lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: OUKLJABZQLTYKG-WTYVLRPYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 455.56, ALogP 5.27, HBA 3, HBD 3, PSA 83.22, QED 0.34
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1
InChIKey: QSTYRJCRRHXXQH-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 252.31, ALogP 3.9, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: GRHRCQRYZFILJK-OKZBNKHCSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 474.56, ALogP 0.59, HBA 6, HBD 4, PSA 169.21, QED 0.17
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3cccc(C(F)(F)F)c3)[C@H]12
InChIKey: JHPRBMGWYJEVRK-ZQEOTTOMSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 492.5, ALogP 3.09, HBA 4, HBD 1, PSA 90.03, QED 0.66
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccc2ccccc2c1)c1ccccc1
InChIKey: SGQVPBVOTGCWIJ-GHRAFVERSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.62, ALogP 6.43, HBA 3, HBD 3, PSA 83.22, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: GHBUZSGLSLUJLN-WRKOCOQLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 612.69, ALogP 5.53, HBA 5, HBD 4, PSA 107.89, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C/C=C/c1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: MFSVHROQWVRSOF-IRSBYXLTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 570.73, ALogP 5.37, HBA 5, HBD 4, PSA 107.89, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cccc2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HUQXEPCMHOWNFL-GQHWFMIJSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1103.3
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2s1)c1ccccc1
InChIKey: VLGRIJJNPWVMDV-WENCNXQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 511.65, ALogP 6.49, HBA 4, HBD 3, PSA 83.22, QED 0.22
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2[C@@H](C)[C@H]2C)cc1
InChIKey: JAKUIQCTPLJMHE-OXFHBNHSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 494.64, ALogP 3.68, HBA 4, HBD 1, PSA 90.03, QED 0.65
Compound (SMILES): CCCOc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)N3CC[C@H]4[C@H]3[C@H](C)C(=O)N4C(=O)C3CC3)cc2)cc1
InChIKey: UAUWCZVUUQCUBV-QGQKXLEHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 543.66, ALogP 4.13, HBA 5, HBD 0, PSA 87.23, QED 0.49
Compound (SMILES): Cc1cccc(COC(=O)N[C@](C)(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)c2ccccc2)c1
InChIKey: SIGVSCHWYKBBFX-KCWXNJEJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 469.59, ALogP 5.58, HBA 3, HBD 3, PSA 83.22, QED 0.31
Compound (SMILES): CC(C)CC1CCCCCCc2c1oc(O)c(C(c1ccccc1)C1CC1)c2=O
InChIKey: INJRNRDIGXFCBA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.56, ALogP 6.52, HBA 3, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): COC1C(CO)OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C(O)C1O
InChIKey: RCARSYAJRLTMFI-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 487.51, ALogP 2.3, HBA 7, HBD 5, PSA 128.97, QED 0.27
Compound (SMILES): CCC1(c2cccc(C)c2)Oc2cccnc2-n2cccc2C1=O
InChIKey: HIVYLOYDYNAIIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 318.38, ALogP 4.06, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O
InChIKey: IDDIJAWJANBQLJ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 560.69, ALogP 0.92, HBA 9, HBD 6, PSA 205.84, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: ZTPYYSCZRHAURY-CEIQUHEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 545.68, ALogP 3.9, HBA 6, HBD 4, PSA 120.78, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](C(=O)NC1c2ccccc2C[C@@H]1O)C(=O)c1ccccc1
InChIKey: MSUCHQGWSGWMEP-UWLUUTEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 558.68, ALogP 4.15, HBA 6, HBD 4, PSA 124.96, QED 0.22
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccc4ccccc34)[C@H]12
InChIKey: KDXGRHMVARRQKE-YMPRXVIZSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.55, ALogP 2.83, HBA 4, HBD 0, PSA 78, QED 0.66
Compound (SMILES): CC(=O)N[C@@](C)(C(=O)N1CC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: ZWKSSXGHRSZDSR-XGHQBKJUSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro Enzyme Inhibitory activity measured against Thrombin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 430.51, ALogP -0.62, HBA 5, HBD 4, PSA 159.98, QED 0.17
Compound (SMILES): CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: VRXFDHAGFYWGHT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using N-N,diethyl-formamide as substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 327.82, ALogP 4.45, HBA 4, HBD 3, PSA 57.18, QED 0.61
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccc(Cl)cc1)c1ccccc1
InChIKey: XHMYFSCRFMFUSG-HMILPKGGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 490, ALogP 5.93, HBA 3, HBD 3, PSA 83.22, QED 0.29
Compound (SMILES): CC(C)CCC1CCCCCCc2c1oc(O)c(C(c1ccccc1)C1CC1)c2=O
InChIKey: NTGVRTZESMZGOJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.58, ALogP 6.91, HBA 3, HBD 1, PSA 50.44, QED 0.56
Compound (SMILES): CCCCC(=O)NCCc1csc2ccc(CC)cc12
InChIKey: NWKYOAKGGGPZJR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 289.44, ALogP 4.31, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cccc(N)c1)c1ccccc1
InChIKey: LNSYPULCLCVDRK-HMILPKGGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.57, ALogP 4.86, HBA 4, HBD 4, PSA 109.24, QED 0.28
Compound (SMILES): O=C1NCc2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21
InChIKey: DXQUFHKBMSFBNT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.23, ALogP 5.51, HBA 1, HBD 3, PSA 60.68, QED 0.33
Compound (SMILES): CCC(=O)NCCc1cccc2ccc(OCC3CC3)cc12
InChIKey: WBVJHSJNWUHQBK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 297.4, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)oc(=O)c12
InChIKey: RELLEYKKPPXWBI-BWNDKRECSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 385.4, ALogP 3.36, HBA 7, HBD 1, PSA 115.34, QED 0.41
Compound (SMILES): Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3ccc(NC(=O)CCN4CCCC4)cc23)cc1
InChIKey: IHUXQPBXHKKVJC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): CSc1cccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)c1
InChIKey: UIGJUBXBKNCIIG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 596.8, ALogP 6.7, HBA 7, HBD 3, PSA 89.6, QED 0.13
Compound (SMILES): CSc1ccccc1Nc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12
InChIKey: YBLQZFLNLALBCW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 596.8, ALogP 6.7, HBA 7, HBD 3, PSA 89.6, QED 0.13
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(Nc3ccc(F)cc3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: LQGJGUQFBRHVRA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 568.7, ALogP 6.12, HBA 6, HBD 3, PSA 89.6, QED 0.2
Compound (SMILES): CCCOc1ccc(C(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: SQMISRFUDDTPPL-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 467.57, ALogP 2.46, HBA 5, HBD 0, PSA 87.23, QED 0.6
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
InChIKey: RHAFCBGUNMILGM-IRNNPGBSSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 451.57, ALogP 2.8, HBA 4, HBD 0, PSA 78, QED 0.66
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIKey: VAXLEWGXMBDXEN-NYYWCZLTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.28, ALogP 4.61, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1cccc2cc(COC(=O)N[C@](C)(Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C)c3ccccc3)oc12
InChIKey: KUZZNTGRAPLLRA-PKHCJMHPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 525.61, ALogP 6.03, HBA 5, HBD 3, PSA 105.59, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)[C@@H](O)CC(CSc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: GHONSWTUVKSWOK-JITMHATOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 576.76, ALogP 5.06, HBA 6, HBD 4, PSA 107.89, QED 0.24
Compound (SMILES): O=C(Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1)c1ccccc1
InChIKey: NJRIKWLMZQREMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 443.54, ALogP 5.8, HBA 4, HBD 2, PSA 79.54, QED 0.52
Compound (SMILES): Nc1cccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3ccc(NC(=O)CCN4CCCC4)cc23)c1
InChIKey: IHNXUOPRGAZXTO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3ccc(NC(=O)CCN4CCCC4)cc23)cc1
InChIKey: IRDQGCHNDFZCAF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 593.78, ALogP 6.05, HBA 7, HBD 3, PSA 92.84, QED 0.18
Compound (SMILES): O=c1c2c(oc(O)c1C(c1ccccc1)C1CC1)C(CC1CC1)CCCCCC2
InChIKey: URMURVHVCIHPEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.54, ALogP 6.28, HBA 3, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): O=C(NCCc1csc2ccccc12)C1CCC1
InChIKey: MKGMSZVDDXZRDN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.37, ALogP 3.36, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CC(=O)NCCC1CCc2ccc(NC(C)=O)cc21
InChIKey: HUSHLBGTHCPYEJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 2.2, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CCCCCOc1ccc2cccc(CCNC(=O)CC)c2c1
InChIKey: FNPWFIFQGSYIJB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 313.44, ALogP 4.48, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1cccc(Br)c1
InChIKey: UKLJVQPVIADCAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 370.29, ALogP 5.33, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccc(C(F)(F)F)cc1
InChIKey: WGXGFDYUAPSJDQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 359.39, ALogP 5.59, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)c3ccccc3)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: BBNLIOWRWDAPAV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 754.7, ALogP 7.77, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): Cc1cc(/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)c(C)s1
InChIKey: XYAGSYNVZNLSBJ-QRGHLMKCSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 374.49, ALogP 4.13, HBA 6, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): CCCCc1nn(-c2cc(NCCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: QPOUSFRKZLMFNP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 692.67, ALogP 7.34, HBA 8, HBD 2, PSA 115.09, QED 0.13
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: CFQAEPBVILLRIS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 720.68, ALogP 7.26, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): OC1=C(C(c2ccccc2)C2CC2)COC2=C1CCCCCCC2
InChIKey: PCZCQSPJMSSYBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 324.46, ALogP 6.02, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): CCOc1ccc2cccc(CCNC(=O)CC)c2c1
InChIKey: QBRBKAVGZNBUFH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 271.36, ALogP 3.31, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCOc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: BCGDPNIAQGAMSI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 257.33, ALogP 2.92, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(C)C)C(O)CC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CAUWDHKNTABOGL-XMLFWXBDSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: The ability of the peptide to inhibit the binding of 50 pM [125I]gastrin releasing peptide to intact S-3T3 cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1155.37
Compound (SMILES): C[C@H]1CN(Cc2cccc(O)c2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: YZERBCDGNWNMJC-YCRPNKLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 338.45, ALogP 3.29, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): C[C@H]1CN(Cc2ccccc2)CC[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: CGEOEOJHYVCVCC-HRAATJIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 322.45, ALogP 3.59, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C(\c3ccccc3)c3cccs3)oc(=O)c12
InChIKey: ZTAFVQVUYGQIRT-LUYJPIOASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 422.53, ALogP 4.93, HBA 6, HBD 1, PSA 72.2, QED 0.46
Compound (SMILES): CCCCC(=O)NCCc1csc2ccc(OC)cc12
InChIKey: ZYBDZJNYFONWKO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 291.42, ALogP 3.76, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Cc1ccsc1/C=C/C(=O)N[C@@H](C)c1nc2scc(C)c2c(=O)o1
InChIKey: OUNNRESAOUHEOR-ZWNMCFTASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 360.46, ALogP 3.82, HBA 6, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): Nc1cccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)c1
InChIKey: LGQRWLQSCUSJDT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): CC(=O)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: MAPRDIJLMRLVKJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 592.74, ALogP 6.18, HBA 7, HBD 3, PSA 106.67, QED 0.14
Compound (SMILES): CN(C)c1cccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)c1
InChIKey: YCFCIZUOTBKURN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 593.78, ALogP 6.05, HBA 7, HBD 3, PSA 92.84, QED 0.18
Compound (SMILES): COC1C(CO)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)N(N)C4=O)C(O)C1O
InChIKey: JWTVUMQBSARDKR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 585.4, ALogP 2.83, HBA 9, HBD 5, PSA 163.27, QED 0.12
Compound (SMILES): COC1C(CO)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)N(O)C4=O)C(O)C1O
InChIKey: XAQRFDFZQIYNMK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 586.38, ALogP 3.35, HBA 9, HBD 5, PSA 157.48, QED 0.16
Compound (SMILES): COC1C(CO)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)N(NC=O)C4=O)C(O)C1O
InChIKey: YTYRYHWWTVEUID-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 613.41, ALogP 2.62, HBA 9, HBD 5, PSA 166.35, QED 0.15
Compound (SMILES): CCCCc1nn(-c2ccc(NC(=O)CC)cc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: QMCZEDFYGHLIQP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 740.2, ALogP 7.23, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnccn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: LRGMYIMZVWUJPR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 532.04, ALogP 5.83, HBA 7, HBD 3, PSA 109.26, QED 0.28
Compound (SMILES): CCCc1cc(CCNC(C)=O)c2cc(OC)ccc2c1
InChIKey: PCPNZTFUPSDJNK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 285.39, ALogP 3.48, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccccc1C(F)(F)F
InChIKey: OIHBSJFKSKENBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 359.39, ALogP 5.59, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CCN(CC)Cc1cccc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: QPUCYHAMXCCZFO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.87, ALogP 5.47, HBA 3, HBD 1, PSA 28.16, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cccs1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WZHTXNNKISXDFL-MGXUWTQHSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: The ability of the peptide to inhibit the binding of 50 pM [125I]gastrin releasing peptide to intact S-3T3 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1097.36
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccsc3Br)oc(=O)c12
InChIKey: QEEOIXJVMCZVIR-NWALNABHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.33, ALogP 4.27, HBA 6, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): CCCNC(=O)NCCc1csc2ccc(CC)cc12
InChIKey: CCKYKOWTMAHRFZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.43, ALogP 3.72, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccc3Cl)oc(=O)c12
InChIKey: XGFIZQRPJSCHHH-AEZGRPFRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 374.85, ALogP 4.1, HBA 5, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): COc1cccc(CN2CC[C@@](C)(c3cccc(C(N)=O)c3)[C@@H](C)C2)c1
InChIKey: NHEMVDULLQBHMJ-KSFYIVLOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.48, ALogP 3.59, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CN1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1
InChIKey: DGTRTIGZWJOVRS-HFJWLAOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human mu opioid receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.57, ALogP 4.39, HBA 4, HBD 1, PSA 64.15, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)(C)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WFFZIWVAARGKTO-LJOUGXQPSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1095.32
Compound (SMILES): CCNCCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: MCYUUUTUAAGOOT-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hematin polymerization
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 291.83, ALogP 4.08, HBA 3, HBD 2, PSA 36.95, QED 0.75
Compound (SMILES): CCC1(c2cc(F)cc(F)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: XOTGYWLVTZICLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.34, ALogP 4.64, HBA 3, HBD 0, PSA 31.23, QED 0.68
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(O)c3)n2C)n(C)c1=O
InChIKey: FJDBEAWFOVMSSI-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor of rat brain cortical membranes using [3H]CHA
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 336.35, ALogP 0.94, HBA 7, HBD 1, PSA 82.05, QED 0.72
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3cc(Cl)ccc3N2C(=O)CN)n1
InChIKey: IDWIBVZTAJAJRB-AWEZNQCLSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 318.81, ALogP 2.6, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: RZZAEVQHACUOGI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 309.41, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCCCCCOc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: UERJQJSDYBPIGF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.44, ALogP 4.48, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)CN)n1
InChIKey: UAWKJRDGSHAIJZ-AWEZNQCLSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 284.36, ALogP 1.95, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@H](C)N)n1
InChIKey: SUAYUDFEIJWHHX-NHYWBVRUSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 298.39, ALogP 2.34, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): c1ccc(COC2Cc3ccccc3C3(CCN(Cc4ccccc4)CC3)O2)cc1
InChIKey: ZAHBMJFXABWXDO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 399.53, ALogP 5.29, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): CN(C)CCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12
InChIKey: JKLMYACLSSMSBX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 545.73, ALogP 4.21, HBA 7, HBD 3, PSA 92.84, QED 0.29
Compound (SMILES): CCCCCCCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12
InChIKey: FYJJHYDYJBEYRM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 572.8, ALogP 6.62, HBA 6, HBD 3, PSA 89.6, QED 0.14
Compound (SMILES): COCCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12
InChIKey: VDFQRFWWLKQVTR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 532.69, ALogP 4.3, HBA 7, HBD 3, PSA 98.83, QED 0.24
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NC3CCCCC3)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: UGUCYDZIEHMKSK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 556.76, ALogP 5.98, HBA 6, HBD 3, PSA 89.6, QED 0.27
Compound (SMILES): CCOC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: YMCQNFKWAUISDZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 5.83 nM (pChEMBL 8.229999542236328)
Descriptors: MW 337.46, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): OC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: OEBHJVBOMQYFSW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 337.46, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COC(=O)c1cccc(COC(=O)C2=CSC3CC(=O)N23)c1
InChIKey: OBUZLDJAARGGNT-UHFFFAOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.34, ALogP 1.66, HBA 6, HBD 0, PSA 72.91, QED 0.62
Compound (SMILES): C=CCOC(=O)C1=CS[C@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIKey: OETWAMLEEAYRGS-PMVVWTBXSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 255.29, ALogP 0.47, HBA 5, HBD 1, PSA 66.84, QED 0.45
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(O)nc1ccc([N+](=O)[O-])cc12
InChIKey: QVSMHFXSOSVCTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of prostaglandin G/H synthase 1 enzyme from ram seminal vesicles by spectrophotometric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.31, ALogP 3.5, HBA 6, HBD 1, PSA 94.08, QED 0.45
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2c(oc1=O)C(C)CCCCCC2
InChIKey: URKLLKTVBBRRMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 340.46, ALogP 5.5, HBA 3, HBD 1, PSA 50.44, QED 0.8
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccc(OC)cc1
InChIKey: CRAGVFOTRKKIFB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 321.42, ALogP 4.58, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1cccc(OC)c1
InChIKey: IEMZWXPJSYEEOM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 321.42, ALogP 4.58, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): CCC1(c2ccc(C)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: LRKSZHPGBHPTGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT)
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCO)c1=O
InChIKey: FWLDDFYHEQMIGG-MDZDMXLPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human recombinant adenosine receptor A2b
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 394.43, ALogP 1.09, HBA 8, HBD 1, PSA 91.28, QED 0.61
Compound (SMILES): COC(=O)C1=CSC2CC(=O)N12
InChIKey: UETPVGCXEPEOLX-UHFFFAOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 185.2, ALogP 0.31, HBA 4, HBD 0, PSA 46.61, QED 0.44
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)CCN)n1
InChIKey: FQXAWUUGLIJJNF-HNNXBMFYSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.34, HBA 3, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): C=CCOC(=O)C1=CS[C@H]2[C@@H](CC)C(=O)N12
InChIKey: LFKUUYIWUVNJEI-XVKPBYJWSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.3, ALogP 1.5, HBA 4, HBD 0, PSA 46.61, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: LZHHKCZHWRYWOD-LFQPHHBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 536.67, ALogP 5.88, HBA 6, HBD 2, PSA 109.08, QED 0.49
Compound (SMILES): C=CCOC(=O)C1=CS[C@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)N12
InChIKey: IBHUWZMXRJUZQD-VHRDEZTHSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 297.33, ALogP 1.04, HBA 6, HBD 0, PSA 72.91, QED 0.43
Compound (SMILES): CCCNC(=O)NCCc1cccc2ccc(OC)cc12
InChIKey: ZURJQIZRGQOELY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 286.38, ALogP 3.1, HBA 2, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): COc1ccc2cc(C(C)=O)cc(CCNC(=O)C3CC3)c2c1
InChIKey: NGLDTEKCMSJMSH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 311.38, ALogP 3.12, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCCCc1nn(-c2cc(C(=O)N(C)CCCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: KYDQONSQROWLMJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 748.73, ALogP 7.39, HBA 8, HBD 1, PSA 123.37, QED 0.13
Compound (SMILES): Nc1ccccc1Nc1c2cc(NC(=O)CCN3CCCC3)ccc2nc2ccc(NC(=O)CCN3CCCC3)cc12
InChIKey: ZKZZIOIEKVPIQX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NC3CCCCC3)c3cc(NC(=O)CCN4CCCC4)ccc3nc2c1
InChIKey: KOZMBKDPRADOGA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 556.76, ALogP 5.98, HBA 6, HBD 3, PSA 89.6, QED 0.27
Compound (SMILES): CN(C)CCCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2ccc(NC(=O)CCN3CCCC3)cc12
InChIKey: PAKROSIHWVOHIZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 559.76, ALogP 4.6, HBA 7, HBD 3, PSA 92.84, QED 0.21
Compound (SMILES): CCCCc1nn(-c2ccc(N)cc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: UEJCRKHPYQQIRK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 684.14, ALogP 6.47, HBA 8, HBD 2, PSA 129.08, QED 0.16
Compound (SMILES): CCCCc1nn(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: NEEKZHLENANADV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 714.12, ALogP 6.79, HBA 9, HBD 1, PSA 146.2, QED 0.12