lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)N2CCCS2(=O)=O)CC1
InChIKey: NRSIOWHLRMWLDB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467.6, ALogP 2.27, HBA 6, HBD 0, PSA 97.61, QED 0.65
Compound (SMILES): O=C(O)c1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1
InChIKey: PTOGCMYUHSNVPZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.5, ALogP 4.47, HBA 6, HBD 2, PSA 107.89, QED 0.44
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NS(C)(=O)=O)c2ccccc2)CC1
InChIKey: VOIPBAABJQZHKE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.56, ALogP 1.78, HBA 6, HBD 1, PSA 106.4, QED 0.7
Compound (SMILES): COc1ccc(CCN)cc1
InChIKey: LTPVSOCPYWDIFU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 151.21, ALogP 1.2, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): Cc1ccccc1/N=C/NO
InChIKey: JHMFRQRLRFFSIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 150.18, ALogP 1.63, HBA 2, HBD 2, PSA 44.62, QED 0.38
Compound (SMILES): CCCCc1ccc(C)c(N/C=N/O)c1
InChIKey: BLIJUBJTRKESFI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 206.29, ALogP 3.17, HBA 2, HBD 2, PSA 44.62, QED 0.34
Compound (SMILES): CCN1c2ncc(CN(C)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LXYRIXWPXWAGJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 407.91, ALogP 4.51, HBA 5, HBD 0, PSA 52.57, QED 0.6
Compound (SMILES): OC1(CCCc2ccc(-c3nnn[nH]3)cc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: MYTRYQKUDUGKTA-IOWSJCHKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 542.77, ALogP 5.31, HBA 6, HBD 2, PSA 81.17, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)[nH]n2)cc1
InChIKey: RSDHVIKBVVEOQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 534.5, ALogP 5.27, HBA 5, HBD 5, PSA 142, QED 0.21
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NS(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: GVPZXRPVKOVWNW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 503.63, ALogP 3.21, HBA 6, HBD 1, PSA 106.4, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(Nc3ccc(S(N)(=O)=O)cc3)[nH]n2)cc1F
InChIKey: UYJJLRIXIZKXPQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 362.39, ALogP 2.62, HBA 5, HBD 3, PSA 110.1, QED 0.65
Compound (SMILES): CCN1c2ncc(COc3ccc(O)cc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VSOOMDQCUKVIFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.86, ALogP 4.16, HBA 6, HBD 1, PSA 78.79, QED 0.65
Compound (SMILES): CCN1c2ncc(COc3cccc(O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: ULBJEZHPUJEVCL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.86, ALogP 4.16, HBA 6, HBD 1, PSA 78.79, QED 0.65
Compound (SMILES): CCN1c2ncc(COc3ccccc3O)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: DEISFYWLJQPQHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 410.86, ALogP 4.16, HBA 6, HBD 1, PSA 78.79, QED 0.65
Compound (SMILES): CCC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC)NC[C@@H](N)CS
InChIKey: XDPAYLCHZOZGMW-DOKCZXGGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Activity against bovine Farnesyltransferase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 531.74, ALogP 0.97, HBA 9, HBD 4, PSA 136.82, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)cc1
InChIKey: QPKLKELWAIIBCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.55, ALogP 3.27, HBA 6, HBD 4, PSA 147.04, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(Nc3ccc(S(N)(=O)=O)cc3)[nH]n2)c1
InChIKey: NBWQLTANUJBFJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.48, ALogP 1.84, HBA 6, HBD 4, PSA 147.04, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1
InChIKey: VHLDQQMWFWBWNM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 > 750 nM (pChEMBL 6.125)
Descriptors: MW 483.53, ALogP 4.56, HBA 7, HBD 1, PSA 96.89, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1
InChIKey: RKKHUCNMQPWUKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 359.37, ALogP 2.38, HBA 6, HBD 3, PSA 144.01, QED 0.47
Compound (SMILES): CCC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)NC[C@@H](N)CS
InChIKey: SIEXHGZWGJLLAC-QQFYDIPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Activity against bovine Farnesyltransferase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 517.71, ALogP 0.88, HBA 8, HBD 5, PSA 147.82, QED 0.19
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccccn1
InChIKey: GVKFCKWGWXJWMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 257.36, ALogP 2.61, HBA 2, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): CN(CCc1ccccc1)/C(S)=N\c1nccs1
InChIKey: GNIVISADJSXJMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.42, ALogP 3.23, HBA 3, HBD 1, PSA 28.49, QED 0.53
Compound (SMILES): CN(C)c1ccc(-c2cc(Nc3ccc(S(N)(=O)=O)cc3)[nH]n2)cc1
InChIKey: QUQRWNFPIAUQHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 357.44, ALogP 2.53, HBA 5, HBD 3, PSA 104.11, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3ccc(F)cc3)[nH]n2)cc1
InChIKey: NWIYVWKNSRTHFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 332.36, ALogP 2.61, HBA 4, HBD 3, PSA 100.87, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2cc(-c3cccc(Br)c3)[nH]n2)cc1
InChIKey: LIPCBHIBAKMSAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 407.29, ALogP 3.95, HBA 4, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2cc(-c3ccc(F)cc3)n[nH]2)c1
InChIKey: KTEUANCPUUWBLK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 332.36, ALogP 2.61, HBA 4, HBD 3, PSA 100.87, QED 0.68
Compound (SMILES): Nc1cccc(-c2cc(Nc3ccc(S(N)(=O)=O)cc3)[nH]n2)c1
InChIKey: GKYWYTPELQGBKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 329.39, ALogP 2.05, HBA 5, HBD 4, PSA 126.89, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc([N+](=O)[O-])ccc23)CC1
InChIKey: HNFOSLHDXLGYAL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 470.49, ALogP 4.68, HBA 7, HBD 1, PSA 113.73, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3cccc(O)c3)n[nH]2)cc1
InChIKey: PVLOKYREDKFWTF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 330.37, ALogP 2.17, HBA 5, HBD 4, PSA 121.1, QED 0.58
Compound (SMILES): COc1cccc(-c2cc(Nc3ccc(S(N)(=O)=O)cc3)[nH]n2)c1
InChIKey: WMUSBRFXXCFZTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.4, ALogP 2.48, HBA 5, HBD 3, PSA 110.1, QED 0.66
Compound (SMILES): Nc1ccc(-c2cc(Nc3ccc(S(N)(=O)=O)cc3)[nH]n2)cc1
InChIKey: QFLOEOVVFKHAFI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.39, ALogP 2.05, HBA 5, HBD 4, PSA 126.89, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3ccc(O)c(F)c3)n[nH]2)cc1
InChIKey: QVUJFGWIMPTAEH-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 36587.9 nM (pChEMBL 4.440000057220459)
Descriptors: MW 348.36, ALogP 2.31, HBA 5, HBD 4, PSA 121.1, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3ccc(Br)cc3)[nH]n2)cc1
InChIKey: OMCNPZUKTXGTFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 393.27, ALogP 3.23, HBA 4, HBD 3, PSA 100.87, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIKey: ULSDRNDLXFVDED-MSUUIHNZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Activity against human Farnesyltransferase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.48, ALogP 5.56, HBA 2, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1CC(C)CCC=C(C)C
InChIKey: DUQKWXIFKLCNNB-XUTLUUPISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 363.5, ALogP 5.1, HBA 5, HBD 1, PSA 68.12, QED 0.37
Compound (SMILES): ON/C=N/c1ccc(Cc2ccccc2)cc1
InChIKey: DLGSCKSKWYCGOZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 226.28, ALogP 2.92, HBA 2, HBD 2, PSA 44.62, QED 0.48
Compound (SMILES): COc1cccc(CCN)c1
InChIKey: WJBMRZAHTUFBGE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 151.21, ALogP 1.2, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): CCC(C)c1ccc(N/C=N/O)cc1
InChIKey: AZLFXTDKWCBSKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 192.26, ALogP 3.03, HBA 2, HBD 2, PSA 44.62, QED 0.33
Compound (SMILES): CC(C)c1ccc(N/C=N/O)cc1
InChIKey: XQHGYIOMSIVJMT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 178.24, ALogP 2.64, HBA 2, HBD 2, PSA 44.62, QED 0.32
Compound (SMILES): CCCCc1ccccc1/N=C/NO
InChIKey: AXRLOUATLDLSKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 192.26, ALogP 2.67, HBA 2, HBD 2, PSA 44.62, QED 0.43
Compound (SMILES): CCc1ccc(N/C=N/O)cc1
InChIKey: MBDCLNRSFGFOLO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 164.21, ALogP 2.08, HBA 2, HBD 2, PSA 44.62, QED 0.31
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1CC
InChIKey: NNADEQPEAWEFMV-WYMLVPIESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal membrane
Measurement: Ki = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.32, ALogP 2.74, HBA 5, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): CC12OB(C(CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H]3CCCC[C@@H]3c3ccccc3)OC1C[C@@H]1C[C@H]2C1(C)C
InChIKey: XOYRLCKACKZXAF-OEHATPNYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibitory activity against thrombin.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 563.59
Compound (SMILES): CC1C2Cc3cc(Br)c(O)c(Br)c3C1(C)CCN2Cc1ccccc1
InChIKey: DXUSWRISGSGYIE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was measured on Sigma receptor type 1 using [3H]- pentazocine as radioligand
Measurement: Ki = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 465.23, ALogP 5.64, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CCCCCCc1ccc(N/C=N/O)cc1
InChIKey: OKLABFVDVTVNBC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 220.32, ALogP 3.64, HBA 2, HBD 2, PSA 44.62, QED 0.24
Compound (SMILES): CCCOc1ccc(N/C=N/O)cc1
InChIKey: XTFQDUYGGZGGLW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 194.23, ALogP 2.3, HBA 3, HBD 2, PSA 53.85, QED 0.33
Compound (SMILES): CC1C2CC3=C(CC(=O)C=C3)C1(C)CCN2Cc1ccccc1
InChIKey: KQCFXKSRTUOXPG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 307.44, ALogP 4.13, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): C[n+]1n[nH]c(-c2ccc(CCCC3(O)CCN(C[C@H]4CN(CC5CCCCC5)C[C@@H]4c4ccccc4)CC3)cc2)n1
InChIKey: VRWSWNLSRFRDDD-AJQTZOPKSA-O
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 557.81, ALogP 4.74, HBA 5, HBD 2, PSA 72.16, QED 0.35
Compound (SMILES): CC(C)CCN1CCC2(C)c3cc(F)ccc3CC1C2C
InChIKey: QQOVHQPJWOEKRH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 289.44, ALogP 4.4, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(F)ccc3CC1C2C
InChIKey: SHBWFWVQWMKEMZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 287.42, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): N#Cc1ccc(F)c(CC/N=C(\S)Nc2ccc(Cl)cn2)c1F
InChIKey: OZXHOQRXBCCXFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.8, ALogP 3.83, HBA 3, HBD 2, PSA 61.07, QED 0.5
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1C
InChIKey: YROGWYNJERNPLM-OWBHPGMISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 283.32, ALogP 1.98, HBA 6, HBD 1, PSA 77.35, QED 0.47
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMLPWAJJCNDIFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 544.46, ALogP 2.5, HBA 5, HBD 3, PSA 153.3, QED 0.41
Compound (SMILES): CC(C)=CCN1CCC2(C)c3c(cc(Br)c(O)c3Br)CC1C2C
InChIKey: QPFOXKDUCIFHJD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was measured on Sigma receptor type 1 using [3H]- pentazocine as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.22, ALogP 5.41, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CC1C2Cc3cc(I)c(O)cc3C1(C)CCN2Cc1ccccc1
InChIKey: QNODZGKKBDKGDM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was measured on Sigma receptor type 1 using [3H]- pentazocine as radioligand
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 433.33, ALogP 4.72, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): Fc1cc(F)c(CC/N=C(\S)Nc2ccc(Cl)cn2)c(F)c1
InChIKey: FSXKIIYITCFGGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.78, ALogP 4.09, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): S=C(NCCc1ccccc1Cl)Nc1nccs1
InChIKey: KRROCUPDKUFLSH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 297.84, ALogP 3.33, HBA 3, HBD 2, PSA 36.95, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C1(C)CCN(Cc3ccccc3)C(C2)C1C
InChIKey: FTFOZMMDMFOELO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 348.49, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC1C2Cc3ccc(I)cc3C1(C)CCN2Cc1ccccc1
InChIKey: KAICFMDUDWIURZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 130.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 417.33, ALogP 5.02, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LMWHPBOLIPWZHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 545.69, ALogP 4.71, HBA 6, HBD 3, PSA 130.95, QED 0.26
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KSEAIZPIWZKAOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 517.64, ALogP 3.59, HBA 6, HBD 3, PSA 130.95, QED 0.29
Compound (SMILES): CC1C2Cc3ccc(O)c(Cl)c3C1(C)CCN2Cc1ccccc1
InChIKey: JSDXTXZRFYDVPE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was measured on Sigma receptor type 1 using [3H]- pentazocine as radioligand
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 341.88, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(C)(C)[C@H](NC[C@@H](N)CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: SWMJHZDPPZYMMV-DOADOZAASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Activity against rat Farnesyltransferase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 507.66, ALogP 0.04, HBA 7, HBD 6, PSA 167.85, QED 0.23
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ncc(Cl)s1
InChIKey: FRTOQBKWAXWZAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 297.84, ALogP 3.33, HBA 3, HBD 2, PSA 36.95, QED 0.85
Compound (SMILES): Nn1nnc2ccccc21
InChIKey: JCXKHYLLVKZPKE-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 134.14, ALogP 0.15, HBA 4, HBD 1, PSA 56.73, QED 0.52
Compound (SMILES): CC1C2Cc3cc(Cl)c(O)c(Cl)c3C1(C)CCN2Cc1ccccc1
InChIKey: VRJDMOMOIGTKNV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was measured on Sigma receptor type 1 using [3H]- pentazocine as radioligand
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 376.33, ALogP 5.42, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC1C2Cc3cc(Br)c(O)cc3C1(C)CCN2Cc1ccccc1
InChIKey: NSACQIZSURMXBW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was measured on Sigma receptor type 1 using [3H]- pentazocine as radioligand
Measurement: Ki = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.33, ALogP 4.88, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC1C2Cc3ccc(O)c(Br)c3C1(C)CCN2Cc1ccccc1
InChIKey: WHEMVNOXXPKYIS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was measured on Sigma receptor type 1 using [3H]- pentazocine as radioligand
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 386.33, ALogP 4.88, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC1C2Cc3ccc(Br)cc3C1(C)CCN2Cc1ccccc1
InChIKey: RFIKUGPYXNCFAU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 370.33, ALogP 5.17, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCN=C(N)N
InChIKey: WAHKMUICBRJFMX-OFDPWWLBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 673.9, ALogP 2.69, HBA 6, HBD 6, PSA 175.17, QED 0.1
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCN=C(N)N
InChIKey: MQURKRNLYQXFFB-DJFGLJRMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 659.88, ALogP 2.3, HBA 6, HBD 6, PSA 175.17, QED 0.1
Compound (SMILES): CC1C2Cc3ccc(NS(C)(=O)=O)cc3C1(C)CCN2Cc1ccccc1
InChIKey: PBEYSGZDOQLDOT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 384.55, ALogP 3.78, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCCCc1ccc(N/C=N/O)cc1
InChIKey: BQPCBRFOSWMALO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 192.26, ALogP 2.86, HBA 2, HBD 2, PSA 44.62, QED 0.33
Compound (SMILES): Cc1ccc(N/C=N/O)cc1
InChIKey: YXBJKUHHCYVRFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 150.18, ALogP 1.82, HBA 2, HBD 2, PSA 44.62, QED 0.29
Compound (SMILES): CN(/C(S)=N/CCc1ccccc1)c1nccs1
InChIKey: SZLHGPJAYQWUEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 277.42, ALogP 3.11, HBA 3, HBD 1, PSA 28.49, QED 0.53
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC1CCCCC1)C(C)C
InChIKey: YDVHTVDFQOLFHZ-FDXDWZSASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 769.12, ALogP 6.92, HBA 7, HBD 4, PSA 129.23, QED 0.09
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)CC(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: FMTWOXJEAYZPIZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.52, ALogP 3.12, HBA 5, HBD 1, PSA 80.46, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(N/C=N/O)cc1
InChIKey: PDFBPLZTOXIMKS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human Cytochrome P450 2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.26, ALogP 2.81, HBA 2, HBD 2, PSA 44.62, QED 0.33
Compound (SMILES): N#CC(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: ODEFWXXWTFSLEH-FBLBSCIJSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.39, ALogP 3.43, HBA 4, HBD 3, PSA 101.55, QED 0.47
Compound (SMILES): CC1C2Cc3ccc(Cl)cc3C1(C)CCN2Cc1ccccc1
InChIKey: SFRKZPDHORQPCB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 325.88, ALogP 5.06, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KMNBNUGURPHYQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 489.58, ALogP 3.08, HBA 6, HBD 3, PSA 130.95, QED 0.34
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1ccc(OC)cc1
InChIKey: OLFPSPKYBVMMQN-KNTRCKAVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 345.4, ALogP 3.51, HBA 6, HBD 1, PSA 77.35, QED 0.65
Compound (SMILES): S=C(NCCc1ccccc1)Nc1cnccn1
InChIKey: CDHPKLQOWLHDSH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 258.35, ALogP 2.01, HBA 3, HBD 2, PSA 49.84, QED 0.82
Compound (SMILES): CC1C2Cc3ccc(N)cc3C1(C)CCN2Cc1ccccc1
InChIKey: NHASLWXLZLGRMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 306.45, ALogP 3.99, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): CCOC(=O)C(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)(c1ccccc1)c1ccccc1
InChIKey: QTAOPXCZAASSDE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 496.61, ALogP 4.04, HBA 6, HBD 0, PSA 86.53, QED 0.44
Compound (SMILES): Cn1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccccc1)c1ccccc1.[Na+]
InChIKey: VYEQWFUFCKNIAT-FEAXRLLYSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.47, ALogP 2.31, HBA 7, HBD 3, PSA 121.36, QED 0.45
Compound (SMILES): Cc1cc(C(=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c2nnnn2C)c2ccc(F)c(C)c2)ccc1F.[Na+]
InChIKey: LKUCACFIKHRMRQ-ABDZOYANSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.5, ALogP 3.21, HBA 7, HBD 3, PSA 121.36, QED 0.4
Compound (SMILES): CCn1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: PRGXNXSWHFLCJT-ANNPTLPBSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 470.48, ALogP 3.07, HBA 7, HBD 3, PSA 121.36, QED 0.39
Compound (SMILES): Cc1[nH]c(-c2ccccc2)nc1CN1CCN(c2ncccn2)CC1
InChIKey: WVAKMWHEKNXRHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on human Dopamine receptor D2 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 334.43, ALogP 2.5, HBA 5, HBD 1, PSA 60.94, QED 0.79
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: YSQGAWYUGWZHJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 396.49, ALogP 2.54, HBA 3, HBD 2, PSA 93.14, QED 0.65
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC(=O)O)C(C)C
InChIKey: BJKCTKPZTBEUBV-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 730.99, ALogP 4.43, HBA 8, HBD 5, PSA 166.53, QED 0.1
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCC/N=C(/N)NC#N)C(C)C
InChIKey: CXAHVCPUQJPCIN-LTLCPEALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 770.03, ALogP 3.76, HBA 9, HBD 5, PSA 200.63, QED 0.03
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1I.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IHHGZOFOCNKNJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 550.44, ALogP 3.66, HBA 3, HBD 2, PSA 93.14, QED 0.35
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1
InChIKey: YKSPIJQUDAXYIS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 453.59, ALogP 3.87, HBA 5, HBD 1, PSA 72.26, QED 0.56
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(N)(=O)=O)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ITLJIHVUECOAHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 481.5, ALogP 0.85, HBA 5, HBD 3, PSA 153.3, QED 0.54
Compound (SMILES): O=C(O)[C@@H](C1CCCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: KQPOJCCWDXCAIU-OJDZSJEKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 488.72, ALogP 6.08, HBA 3, HBD 1, PSA 43.78, QED 0.44
Compound (SMILES): CO/C(O)=C1/C(C)=NC(C)=C(C(=O)OCc2ccccc2)C1C
InChIKey: SIPQNIXMNBZWJF-BMRADRMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.37, ALogP 3.53, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): CN(C)c1cc(F)c(CC/N=C(\S)Nc2ccc(Cl)cn2)c(F)c1
InChIKey: CTKOUWBTBJGZKA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.86, ALogP 4.02, HBA 3, HBD 2, PSA 40.52, QED 0.47
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SPYRSDPWOHNRCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 424.55, ALogP 2.26, HBA 3, HBD 2, PSA 93.14, QED 0.57
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCNC(C)=O)C(C)C
InChIKey: DFFADESXOORQHJ-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 745.01, ALogP 4.52, HBA 8, HBD 4, PSA 155.53, QED 0.09
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN)C(C)C
InChIKey: VPUOCEZDANNNKP-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 702.98, ALogP 4.34, HBA 8, HBD 4, PSA 152.45, QED 0.13
Compound (SMILES): CC(C)N1CC(=O)C(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1=O
InChIKey: ZQYURDSEXOLQFN-LBAQZLPGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Affinity for cysteine protease (Cruzipain) of Chagas' disease
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.52, ALogP 2.22, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccccc2)c1
InChIKey: CNLHZZCRCBTRHI-JGCGQSQUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Affinity for human Cathepsin K
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 570.71, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.21
Compound (SMILES): COCCN1CC(=O)C(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1=O
InChIKey: YRCROVCKXYLDOZ-LBAQZLPGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Affinity for cysteine protease (Cruzipain) of Chagas' disease
Measurement: Ki = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 467.52, ALogP 1.46, HBA 6, HBD 2, PSA 114.04, QED 0.55
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CON=C(c2ccccc2)c2ccccc2)CC1
InChIKey: AUPLSCMPTRAIEA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.55, ALogP 3.57, HBA 6, HBD 0, PSA 81.82, QED 0.4
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CS(=O)(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: ZYVSVFPTFGPEJF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 488.61, ALogP 3.3, HBA 6, HBD 0, PSA 94.37, QED 0.51
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC(=O)N(CCc2ccccc2)CC1=O)OCc1ccccc1
InChIKey: WWJXDXQVSFLZSC-AMVUTOCUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Affinity for cysteine protease (Cruzipain) of Chagas' disease
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 513.59, ALogP 3.05, HBA 5, HBD 2, PSA 104.81, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC(=O)N(CCCc2ccccc2)CC1=O)OCc1ccccc1
InChIKey: KFSSAMTWPDRZDV-GEVKEYJPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Affinity for cysteine protease (Cruzipain) of Chagas' disease
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 527.62, ALogP 3.44, HBA 5, HBD 2, PSA 104.81, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(=O)oc4ccccc4c32)cc1
InChIKey: JLDMZWPPTDNQSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 3.75, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC[N+]1([O-])CCOCC1)C(C)C
InChIKey: NQWDFBBAJJYDSQ-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 802.11, ALogP 4.69, HBA 9, HBD 4, PSA 161.52, QED 0.05
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ncccn4)CC3)c[nH]2)cc1
InChIKey: OTVQCHUIPJYASM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on human Dopamine receptor D2 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 320.4, ALogP 2.19, HBA 5, HBD 1, PSA 60.94, QED 0.8
Compound (SMILES): CCc1ncccc1C(C#N)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1
InChIKey: LZCABFWJTATQSD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 453.59, ALogP 3.73, HBA 5, HBD 1, PSA 72.26, QED 0.56
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCC/N=C(\NC#N)SC)C(C)C
InChIKey: GCGKJXUSYBJYCD-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 801.11, ALogP 5.17, HBA 10, HBD 4, PSA 174.61, QED 0.03
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCC(C)(C)N1CCOCC1)C(C)C
InChIKey: FSWKVLMGGQICRS-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 800.14, ALogP 5.06, HBA 9, HBD 4, PSA 141.7, QED 0.11
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN)C(C)C
InChIKey: YHFNCPFWZYGJIH-LTLCPEALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 716.02, ALogP 4.3, HBA 8, HBD 5, PSA 155.25, QED 0.08
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CNC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: PAFZUJLYGPQSHD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 475.54, ALogP 3.76, HBA 5, HBD 1, PSA 72.26, QED 0.56
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCN
InChIKey: GIWCVQDGNZZDBH-NRZBWZRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 645.89, ALogP 3.77, HBA 6, HBD 5, PSA 136.79, QED 0.19
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCN
InChIKey: JWKZUHLNUALVKF-BILYYPNSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 269.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 631.86, ALogP 3.38, HBA 6, HBD 5, PSA 136.79, QED 0.2
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)[C@H](CO)NC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZWUBTFGGRMNTAU-PMCHYTPCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 469.59, ALogP 2.84, HBA 6, HBD 2, PSA 92.49, QED 0.53
Compound (SMILES): O=C(OCc1ccc2c(c1)OCO2)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: WDCUHHNJZSWUFN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 491.5, ALogP 5.72, HBA 7, HBD 0, PSA 76.11, QED 0.23