0.37
Compound (SMILES): Cc1cc2c(cc1/C(=N/OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: IRYDQALSBKMVMT-WEMUOSSPSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 421.58, ALogP 6.61, HBA 3, HBD 1, PSA 58.89, QED 0.45
Compound (SMILES): c1ccc2c(c1)CN1CCCC1=N2
InChIKey: WUFQLZTXIWKION-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 172.23, ALogP 2.33, HBA 2, HBD 0, PSA 15.6, QED 0.59
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-BFPCAKOSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CCCn1c(=O)n(Cc2ccc(N)cc2)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc21
InChIKey: WSTWMFPZDRAATE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 449.47, ALogP 2.06, HBA 8, HBD 3, PSA 145.23, QED 0.35
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-KJSFHGEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(Cc2ccc(N)c(I)c2)c1=O
InChIKey: DKJMGIXWGPEEFF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 575.36, ALogP 2.66, HBA 8, HBD 3, PSA 145.23, QED 0.22
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(Cc2ccc(N)cc2)c1=O
InChIKey: JQFZHFFIHFBVEI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 449.47, ALogP 2.06, HBA 8, HBD 3, PSA 145.23, QED 0.35
Compound (SMILES): Nc1nc(N)c2c(/C=C/c3ccccc3)cccc2n1
InChIKey: YPIDSPOROIRHIL-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver Dihydrofolate reductase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 262.32, ALogP 2.96, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): Cc1nc2ccc(Br)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: BRKWIMBSEICBCU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 438.33, ALogP 4.11, HBA 5, HBD 0, PSA 50.75, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc(C[C@H](NC[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)c3ccccn3)C(C)C)C(N)=O)cc2)cc1
InChIKey: NEWUKDSOGFUGDE-CUPIEXAXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki ~ 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 621.78, ALogP 3.59, HBA 6, HBD 5, PSA 146.44, QED 0.14
Compound (SMILES): CN(C)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: RMBTVBFZJFUISC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent autophosphorylation of EGF-R in A431 cells
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 387.29, ALogP 3.5, HBA 6, HBD 2, PSA 65.97, QED 0.68
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCc2ccc(N)cc2)c1=O
InChIKey: VQDCOMSLMASLMJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor of rat brain membranes with 1 M NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 463.49, ALogP 2.25, HBA 8, HBD 3, PSA 145.23, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1C(=O)NC(=O)[C@@H]1Cc1ccc(Br)cc1
InChIKey: SJRJXOQQVRWRHA-FWEHEUNISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 636.55, ALogP 2.85, HBA 6, HBD 4, PSA 140.73, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1cccc(-c2cccc(N)c2)c1)C(N)=O
InChIKey: QSSRCISVYCPJDP-YRCZKMHPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 622.77, ALogP 2.86, HBA 7, HBD 6, PSA 172.46, QED 0.11
Compound (SMILES): c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YPUGLZQRXQQCSX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of N-terminal His6-tagged recombinant procaspase-3 expressed in Escherichia coli assessed as hydrolysis of acetyl-DEVD-p-nitroanilide after 2 hrs by SDS-PAGE
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.39, ALogP 3, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIKey: HFYFOFMVURXVSD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1ccc2nc(N)nc(O)c2c1Sc1ccnnc1
InChIKey: OJMGRQBFCCRQMF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 285.33, ALogP 2.17, HBA 7, HBD 2, PSA 97.81, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)C(N)=O
InChIKey: KIJVXDJZFILBNC-UFYCRDLUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.51, ALogP 1.27, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-GYZIEVATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-VYTSZGCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-YTFADBMMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@@H]1c2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N[C@@H]1C
InChIKey: XRZVDYBGNZHQFO-JGVFFNPUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 296.29, ALogP 3.47, HBA 3, HBD 1, PSA 34.03, QED 0.81
Compound (SMILES): COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIKey: ZCVDEBWDINFSGJ-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Inhibition of neurokinin A induced contraction of rabbit pulmonary artery (RPA) tissue expressing Tachykinin receptor 2
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 553.71, ALogP 4.07, HBA 5, HBD 2, PSA 80.91, QED 0.29
Compound (SMILES): CC1(C)CNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: MIKIBEZVSOANRK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against Androgen receptor transfected into COS cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 282.26, ALogP 3.66, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIKey: VGAAIQMKJKFJSO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity of [3H]- RA to baculovirus expressed human Retinoic acid receptor gamma
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.57, ALogP 7.69, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): C[C@@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: JEKLOWJNFQMNLW-NKWVEPMBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against hPR in co-transfected CV-1 cell
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 282.27, ALogP 3.88, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-CSKDIXIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCC(=O)N3)CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: OFNHNCAUVYOTPM-IIIOAANCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 3561.17
Compound (SMILES): COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O
InChIKey: CVXJAPZTZWLRBP-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Inhibition of neurokinin A induced contraction of rabbit pulmonary artery (RPA) tissue expressing Tachykinin receptor 2
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 559.76, ALogP 4.2, HBA 5, HBD 2, PSA 80.91, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CC1CCN(C(=N)N)CC1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: WTNNFEXMMMOYND-QTINZFDFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](C)C(N)=O
InChIKey: MXVVAGQPNRFTPO-FIRPJDEBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 455.56, ALogP 0.39, HBA 6, HBD 5, PSA 146.44, QED 0.31
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)N[C@H](CC1CCCN(C(=N)N)C1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: OVXLWDHTTVCCHN-RDPXIVEASA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c(O)c1OC
InChIKey: YSXFFLGRZJWNFM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): Nc1nc(N)c2c(C#Cc3ccccc3)cccc2n1
InChIKey: JJIPCQLHXJBVJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver Dihydrofolate reductase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.3, ALogP 2.19, HBA 4, HBD 2, PSA 77.82, QED 0.61
Compound (SMILES): O=C1N(CCCC2CCCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: YHSGEKJDOIPDMT-YTTGMZPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 605.8, ALogP 5.35, HBA 6, HBD 3, PSA 114.87, QED 0.21
Compound (SMILES): O=C1N(CCC2CCCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: OCHOGRRCVDSWQT-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 591.78, ALogP 4.96, HBA 6, HBD 3, PSA 114.87, QED 0.24
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(Cc2ccccc2)CC1)C(C)=O
InChIKey: FAIPAHUUUZBARZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibitory activity against Tachykinin receptor 1 in rat brain using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 567.73, ALogP 4.07, HBA 5, HBD 2, PSA 80.91, QED 0.27
Compound (SMILES): COC(=O)c1cccc(CS(=O)(=O)N[C@H](CC2CCN(C(=N)N)CC2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1.O=C(O)C(F)(F)F
InChIKey: GMNUCMZDXBOMPI-QTINZFDFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 623.74, ALogP -1.83, HBA 9, HBD 8, PSA 257.12, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: YBILVERDTDFGJX-VJFLRZMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 505.58, ALogP -1.55, HBA 7, HBD 9, PSA 231.77, QED 0.1
Compound (SMILES): N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: XIHAPGHWBYURAQ-BXIOBRHJSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 565.7, ALogP -1.62, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): COC(=O)N[C@H](CC1CCN(C(=N)N)CC1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: HPOUHIMQJIXTSW-WXHDBQTKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 469.55, ALogP -2.38, HBA 7, HBD 8, PSA 222.98, QED 0.15
Compound (SMILES): N=C(N)N1CCC(C(NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: DLDWKSOIUYSVQB-UUIJYGSHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 551.67, ALogP -2.01, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): CC(C)(C(=O)NCCN)c1cn2c(n1)C(Cc1c[nH]c3ccccc13)N=C(Cc1ccccc1)C2
InChIKey: ZDOSUXHHEKOIDO-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory constant on human Somatostatin receptor type 3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.61, ALogP 3.7, HBA 5, HBD 3, PSA 101.09, QED 0.37
Compound (SMILES): Cc1nc(O)c2c(Sc3ccncc3)c(O)ccc2n1
InChIKey: MSGROYGVIQQFGI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 285.33, ALogP 2.9, HBA 6, HBD 2, PSA 79.13, QED 0.75
Compound (SMILES): Cc1nc(O)c2c(Sc3ccnc(C(F)(F)F)c3)c(C)ccc2n1
InChIKey: SZWQFMKAPRFHLL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 351.35, ALogP 4.52, HBA 5, HBD 1, PSA 58.9, QED 0.74
Compound (SMILES): COc1cc(Sc2c(C)ccc3nc(C)nc(O)c23)ccn1
InChIKey: YMZRSTNMMRKKKX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 313.38, ALogP 3.51, HBA 6, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: MOLQZQYMXCCLHS-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonistic activity at Prostanoid EP3 receptor in human was determined
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 288.35, ALogP 4.53, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: KEHBAKKHOWNPQM-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonistic activity at Prostanoid EP3 receptor in human was determined
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 307.18, ALogP 4.68, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: CFLNLQMTERLWTF-FTGZPIMJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 1566.93
Compound (SMILES): CC1(C)CCC[C@]2(C)c3cc4c(C(F)(F)F)cc(O)nc4cc3N[C@H]12
InChIKey: CMHJMUZTXMDMKL-SJLPKXTDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against hPR in co-transfected CV-1 cell
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 350.38, ALogP 5.22, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1C(=O)NC(=O)[C@@H]1Cc1ccc(-c2ccccc2)cc1
InChIKey: GFSZPUOGGGSOHQ-YRCZKMHPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro binding affinity for human cathepsin D.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 633.75, ALogP 3.75, HBA 6, HBD 4, PSA 140.73, QED 0.17
Compound (SMILES): NCCCc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12
InChIKey: MJZDPUZYGWOGNM-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibitory constant on human somatostatin receptor type 3
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.42, ALogP 3.95, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: IELZYFLWRMEIIC-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity of [3H]- RA to baculovirus expressed human Retinoic acid receptor gamma
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.54, ALogP 7.63, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): C[C@]12CCCC[C@H]1Nc1cc3nc(O)cc(C(F)(F)F)c3cc12
InChIKey: XEJSGXDGPYBWNF-GDBMZVCRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against hPR in co-transfected CV-1 cell
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 322.33, ALogP 4.59, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): Cc1nc(O)c2c(Sc3ccnnc3)c(C)ccc2n1
InChIKey: QAWFAVXHJJBIED-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 284.34, ALogP 2.89, HBA 6, HBD 1, PSA 71.79, QED 0.78
Compound (SMILES): Cc1nc(O)c2c(Sc3cccnc3)c(C)ccc2n1
InChIKey: RCAWALPJNVXMEF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 283.36, ALogP 3.5, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIKey: HFYASNDAIXLFTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity of [3H]- RA to baculovirus expressed human Retinoic acid receptor gamma
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 426.54, ALogP 7.18, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Sc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIKey: CXYNRDWVVCAQRD-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity of [3H]- RA to baculovirus expressed human Retinoic acid receptor gamma
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 442.61, ALogP 7.89, HBA 3, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NCC3
InChIKey: NKNDTIWWSXRMCF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against hAR androgen receptor expressed in COS cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 254.21, ALogP 2.93, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CCN(CC)CC(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: RNIMVALSZBLGMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent autophosphorylation of EGF-R in A431 cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.37, ALogP 3.65, HBA 7, HBD 3, PSA 86.2, QED 0.46
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(=O)CN(C)C
InChIKey: BPOJDIXXCVFYFB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30548
Assay: Inhibitory activity against Tachykinin receptor 1 in mouse brain using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 596.78, ALogP 3.62, HBA 6, HBD 2, PSA 84.15, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: JYEKWXODJFQZIP-HSIOXNDMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 1313.62
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCCN)C(=O)O)NC1=O
InChIKey: MRWXDNZOCJXRHP-KCSCKQEISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain homogenate
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1356.65
Compound (SMILES): O=C1/C(=C\c2c3ccccc3cc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: VOALNYMYZLUFTA-ZIRIWDLXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 529.64, ALogP 5.53, HBA 5, HBD 2, PSA 70, QED 0.27
Compound (SMILES): O=C1/C(=C/c2c3ccccc3cc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: VOALNYMYZLUFTA-ZDSHEYBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 529.64, ALogP 5.53, HBA 5, HBD 2, PSA 70, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: PGQVEJGKTHLVBA-VJFLRZMESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro inhibition of human plasmin.
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 525.64, ALogP -2.35, HBA 7, HBD 9, PSA 239.61, QED 0.08