lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2cccnc21
InChIKey: LZPSTBKXZZSDCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 361.4, ALogP 3.2, HBA 6, HBD 0, PSA 71.45, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)OC1O)C(C)C
InChIKey: INEQQSYFBJJTKI-FQAXKGDYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration of compound required against Caspase-3 compared to acylated dipeptides
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 488.45, ALogP -3.18, HBA 9, HBD 7, PSA 237.53, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: BSVUOPHXZOKMKE-KJMDXERQSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 18560 nM (pChEMBL 4.730000019073486)
Descriptors: MW 414.46, ALogP 1.5, HBA 6, HBD 3, PSA 113.96, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: MYFXNPRKKPNIEX-MVWJYJSVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.43, ALogP 1.73, HBA 5, HBD 3, PSA 104.73, QED 0.66
Compound (SMILES): CCN1c2ncc(CCc3ccc(C)cc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: FKLCIYOEQBQJSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 406.92, ALogP 4.97, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): CCN1c2ncc(CCc3ccc4ccccc4c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: FEYLGORDRQXSPO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 442.95, ALogP 5.82, HBA 4, HBD 0, PSA 49.33, QED 0.37
Compound (SMILES): CCN1c2ncc(CCc3cccc(NC(N)=O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: RMKJJNGAUVCDBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.93, ALogP 4.15, HBA 5, HBD 2, PSA 104.45, QED 0.57
Compound (SMILES): CCN1c2ncc(CCc3ccc(N)cc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: PNXAPKQDGACYPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 407.91, ALogP 4.25, HBA 5, HBD 1, PSA 75.35, QED 0.52
Compound (SMILES): CC(C)CC(NC(=O)CNCC(Cc1ccccc1)c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JMCSMHDKXZIFQR-VKTRECPLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 481.59, ALogP 1.88, HBA 6, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): CCN1c2ncc(CCO)cc2C(=O)N(C)c2cccnc21
InChIKey: LSDLBGOYTYAGQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.35, ALogP 1.76, HBA 5, HBD 1, PSA 69.56, QED 0.93
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CCC1CCCCC1)CC(=O)N1CCCC1
InChIKey: WLZBQYXRNCNSOC-MHZLTWQESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for displacement of [3H]-L-364,718 from Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.71, ALogP 4.81, HBA 3, HBD 2, PSA 85.51, QED 0.43
Compound (SMILES): CC(C)c1cc(SC(C)(C)Sc2cc(-c3ccc(F)cc3)c(OC[C@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c2)cc(-c2ccc(F)cc2)c1OC[C@H](O)C[C@@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: DPDSARYDLMPMRV-PQEFFBFCSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 857.05, ALogP 9.1, HBA 10, HBD 6, PSA 173.98, QED 0.03
Compound (SMILES): CC(C)C(NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CHSCVUZZIURKPY-LYGRKUJNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 414.46, ALogP 1.5, HBA 6, HBD 3, PSA 113.96, QED 0.56
Compound (SMILES): [N-]=[N+]=NCc1cccc(Nc2nc3ncnc-3c(O)[nH]2)c1
InChIKey: HGLYMNPJNOVACJ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.27, ALogP 2.56, HBA 6, HBD 3, PSA 135.48, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F
InChIKey: XZIQSOZOLJJMFN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of YFP-tagged TRPC3 (unknown origin) expressed in HEK293 cells assessed as reduction carbhocol-induced receptor operated Calcium influx after 5 mins by fura-2-AM dye based assay
Measurement: IC50 = 18460 nM (pChEMBL 4.730000019073486)
Descriptors: MW 418.27, ALogP 4.7, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): O=C(NO)C1CCS(=O)(=O)N1c1ccc(-c2ccccc2)cc1
InChIKey: WEJRAOYHTAOVFY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human Matrix metalloprotease-2
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 332.38, ALogP 1.77, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(CN3C(C(=O)NO)CCS3(=O)=O)cc2)cc1
InChIKey: RNCWXNOSFWYLTA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human Matrix metalloprotease-2
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 376.43, ALogP 1.77, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O
InChIKey: CTJZWSVZYAAOKF-DYNVDGSKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 14030 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.41, ALogP 2.17, HBA 6, HBD 2, PSA 101.93, QED 0.69
Compound (SMILES): CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)C[C@H]1CC(=O)OC1O
InChIKey: XRRXSTWFJPJINX-XVMZJDAESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration of compound required against Caspase-8 enzyme compared to acylated dipeptides
Measurement: IC50 = 11960 nM (pChEMBL 4.920000076293945)
Descriptors: MW 349.38, ALogP 1.78, HBA 6, HBD 2, PSA 101.93, QED 0.73
Compound (SMILES): CC(C)CC(NC(=O)CNc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LDDAWLZYJRJPPR-VIHQBZHPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 455.51, ALogP 2.17, HBA 7, HBD 4, PSA 125.99, QED 0.4
Compound (SMILES): CCN1c2ncc(CO)cc2C(=O)N(C)c2cccnc21
InChIKey: ZCMRTFYSMQNOKC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 284.32, ALogP 1.72, HBA 5, HBD 1, PSA 69.56, QED 0.91
Compound (SMILES): CC(C)C[C@H](Nc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LAYUGMDWVAZXNL-VORVDWIASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 306.36, ALogP 1.26, HBA 5, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2cccnc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: MAEZMWCQFNXHGN-CJUKTHODSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(N)=O)c(C)c3C[C@H]2C1
InChIKey: QPRHRZPHQFTUAB-YCRPNKLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO from mouse brain homogenate Mu opioid receptor
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 353.47, ALogP 2.51, HBA 3, HBD 3, PSA 82.35, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCOCC3)cccc2C(=O)NO)cc1
InChIKey: WGMQZHYPIKBUML-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.5, ALogP 1.47, HBA 7, HBD 2, PSA 108.41, QED 0.5
Compound (SMILES): Oc1[nH]c(Nc2cccc(I)c2)nc2ncnc1-2
InChIKey: GFOFATATHOMCEM-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.12, ALogP 2.36, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): Oc1[nH]c(Nc2cccc(CBr)c2)nc2ncnc1-2
InChIKey: CWEQKRIIECOKPT-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.15, ALogP 2.65, HBA 5, HBD 3, PSA 86.72, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UVJNVVPTQWFZMT-ASCMOBCVSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 414.46, ALogP 1.5, HBA 6, HBD 3, PSA 113.96, QED 0.56
Compound (SMILES): CN1CCN(Cc2cccc(C(=O)NO)c2N(C)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: YYZDREAOBMTNAP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 545.06, ALogP 3.82, HBA 7, HBD 2, PSA 102.42, QED 0.33
Compound (SMILES): Cc1ccccc1-c1ccc(CN2C(C(=O)NO)CCS2(=O)=O)cc1
InChIKey: QDICWLMZEKDVEQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human Matrix metalloprotease-2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 360.44, ALogP 2.07, HBA 4, HBD 2, PSA 86.71, QED 0.65
Compound (SMILES): CCN1c2ncc(CCCO)cc2C(=O)N(C)c2cccnc21
InChIKey: YPXOKVIWPKXGGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 312.37, ALogP 2.15, HBA 5, HBD 1, PSA 69.56, QED 0.94
Compound (SMILES): COc1cc(Nc2ncnc3nc4cc(OC)c(OC)cc4cc23)c(Cl)cc1Cl
InChIKey: BEUFIPIFFFNNKL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase dependent cellular proliferation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.28, ALogP 5.25, HBA 7, HBD 1, PSA 78.39, QED 0.43
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VPAAYYSCJUHANG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 404.25, ALogP 5.18, HBA 6, HBD 1, PSA 76.4, QED 0.63
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OC
InChIKey: IUZCVUGIDCZCEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src Kinase at 0.1 mM ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.23, ALogP 5.17, HBA 5, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): CCN(CC)Cc1cccc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: CNEKWCSJAXATCC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.52, ALogP 2.48, HBA 6, HBD 2, PSA 99.18, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC#CCN2CCN(C)CC2)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: HEYGZWVOCCBCPY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 565.49, ALogP 2.33, HBA 7, HBD 2, PSA 102.42, QED 0.3
Compound (SMILES): CC(C)C(NC(=O)COc1ccc2ccccc2c1C(=O)O)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: ASGHIPSJIOETFI-YGXOJQJDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.44, ALogP 0.81, HBA 7, HBD 4, PSA 151.26, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(Cn3ccnc3)cccc2C(=O)NO)cc1
InChIKey: AJXYMDJBIXFLCO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.46, ALogP 1.88, HBA 7, HBD 2, PSA 113.76, QED 0.45
Compound (SMILES): CC(C)C(NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LTBPAHIEHDBOIC-ULUNDTCASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 400.43, ALogP 1.11, HBA 6, HBD 3, PSA 113.96, QED 0.6
Compound (SMILES): COC(=O)C1C2CCC(C2)CC1c1ccc(Cl)c(Cl)c1
InChIKey: FAWYJKWTZBQTRU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 313.22, ALogP 4.69, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cc(-c3ccc4ccccc4c3)cc2C(=O)NO)cc1
InChIKey: QAFRSDWNZLQCBN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 574.7, ALogP 4.21, HBA 7, HBD 2, PSA 102.42, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)NO)cc1
InChIKey: CLPQPSHMBDAYLR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 608.64, ALogP 3.95, HBA 8, HBD 2, PSA 111.65, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: XYCUMHUELFVFMY-VHKWFSQNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 498.62, ALogP 2.81, HBA 6, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1C)C[C@@]1(c3cccc(O)c3)CCN(CC)C[C@@H]1C2
InChIKey: VLKCMRCQVZUHJH-GAJHUEQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO from mouse brain homogenate Mu opioid receptor
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.5, ALogP 3.58, HBA 4, HBD 2, PSA 65.56, QED 0.79
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3c([nH]c(C(=S)N(CC)CC)c3C)C[C@H]2C1
InChIKey: OKEJUUXCJQLBBK-UQBPGWFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO from mouse brain homogenate Mu opioid receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 425.64, ALogP 4.42, HBA 3, HBD 2, PSA 42.5, QED 0.7
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1
InChIKey: LEPBHAAYNPPRRA-WMZHIEFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO from mouse brain homogenate Mu opioid receptor
Measurement: Ki = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.46, ALogP 3.93, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): N=C(N)c1ccc2[nH]c(Oc3ccc(-c4nc5cc(C(=N)N)ccc5[nH]4)cc3)nc2c1
InChIKey: DBFQFFJQCVOMPY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 410.44, ALogP 3.47, HBA 5, HBD 6, PSA 166.33, QED 0.19
Compound (SMILES): N=C(N)c1ccc(Cn2ccc3ccccc32)cc1
InChIKey: VKEKMIKRPJWXHO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition constant against bovine thrombin
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 249.32, ALogP 2.97, HBA 2, HBD 2, PSA 54.8, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2CC(=O)O)CC[C@H]1c1ccccc1
InChIKey: GQDGVXCYXSVAAW-GEIIOTBESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for displacement of [3H]-L-364,718 from Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.72, ALogP 5.51, HBA 5, HBD 1, PSA 107.46, QED 0.41
Compound (SMILES): CCN(CCOCCNC(=O)NCc1ccccc1)CC1CCCCC1
InChIKey: HRQGWHKVUGNVNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.53, ALogP 3.4, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1.[Na+]
InChIKey: OPGUJBRXGFLUTL-FVXGQCTOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.51, ALogP 4.7, HBA 4, HBD 3, PSA 86.99, QED 0.52
Compound (SMILES): CCCn1c(=O)c2c(nnn2C2CCCCC2O)n(CCC)c1=O
InChIKey: BGADFHJEBWKORI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity to A2 adenosine receptor was measured by the displacement of [3H]-CGS- 21680 in bovine brain striatal membrane
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 335.41, ALogP 1.05, HBA 8, HBD 1, PSA 94.94, QED 0.88
Compound (SMILES): CC(C)c1c(OCC(O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)nc2ccccc12.[Na+]
InChIKey: BUEGLWHUKWTRNH-XRVQSCEISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.47, ALogP 4.13, HBA 5, HBD 3, PSA 99.88, QED 0.47
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIKey: ADVZBBJOYBSROZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 405.95, ALogP 3.09, HBA 4, HBD 2, PSA 53.6, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCCOCCN(C)Cc2ccccc2)cc1
InChIKey: ZEMPGLFHJOJMQU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.53, ALogP 2.45, HBA 5, HBD 2, PSA 62.83, QED 0.47
Compound (SMILES): CCN1c2ncc(CCc3cccc(N)c3)cc2C(=O)N(C)c2cccnc21
InChIKey: PDGLHDNSYURVOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.46, ALogP 3.59, HBA 5, HBD 1, PSA 75.35, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cccc2C(=O)NO)cc1
InChIKey: YIIGCCOQJNYBNF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.55, ALogP 1.39, HBA 7, HBD 2, PSA 102.42, QED 0.49
Compound (SMILES): COC(=O)C1CCCN1Cc1cccc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: CFEKPCYWRLBSBI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.54, ALogP 1.78, HBA 8, HBD 2, PSA 125.48, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)CCc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: KYJHBJPEBQLNOM-GVLQVIKUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.49, ALogP 2.05, HBA 5, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): CC(C)C(NC(=O)COc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: WLZOCGMSLPOOIC-ULUNDTCASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.51, ALogP 1.37, HBA 8, HBD 4, PSA 160.13, QED 0.34
Compound (SMILES): Cc1ccccc1-n1c(=O)n(Cc2ccco2)c(=O)c2[nH]cnc21
InChIKey: DGOYBDKTDDCUDD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.32, ALogP 1.83, HBA 6, HBD 1, PSA 85.82, QED 0.62
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: LGQCVMYAEFTEFN-OAUYIBNBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-VUCTXSBTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](CCC(=O)OC2CCCCC2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: WNIBZUXGBCCRGR-SANMLTNESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 605.72, ALogP 3.68, HBA 7, HBD 5, PSA 194.53, QED 0.12
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](CC(=O)OC2CCCCC2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: GDZVMDRTIMYAIH-VWLOTQADSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 591.69, ALogP 3.29, HBA 7, HBD 5, PSA 194.53, QED 0.14
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: YDAKKQICDQDIOC-WQQNLHNWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 505.75, ALogP 6.41, HBA 4, HBD 0, PSA 36.02, QED 0.29
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CYJXAMPRIJGYPS-UQARTHHBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OIXQINQYMGNCII-YRVFCXMDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 1063.23
Compound (SMILES): O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O
InChIKey: XEDWWPGWIXPVRQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.22, ALogP 1.15, HBA 7, HBD 6, PSA 138.45, QED 0.36
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: YXQSLSJCYHPICP-VHSZZVNMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.62, ALogP 4.6, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CC(O)C(O)C1CNc2nc(N)nc(N)c2N1
InChIKey: NDSDGUULXHNXGA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 240.27, ALogP -1.41, HBA 8, HBD 6, PSA 142.34, QED 0.37
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: YDAKKQICDQDIOC-BIWUZHOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 505.75, ALogP 6.41, HBA 4, HBD 0, PSA 36.02, QED 0.29
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: HWJXNJUIVILBAP-UQARTHHBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 475.68, ALogP 5.38, HBA 4, HBD 0, PSA 36.02, QED 0.5
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ZMVFPDSYCFNQEK-IWHLBADBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.65, ALogP 4.99, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): O=P(O)(O)C(O)(CCNCCCOc1ccccc1)P(=O)(O)O
InChIKey: KZFMRKCPGOONMR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 369.25, ALogP 0.44, HBA 5, HBD 6, PSA 156.55, QED 0.25
Compound (SMILES): C1=CC2(CCN(CCc3cccc4ccccc34)CC2)Oc2ccccc21
InChIKey: KFOQZPZUMXHKTJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1C adrenergic receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 355.48, ALogP 5.32, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: CCHZXKUIBPNVKD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 341.37, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC1(CCN(CCc3cccc4ccccc34)CC1)CC2=O
InChIKey: KWGFRDRXXIKKIO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1C adrenergic receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.59, ALogP 4.25, HBA 5, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: GWFIDOKEVUDHAB-SWYRRKHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 435.61, ALogP 4.46, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QADGBOQVBUXZKO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Effective concentrations against Retinoic acid receptor RXR-gamma
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CYICNDXWTYTFMA-UQARTHHBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 477.69, ALogP 5.62, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PEOYUWUCKZVWCZ-UQARTHHBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C
InChIKey: ARSPFAPDBRQSDD-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 = 1446 nM (pChEMBL 5.840000152587891)
Descriptors: MW 368.9, ALogP 6.45, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Br)C(C)(C)CCC2(C)C
InChIKey: JRRBUWNHWCKPBW-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.36, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC1(CCN(CCc3ccccn3)CC1)CC2=O
InChIKey: SPDFHNLNFIMTBW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1C adrenergic receptor expressed in CHO cells
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 415.52, ALogP 2.5, HBA 6, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCOC1
InChIKey: PKJPLBXKJRGYRL-NKGNNZHESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 < 0.03 nM (pChEMBL 10.52299976348877)
Descriptors: MW 558.68, ALogP 3.5, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: CHQNQZTUBMLBST-RUZDIDTESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.63, ALogP 3.26, HBA 5, HBD 5, PSA 168.23, QED 0.16
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PVVQIDJUCGYOLM-RNHFSVANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ILKRGFKOTHKFFT-OHUGHZGNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 421.59, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PVVQIDJUCGYOLM-OHUGHZGNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): CNCC1CNc2nc(N)nc(O)c2N1
InChIKey: LHIQNSIRCHEIBK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human Nitric oxide synthase-II with 2 uM H4Bip for 30 min
Measurement: IC50 = 10570 nM (pChEMBL 4.980000019073486)
Descriptors: MW 210.24, ALogP -0.81, HBA 7, HBD 5, PSA 108.12, QED 0.43
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(N)=O)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: MOPAGBUTUMYKRR-IEGUWTFLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 393.53, ALogP 3.46, HBA 4, HBD 1, PSA 58.8, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: DACRXUMALCQYAS-JHNSYDJNSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory activity against porcine pepsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 879.07, ALogP 2.4, HBA 11, HBD 8, PSA 267.49, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: HSIRWURLJCQVII-MRHHCFRNSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory activity against porcine pepsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 813.01, ALogP 2.45, HBA 10, HBD 7, PSA 238.81, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: GAENVHATERNULE-ZEEPROBFSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory activity against porcine pepsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 827.04, ALogP 2.8, HBA 10, HBD 6, PSA 230.02, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: GTUGRJBQGCGAQL-OOAKFPIBSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory activity against porcine pepsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 826.99, ALogP 1.54, HBA 11, HBD 6, PSA 239.25, QED 0.13
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CYICNDXWTYTFMA-UAABGXCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 477.69, ALogP 5.62, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NC(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CFWRGFJCHUHGTL-RZIGYZOXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.67, ALogP 5.28, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3cccc4ccccc34)CC1)O2
InChIKey: KVIRFFFBTUTUIZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace [125I]HEAT from cloned human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 545.66, ALogP 5.29, HBA 7, HBD 1, PSA 101.74, QED 0.35
Compound (SMILES): O=C1CC2(CCN(CCc3cccc4ccccc34)CC2)Oc2ccc(NS(=O)(=O)Cc3ccccc3)cc21
InChIKey: MLGILCIYEMBRNJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1C adrenergic receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 540.69, ALogP 5.82, HBA 5, HBD 1, PSA 75.71, QED 0.32
Compound (SMILES): N=C(N)c1cccc(C(=O)NCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: VZUDBSUHPQVQIC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.51, ALogP 1.65, HBA 5, HBD 5, PSA 168.23, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: APAWDSLNWRMJAD-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.59, ALogP 2.68, HBA 5, HBD 5, PSA 168.23, QED 0.24
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NC(C)(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: XQTZSVYIDWTVDS-YZIHRLCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 449.64, ALogP 4.89, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): N=C(N)c1cccc(C(=O)N2Cc3ccc(O)cc3C[C@@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: PLMQGUCIDWXZIM-AREMUKBSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.64, ALogP 3.2, HBA 6, HBD 5, PSA 179.67, QED 0.18
Compound (SMILES): Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21
InChIKey: XLMPPFTZALNBFS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 324.77, ALogP 2.85, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2ccc3c(c2)C(=O)CC2(CCN(CCc4cccc5ccccc45)CC2)O3)c1
InChIKey: QYNFZZOONQJAIB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1C adrenergic receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 530.65, ALogP 4.42, HBA 7, HBD 1, PSA 93.53, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccn3)CC1)O2
InChIKey: XKYLWRMBNQDHDM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1C adrenergic receptor expressed in CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 415.52, ALogP 2.5, HBA 6, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: GWFIDOKEVUDHAB-YZIHRLCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.61, ALogP 4.46, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PEOYUWUCKZVWCZ-UAABGXCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCCCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: GKKULMDDWMBPTR-CDWRKOINSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory activity against porcine pepsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 883.1, ALogP 3.1, HBA 11, HBD 6, PSA 239.25, QED 0.13
Compound (SMILES): CCC(C)(N)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C
InChIKey: OQUMTPGNPJBXDI-SKVWWOFPSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory activity against porcine pepsin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 700.92, ALogP 0.55, HBA 9, HBD 9, PSA 249.28, QED 0.08
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN1CCC2(CC1)CC(=O)c1ccc(NS(C)(=O)=O)cc1O2
InChIKey: MRBDOYSYHLKZAG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1C adrenergic receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.59, ALogP 3.89, HBA 5, HBD 2, PSA 91.5, QED 0.59
Compound (SMILES): CCN(CC)c1nc(N)nc2c1NC(c1ccc(Cl)cc1)CN2
InChIKey: IPHXEBOGNDNEFM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min
Measurement: IC50 = 56660 nM (pChEMBL 4.25)
Descriptors: MW 332.84, ALogP 3.14, HBA 6, HBD 3, PSA 79.1, QED 0.8
Compound (SMILES): COc1ccccc1CCN1CCC2(CC1)CC(=O)c1ccc(NS(C)(=O)=O)cc1O2
InChIKey: QBFJWYVQWOPOQH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1C adrenergic receptor expressed in CHO cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 444.55, ALogP 3.11, HBA 6, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): O=C1c2ccccc2CC12CCN(CCc1cccc3ccccc13)CC2
InChIKey: LXIPAAJKLDMQAA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1C adrenergic receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 355.48, ALogP 4.9, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QILMPCDNRZKKIT-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 5.53, HBA 2, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): Nc1nc(NCC2CCCCC2)c2c(n1)NCC(c1ccc(Cl)cc1)N2
InChIKey: RQCRZQBYIWDMKJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min
Measurement: IC50 = 31710 nM (pChEMBL 4.5)
Descriptors: MW 372.9, ALogP 4.28, HBA 6, HBD 4, PSA 87.89, QED 0.64
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: GFHBKJYHFOVYOH-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.54, ALogP 6.92, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1CC)C(C)(C)CCC2(C)C
InChIKey: RJKMEUBHGGZRDO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.51, ALogP 6.36, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): N=C(N)c1cccc(C(=O)N2Cc3ccc(O)cc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: PLMQGUCIDWXZIM-SANMLTNESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 569.64, ALogP 3.2, HBA 6, HBD 5, PSA 179.67, QED 0.18