lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: PQLCRZRLEMXTBT-KJMDXERQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 398.46, ALogP 1.66, HBA 5, HBD 3, PSA 104.73, QED 0.62
Compound (SMILES): CCO/C(O)=C1\C(COC)=NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
InChIKey: CAGDKJMBTLHUDF-LSDHQDQOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.46, ALogP 3.31, HBA 8, HBD 1, PSA 95.17, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)CC[C@H]1c1ccccc1
InChIKey: HCYMETTZLITVBX-MIPYOGIXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 594.71, ALogP 4.52, HBA 5, HBD 1, PSA 113.25, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1cccc(-n2ccnc2)c1
InChIKey: KELXMCLTRLFGNQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 409.49, ALogP 3.58, HBA 7, HBD 0, PSA 73.66, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cccc(Cn2ccnc2)c1
InChIKey: CQMLBXJDMVUDAY-ZBJSNUHESA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 409.49, ALogP 4.13, HBA 7, HBD 1, PSA 85.94, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1ccc(-n2ccnc2)cc1
InChIKey: CRNIOQZXORLTLC-DYTRJAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 4.07, HBA 7, HBD 1, PSA 85.94, QED 0.59
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1/C=C/c1cccc(C(=O)O)c1
InChIKey: OVSBOEANUMPMRJ-ZHACJKMWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 522.43, ALogP 8.53, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CCO/C(O)=C1\C(COCCN)=NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
InChIKey: SMAQHJDHWDHPFY-XTQSDGFTSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.5, ALogP 2.64, HBA 9, HBD 2, PSA 121.19, QED 0.35
Compound (SMILES): OC1(c2ccc(-c3cnc4ccccc4c3)cc2)CN2CCC1CC2
InChIKey: VQXSFCKXYIQZNX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.43, ALogP 3.82, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): OC1(c2ccc(-c3ccncc3)cc2)CN2CCC1CC2
InChIKey: PLLNWUDDSQLENO-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 280.37, ALogP 2.66, HBA 3, HBD 1, PSA 36.36, QED 0.92
Compound (SMILES): OC1(c2ccc(-c3ccccn3)cc2)CN2CCC1CC2
InChIKey: WFMGMCPXAIFZLZ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 280.37, ALogP 2.66, HBA 3, HBD 1, PSA 36.36, QED 0.92
Compound (SMILES): CCN1c2ncc(/C=C/C(=O)OC)cc2C(=O)N(C)c2cccnc21
InChIKey: CQGZGOVBDYINLW-BQYQJAHWSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 2.41, HBA 6, HBD 0, PSA 75.63, QED 0.63
Compound (SMILES): CCc1ccccc1NC(=O)CCN1CCN2Cc3[nH]c4ccccc4c3CC2C1
InChIKey: ULPVRDIUCGXCNO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.54, ALogP 3.8, HBA 3, HBD 2, PSA 51.37, QED 0.68
Compound (SMILES): O=C(CCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)Nc1ccccc1Cl
InChIKey: WQVJTUMDMQJVMG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 408.93, ALogP 3.89, HBA 3, HBD 2, PSA 51.37, QED 0.69
Compound (SMILES): CCN1c2ncc(CCc3cccc(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LVLYKMQPZNKKHZ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.92, ALogP 4.97, HBA 4, HBD 0, PSA 49.33, QED 0.57
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 wild-type reverse transcriptase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.4, ALogP 3.2, HBA 6, HBD 0, PSA 71.45, QED 0.71
Compound (SMILES): CC1=NC(C)=C(C(=O)OCC(C)C)C(c2cccc(-c3cccnc3)c2)/C1=C(\O)OCC(C)C
InChIKey: XGAINKATSOXWQB-SOYKGTTHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.59, ALogP 6.22, HBA 6, HBD 1, PSA 81.01, QED 0.37
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration of compound required against Caspase-1 compared to acylated dipeptides
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.43, ALogP 1.73, HBA 5, HBD 3, PSA 104.73, QED 0.66
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Br)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: TZFMRKSUIBOKIY-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 587.3, ALogP 8.98, HBA 4, HBD 1, PSA 72.56, QED 0.21
Compound (SMILES): CCc1onc(Cc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: MHRNQXJHAKWZFP-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 542.85, ALogP 8.24, HBA 4, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): OC1(c2ccc(-c3cccnc3)cc2)CN2CCC1CC2
InChIKey: ZGMLHWFYPPOXHM-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 280.37, ALogP 2.66, HBA 3, HBD 1, PSA 36.36, QED 0.92
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 wild-type reverse transcriptase.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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 wild-type reverse transcriptase.
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
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 wild-type reverse transcriptase.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 wild-type reverse transcriptase.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.91, ALogP 4.25, HBA 5, HBD 1, PSA 75.35, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cccc(-c2cccnc2)c1
InChIKey: AOQPAHOCLWJZQQ-BSYVCWPDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.48, ALogP 4.95, HBA 6, HBD 1, PSA 81.01, QED 0.54
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
InChIKey: KVUXIXWCFJWXKY-DYTRJAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane B2 production in rat whole blood.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 381.43, ALogP 3.68, HBA 7, HBD 1, PSA 85.94, QED 0.63
Compound (SMILES): CCc1onc(-c2ccccc2OC(F)(F)F)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: IHBKBMMZMOKQEI-ZHACJKMWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 543.93, ALogP 7.9, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): CC(C)CC(NC(=O)CNCC(Cc1ccccc1)c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JMCSMHDKXZIFQR-VKTRECPLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 enzyme
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
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 wild-type reverse transcriptase.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
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), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 10 nM (pChEMBL 8)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 enzyme
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
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 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.27, ALogP 4.7, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): CCc1onc(-c2c(F)cccc2C(F)(F)F)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: KBVJOBXKVIKCKQ-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 545.92, ALogP 8.16, HBA 4, HBD 1, PSA 72.56, QED 0.18
Compound (SMILES): CCc1onc(-c2c(Cl)cccc2Cl)c1COc1cc(C)c(/C=C/c2ccc(C(=O)O)cc2)c(C)c1
InChIKey: SADQPIZSLFVWFR-JLHYYAGUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 522.43, ALogP 8.28, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(NO)C1CCS(=O)(=O)N1c1ccc(-c2ccccc2)cc1
InChIKey: WEJRAOYHTAOVFY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human Matrix metalloprotease-1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human Matrix metalloprotease-1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 18820 nM (pChEMBL 4.71999979019165)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration of compound required against Caspase-7 enzyme compared to acylated dipeptides
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 enzyme
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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 wild-type reverse transcriptase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
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 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 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 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 414.46, ALogP 1.5, HBA 6, HBD 3, PSA 113.96, QED 0.56
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc(C)c1/C=C/c1ccc(C(=O)O)cc1
InChIKey: FKLQBNFDLCZHGW-JLHYYAGUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 536.46, ALogP 8.84, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc(C)c1/C=C/c1cccc(C(=O)O)c1
InChIKey: ZJZPTIZEFOUUEZ-VAWYXSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 536.46, ALogP 8.84, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CN1CCN(Cc2cccc(C(=O)NO)c2N(C)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: YYZDREAOBMTNAP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 545.06, ALogP 3.82, HBA 7, HBD 2, PSA 102.42, QED 0.33
Compound (SMILES): OC1(c2ccccc2)CN2CCC1CC2
InChIKey: ZVLGYAHPSXELHP-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 203.29, ALogP 1.6, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): c1ccc(-c2ccc(CCC3CN4CCC3CC4)cc2)cc1
InChIKey: DZTCLALNSKOSGM-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 291.44, ALogP 4.63, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C(=C\C1CN2CCC1CC2)\c1ccc(-c2ccccc2)cc1
InChIKey: OBORHRVWTIDYCG-FLIBITNWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 289.42, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccccc1-c1ccc(CN2C(C(=O)NO)CCS2(=O)=O)cc1
InChIKey: QDICWLMZEKDVEQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human Matrix metalloprotease-1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
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 wild-type reverse transcriptase.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition against Src kinase
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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: 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 = 4.38 nM (pChEMBL 8.359999656677246)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 enzyme
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 444.44, ALogP 0.81, HBA 7, HBD 4, PSA 151.26, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: NQOSTVVTVYDONQ-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 449.55, ALogP 3.54, HBA 3, HBD 3, PSA 102.5, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(Cn3ccnc3)cccc2C(=O)NO)cc1
InChIKey: AJXYMDJBIXFLCO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 enzyme
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
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 dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 313.22, ALogP 4.69, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CCN5CCOCC5)cc4)ccc23)c(Cl)cc1Cl
InChIKey: QMVFBVREBZUIDM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src protein tyrosine kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 533.46, ALogP 6.71, HBA 6, HBD 1, PSA 70.41, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cc(-c3ccc4ccccc4c3)cc2C(=O)NO)cc1
InChIKey: QAFRSDWNZLQCBN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 344.46, ALogP 3.93, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): C(=C/C1CN2CCC1CC2)\c1ccc(-c2ccccc2)cc1
InChIKey: OBORHRVWTIDYCG-DHZHZOJOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 289.42, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): N=C(N)c1ccc2c(C(=O)C(F)(F)F)c[nH]c2c1
InChIKey: AZRVNXNXIKKREH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 255.2, ALogP 2.2, HBA 2, HBD 3, PSA 82.73, QED 0.44
Compound (SMILES): CC(=O)c1c[nH]c2cc(C(=N)N)ccc12
InChIKey: GADRQFJPGCQTJE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 201.23, ALogP 1.65, HBA 2, HBD 3, PSA 82.73, QED 0.39
Compound (SMILES): N=C(N)c1ccc2[nH]c(Oc3ccc(-c4nc5cc(C(=N)N)ccc5[nH]4)cc3)nc2c1
InChIKey: DBFQFFJQCVOMPY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition constant against bovine thrombin
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for displacement of [125I]-CCK-8 from Gastrin/Cholecystokinin type B receptor in rat brain.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
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): Cn1nc2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: QENRIORRNMNJEU-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 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 195.18, ALogP -1.63, HBA 7, HBD 0, PSA 74.71, QED 0.51
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), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 418.51, ALogP 4.7, HBA 4, HBD 3, PSA 86.99, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nn(C3CCCCC3O)nc2n(CCC)c1=O
InChIKey: OBZITOASJYYTLW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.41, ALogP 1.05, HBA 8, HBD 1, PSA 94.94, QED 0.88
Compound (SMILES): CCCn1c(=O)c2c(nnn2C2CCCCC2O)n(CCC)c1=O
InChIKey: BGADFHJEBWKORI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 335.41, ALogP 1.05, HBA 8, HBD 1, PSA 94.94, QED 0.88
Compound (SMILES): O=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1[N+](=O)[O-]
InChIKey: VGFDXVSFHAMSIA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 1316 nM (pChEMBL 5.880000114440918)
Descriptors: MW 380.45, ALogP 2.67, HBA 5, HBD 1, PSA 78.72, QED 0.64
Compound (SMILES): O=C(CCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)Nc1ccccc1[N+](=O)[O-]
InChIKey: QXYZVNBLMDBTOZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.49, ALogP 3.15, HBA 5, HBD 2, PSA 94.51, QED 0.49
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), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
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), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
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 wild-type reverse transcriptase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 412.49, ALogP 2.05, HBA 5, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): OC1(C#Cc2ccc(-c3ccccc3)cc2)CN2CCC1CC2
InChIKey: MWHQFRXYYJSIFR-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 303.41, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.82
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 enzyme
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.32, ALogP 1.83, HBA 6, HBD 1, PSA 85.82, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)CC1(CC2)CN=CN1
InChIKey: NRGOCGDSGZTYDK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity towards Alpha-2B adrenergic receptor in neonatal rat lung using [3H]-RX-821002 as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 200.28, ALogP 1.85, HBA 2, HBD 1, PSA 24.39, QED 0.68
Compound (SMILES): O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
InChIKey: QJBZDBLBQWFTPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.08, ALogP 3.9, HBA 2, HBD 1, PSA 58.93, QED 0.65
Compound (SMILES): O=c1c2[nH]cnc2n(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: XKBPHTUNGWWCLP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.34, ALogP 1.92, HBA 5, HBD 1, PSA 72.68, QED 0.63
Compound (SMILES): CNC(=O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1nc2c(s1)CN(C)CC2
InChIKey: SCZNNLLAHVLZMK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 548.09, ALogP 2.2, HBA 7, HBD 1, PSA 102.92, QED 0.54
Compound (SMILES): CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)NCC(N)=O)sc2C1
InChIKey: HUPJLHISIYNDCX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 591.12, ALogP 1.05, HBA 8, HBD 2, PSA 146.01, QED 0.44
Compound (SMILES): CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)NCC(=O)N3CCOCC3)sc2C1
InChIKey: GVXHMMYLTXLYHC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 661.21, ALogP 1.43, HBA 9, HBD 1, PSA 132.46, QED 0.42
Compound (SMILES): COc1ccc(Nc2ccnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: PPOIGSDSVMYNSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R) autophosphorylation in A431 cells
Measurement: IC50 = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 340.38, ALogP 4.01, HBA 6, HBD 1, PSA 61.84, QED 0.73
Compound (SMILES): COc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: GITRKILOUAEMSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R) autophosphorylation in A431 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.35, ALogP 3.46, HBA 7, HBD 0, PSA 71.93, QED 0.68
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 = 631 nM (pChEMBL 6.199999809265137)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cc(O)ccc2C[C@H]1C
InChIKey: NOFGLLGUWQPVGG-CXAGYDPISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity of [3H]spiroperidol to striatal Dopamine receptor D2 binding sites
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[N+]1(C)CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)sc2C1.[I-]
InChIKey: DDQMRZIQAHLZTI-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 506.07, ALogP 3.23, HBA 5, HBD 0, PSA 70.58, QED 0.51
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3cccc4ncccc34)C2=O)cc1
InChIKey: BRCCXAUQKZKZAB-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 422.49, ALogP 3.25, HBA 6, HBD 1, PSA 86.84, QED 0.52
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.69, ALogP 3.29, HBA 7, HBD 5, PSA 194.53, QED 0.14
Compound (SMILES): Nc1[nH]nc2ccc(C(=O)N[C@@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c3ccccc3)cc12
InChIKey: JRWNGSOUJJAUPR-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.61, ALogP 3.57, HBA 6, HBD 5, PSA 173.06, QED 0.21
Compound (SMILES): CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)N(C)C)sc2C1
InChIKey: GGTXGRWUWSFTKQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 562.12, ALogP 2.54, HBA 7, HBD 0, PSA 94.13, QED 0.49
Compound (SMILES): CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3C(=O)NCc3ccccc3)sc2C1
InChIKey: HLKFOKYRDAMWPA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 624.19, ALogP 3.77, HBA 7, HBD 1, PSA 102.92, QED 0.35
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39