lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1c2ccccc2CC1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1
InChIKey: VAIYPASGHXDISO-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 482.58, ALogP 5.4, HBA 5, HBD 1, PSA 71.77, QED 0.38
Compound (SMILES): Cc1cc(OC[C@@H]2COc3ccccc32)ccc1C(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21
InChIKey: NVDILWSBQQABQM-GOSISDBHSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 473.5, ALogP 5.27, HBA 5, HBD 1, PSA 77.76, QED 0.41
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)cc2Cl)C1
InChIKey: FCMFWPCHZOKPLR-NHYWBVRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccccc2)C1
InChIKey: KOMUTRYSVZSJSV-LSDHHAIUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 215.34, ALogP 3.06, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc(F)c(F)c2)C1
InChIKey: KEIRMFURGIUOGY-SWLSCSKDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 251.32, ALogP 3.34, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1cccc([C@]23CCCC[C@H]2CN(C)C3)c1
InChIKey: NBIXVIPZQQXWBM-GOEBONIOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 245.37, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc([C@]23CCCC[C@H]2CN(C)C3)cc1
InChIKey: GVWVNROHWPGGAQ-GOEBONIOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 245.37, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc([C@]23CCCC[C@H]2CN(C)C3)cc1OC
InChIKey: ANLYZSJGJNCZJB-WMLDXEAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 275.39, ALogP 3.08, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2cccc3ccccc23)C1
InChIKey: JUHGVUXNNZSORA-LPHOPBHVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc3ccccc3c2)C1
InChIKey: BIDMNSYJUSJTRE-RBUKOAKNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-DOMZBBRYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-SWLSCSKDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-CJNGLKHVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-XJKSGUPXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2cccc3ccccc23)C1
InChIKey: JUHGVUXNNZSORA-VQIMIIECSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCOc2cccc(N(C)CCNC(C)=O)c2)c1
InChIKey: CMUDCZPLZLQTPX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 470.61, ALogP 3.07, HBA 6, HBD 2, PSA 83.14, QED 0.39
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCOc2cccc(N(C)CCNC(C)=O)c2)c1
InChIKey: BEXBBEIMOAMOKQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 484.64, ALogP 3.46, HBA 6, HBD 2, PSA 83.14, QED 0.36
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCOc2cccc(N(C)CCNC(C)=O)c2)c1
InChIKey: DFPDWFNHZZYSAR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 498.67, ALogP 3.85, HBA 6, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCCCOc2cccc(N(C)CCNC(C)=O)c2)c1
InChIKey: HSKFGVAUVAZJHU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 526.72, ALogP 4.63, HBA 6, HBD 2, PSA 83.14, QED 0.26
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCCCCCOc2cccc(N(C)CCNC(C)=O)c2)c1
InChIKey: CSYHTWOXKJJDTE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 554.78, ALogP 5.41, HBA 6, HBD 2, PSA 83.14, QED 0.2
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCOc2ccccc2)c1
InChIKey: JVFLADOUQKKLCI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 384.52, ALogP 4.28, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): COc1cccc(N(CCCCCCN(CCNC(C)=O)c2cccc(OC)c2)CCNC(C)=O)c1
InChIKey: KDFCFLWJPBQHOA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 498.67, ALogP 3.85, HBA 6, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): COc1cccc(N(CCCCCCCCCCN(CCNC(C)=O)c2cccc(OC)c2)CCNC(C)=O)c1
InChIKey: JVCHGAWTQLVAJX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 554.78, ALogP 5.41, HBA 6, HBD 2, PSA 83.14, QED 0.2
Compound (SMILES): COc1cccc(N(CCNC(C)=O)C(=O)CCCCC(=O)N(CCNC(C)=O)c2cccc(OC)c2)c1
InChIKey: UYOBDANEOAVGCG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 526.63, ALogP 2.9, HBA 6, HBD 2, PSA 117.28, QED 0.34
Compound (SMILES): C[C@]1(O)C[C@@H](O)[C@](O)(CC=O)[C@@H]1C=O
InChIKey: NZSTVWVZQPBFHU-HXFLIBJXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 incubated for 10 mins by enzyme immunoassay
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 202.21, ALogP -1.36, HBA 5, HBD 3, PSA 94.83, QED 0.49
Compound (SMILES): O=C(O)c1cccc(OCc2ccccc2)c1O
InChIKey: ATYBTOZURWXNTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 2.67, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): O=C(O)c1cccc(OCc2ccc(F)cc2)c1O
InChIKey: FPADDXOYROHZDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.24, ALogP 2.81, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): O=C(O)c1cccc(OCc2ccc3ccccc3c2)c1O
InChIKey: IDZYGDGSFWXJLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 3.82, HBA 3, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): O=C(O)c1ccc(OCc2ccccc2)cc1O
InChIKey: JHMFYEFDCDOWFB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 2.67, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): O=C(O)c1ccc(OCc2ccc(F)cc2)cc1O
InChIKey: AOPQKRFXKIDKRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.24, ALogP 2.81, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): O=C(O)c1cc(OCc2ccccc2)ccc1O
InChIKey: PNERJPORNFOLIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 2.67, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): O=C(O)c1cc(OCc2ccc(F)cc2)ccc1O
InChIKey: MJEGYLQEYXWWOV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.24, ALogP 2.81, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): O=C(O)c1c(O)cccc1OCc1ccc(F)cc1
InChIKey: ONZKVYCAPPOXFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.24, ALogP 2.81, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): O=C(O)c1c(O)cccc1OCc1ccc2ccccc2c1
InChIKey: GCKMCFCSUIXFIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 3.82, HBA 3, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): O=C(NO)c1cccc(OCc2ccc(F)cc2)c1O
InChIKey: RKZRGPUYXZZRTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.25, ALogP 2.23, HBA 4, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(OCc2ccc(F)cc2)cc1O
InChIKey: DXGYRBRMCOHKPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.25, ALogP 2.23, HBA 4, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): O=C(NO)c1cc(OCc2ccc(F)cc2)ccc1O
InChIKey: OPESRDPOIUTJAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.25, ALogP 2.23, HBA 4, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): O=C(NO)c1c(O)cccc1OCc1ccc(F)cc1
InChIKey: RRHLMCDVAVYJBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.25, ALogP 2.23, HBA 4, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): O=C(NCc1cccc2ccccc12)c1cccc(O)c1O
InChIKey: PXESAEFQNYWVQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.32, ALogP 3.18, HBA 3, HBD 3, PSA 69.56, QED 0.65
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1cccc(O)c1O
InChIKey: BRTREFOFOMZSTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.24, ALogP 2.31, HBA 3, HBD 3, PSA 69.56, QED 0.76
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
InChIKey: UKYNXVIHWHYXJK-GAQUOPITSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressing human HEK293 cells to human CD4/CCR5 receptor expressing HOS cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 590.77, ALogP 4.24, HBA 6, HBD 3, PSA 111.21, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(N)(=O)=O)cc3)cc1)CC2.Cl
InChIKey: NZZFGBQSAXBDFB-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressing human HEK293 cells to human CD4/CCR5 receptor expressing HOS cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 612.79, ALogP 3.53, HBA 7, HBD 3, PSA 142.27, QED 0.37
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(S(C)(=O)=O)cc3)cc1)CC2.Cl
InChIKey: FRPOWJMANFYJQV-GAQUOPITSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 611.81, ALogP 4.29, HBA 7, HBD 2, PSA 116.25, QED 0.41
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc1)CC2.Cl
InChIKey: XQWKTWZVUZIMCP-GAQUOPITSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressing human HEK293 cells to human CD4/CCR5 receptor expressing HOS cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 626.82, ALogP 4.25, HBA 7, HBD 3, PSA 128.28, QED 0.34
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: JKFALRXDFFXYQN-JUJAXGASSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 537.66, ALogP 3.66, HBA 6, HBD 3, PSA 119.41, QED 0.42
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: MWNFTMAINRNCBQ-JUJAXGASSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 535.64, ALogP 3.41, HBA 6, HBD 3, PSA 119.41, QED 0.43
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: IUWVDXJFXGAQBQ-CNZCJKERSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressing human HEK293 cells to human CD4/CCR5 receptor expressing HOS cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 549.67, ALogP 3.8, HBA 6, HBD 3, PSA 119.41, QED 0.41
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: SRDDWTSYYBZRSG-LTRMXRMOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressing human HEK293 cells to human CD4/CCR5 receptor expressing HOS cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 563.7, ALogP 4.19, HBA 6, HBD 3, PSA 119.41, QED 0.4
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: CPAYMNDBQBTOQM-GAQUOPITSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressing human HEK293 cells to human CD4/CCR5 receptor expressing HOS cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 591.75, ALogP 4.97, HBA 6, HBD 3, PSA 119.41, QED 0.33
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@@H](O)C2CCC(O)CC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: GDQFHPFFPSAGJP-IBOSYIPXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 593.72, ALogP 3.55, HBA 7, HBD 4, PSA 139.64, QED 0.33
Compound (SMILES): CN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: GCDVSVOUBIPJFS-JUJAXGASSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 535.64, ALogP 3.41, HBA 6, HBD 3, PSA 119.41, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4C)cc2)cc1.Cl
InChIKey: PCKDARFNONKALR-CNZCJKERSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 548.68, ALogP 3.07, HBA 6, HBD 3, PSA 111.21, QED 0.49
Compound (SMILES): CCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: IILJEIUMLGUGHW-CNZCJKERSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 549.67, ALogP 3.8, HBA 6, HBD 3, PSA 119.41, QED 0.46
Compound (SMILES): CCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
InChIKey: JEHLDWLKIRQMSR-LTRMXRMOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 562.71, ALogP 3.46, HBA 6, HBD 3, PSA 111.21, QED 0.45
Compound (SMILES): CCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: FJEZGBOYBGOPLQ-LTRMXRMOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 563.7, ALogP 4.19, HBA 6, HBD 3, PSA 119.41, QED 0.42
Compound (SMILES): CCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
InChIKey: FNAGOPQVBGMMDV-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressing human HEK293 cells to human CD4/CCR5 receptor expressing HOS cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 576.74, ALogP 3.85, HBA 6, HBD 3, PSA 111.21, QED 0.42
Compound (SMILES): CCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
InChIKey: VBKPFAQWQPMRHI-XBPPRYKJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressing human HEK293 cells to human CD4/CCR5 receptor expressing HOS cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 604.79, ALogP 4.63, HBA 6, HBD 3, PSA 111.21, QED 0.32
Compound (SMILES): CCCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
InChIKey: UMLINPKBOXDTPQ-JOVGIXRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressing human HEK293 cells to human CD4/CCR5 receptor expressing HOS cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 618.82, ALogP 5.02, HBA 6, HBD 3, PSA 111.21, QED 0.29
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4CCOC)cc2)cc1.Cl
InChIKey: XRCZOELOVBGMTE-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressing human HEK293 cells to human CD4/CCR5 receptor expressing HOS cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 592.74, ALogP 3.09, HBA 7, HBD 3, PSA 120.44, QED 0.39
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4CC(F)(F)F)cc2)cc1.Cl
InChIKey: HWYNZZOQTIYMBG-CNZCJKERSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 616.68, ALogP 4, HBA 6, HBD 3, PSA 111.21, QED 0.41
Compound (SMILES): CCCCN1C(=O)C(C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: ANOHHYWFJGBLHV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 463.62, ALogP 4.6, HBA 4, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2ccc3ccccc3c2)C1
InChIKey: BIDMNSYJUSJTRE-MOPGFXCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Clc1ccc([C@]23CCCC[C@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-SMDDNHRTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-RISCZKNCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-BXUZGUMPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-GXFFZTMASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCC[C@@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-MFKMUULPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): c1ccc2cc([C@]34CCC[C@H]3CNC4)ccc2c1
InChIKey: KZCROLYCBADBTI-DLBZAZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 237.35, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): c1ccc2cc([C@@]34CCC[C@@H]3CNC4)ccc2c1
InChIKey: KZCROLYCBADBTI-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 237.35, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-SMDDNHRTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc(F)c(F)c2)C1
InChIKey: ITPUGBSWGNTRDI-SMDDNHRTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 237.29, ALogP 2.95, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1ccc([C@]23CCC[C@H]2CN(C)C3)cc1
InChIKey: OQMBCBJEQWFPSN-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 231.34, ALogP 2.68, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1cccc([C@]23CCC[C@H]2CN(C)C3)c1
InChIKey: ZUYOKFFWVNAACC-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 231.34, ALogP 2.68, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2cc(Cl)cc(Cl)c2)C1
InChIKey: KXQVOLBRJCPHMW-HZMBPMFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc3ccccc3c2)C1
InChIKey: QSOVYEIFTQKDEW-ZWKOTPCHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 251.37, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@H]2CCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-RISCZKNCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@H]2CCC[C@@]2(c2ccc3ccccc3c2)C1
InChIKey: QSOVYEIFTQKDEW-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 251.37, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: CHWUQEOFMAPDHN-BBRMVZONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 298.26, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: CHWUQEOFMAPDHN-CZUORRHYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 298.26, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Clc1ccc(C[C@]23CCCC[C@H]2CNC3)cc1Cl
InChIKey: MEAWOAPXKTVYPU-WFASDCNBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 284.23, ALogP 4.32, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): Clc1ccc(C[C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: MEAWOAPXKTVYPU-IUODEOHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at SERT expressed in HEK293 cells
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 284.23, ALogP 4.32, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): O=C(NC(c1ccco1)c1cc(Cl)c2cccnc2c1O)c1ccccc1
InChIKey: NCZBHATWWRNOGP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 378.82, ALogP 4.71, HBA 4, HBD 2, PSA 75.36, QED 0.54
Compound (SMILES): CCC(=O)NC(C1=C(O)C2NCCCC2C(Cl)=C1)c1ccco1
InChIKey: FMQNNZFTQVYAJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 336.82, ALogP 3.16, HBA 4, HBD 3, PSA 74.5, QED 0.79
Compound (SMILES): O=C(NCc1ccc2[nH]ccc2c1)c1cccc(O)c1O
InChIKey: HCKLWDYYGDVKOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 2.51, HBA 3, HBD 4, PSA 85.35, QED 0.56
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cccc(O)c1O
InChIKey: LVETVUNDZCUBFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 2.55, HBA 3, HBD 4, PSA 85.35, QED 0.56
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)c1cccc(O)c1O
InChIKey: XPGCANYDXSFIBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 2.83, HBA 3, HBD 4, PSA 85.35, QED 0.54
Compound (SMILES): O=C(NCc1cccs1)c1cccc(O)c1O
InChIKey: NODYNALMEDTXPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 249.29, ALogP 2.09, HBA 4, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1cccc(O)c1O
InChIKey: WRMAZDODOLZIPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 233.22, ALogP 1.62, HBA 4, HBD 3, PSA 82.7, QED 0.7
Compound (SMILES): O=C(NCc1ccc(-c2cccs2)cc1)c1cccc(O)c1O
InChIKey: QJGYSGYCDGXSAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.39, ALogP 3.76, HBA 4, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): O=C(NC1CCNCC1)c1cccc(O)c1O
InChIKey: DIFHWCKQWATHHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 0.58, HBA 4, HBD 4, PSA 81.59, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)c1cccc(O)c1O
InChIKey: NDCZAUHBHXSZKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.28, ALogP 2.16, HBA 3, HBD 3, PSA 69.56, QED 0.69
Compound (SMILES): O=C(NCC1CCCCC1)c1cccc(O)c1O
InChIKey: SPRQDHZLXJCZBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.31, ALogP 2.41, HBA 3, HBD 3, PSA 69.56, QED 0.72
Compound (SMILES): CNC(=O)Cc1ccccc1CNC(=O)c1cccc(O)c1O
InChIKey: FTUQTIRNLDMXFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.34, ALogP 1.32, HBA 4, HBD 4, PSA 98.66, QED 0.63
Compound (SMILES): CNC(=O)c1cc(F)ccc1CNC(=O)c1cccc(O)c1O
InChIKey: SUUDWLMUXGPHRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.3, ALogP 1.53, HBA 4, HBD 4, PSA 98.66, QED 0.64
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)cc(O)c1O
InChIKey: BKYYWECPKGDFRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.45, ALogP 2.34, HBA 5, HBD 3, PSA 106.94, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1cc(O)c(O)c(C(=O)NCc2ccc(F)cc2)c1
InChIKey: YEKXMQRKLWFXJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP 1.08, HBA 5, HBD 4, PSA 115.73, QED 0.6
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cc(O)c(O)c(C(=O)NCc2ccc(F)cc2)c1
InChIKey: UTBMDOJPVGNCOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 396.44, ALogP 2.24, HBA 5, HBD 4, PSA 115.73, QED 0.58
Compound (SMILES): O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCCCC2)cc(O)c1O
InChIKey: YEZXHUHEKFJYFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.42, ALogP 1.8, HBA 6, HBD 3, PSA 120.08, QED 0.68
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)c1cc(S(=O)(=O)N2CCCCC2)cc(O)c1O
InChIKey: OEHDCPAOGXJLLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.46, ALogP 3.22, HBA 5, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(NCC1CCCCC1)c1cc(S(=O)(=O)N2CCCCC2)cc(O)c1O
InChIKey: VDCGDNBYSNOXSC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 396.51, ALogP 2.58, HBA 5, HBD 3, PSA 106.94, QED 0.66
Compound (SMILES): O=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCCCC2)cc(O)c1O
InChIKey: MSLNWVWGUHPZHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.49, ALogP 2.26, HBA 6, HBD 3, PSA 106.94, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1cc(O)c(O)c(C(=O)NCc2ccc(F)cc2)c1
InChIKey: IHJWTQLQZHXXFG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.36, ALogP 1.54, HBA 5, HBD 4, PSA 115.73, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(O)c(O)c(C(=O)NCc2ccc(F)cc2)c1
InChIKey: SCSNDPNNHFAYII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 318.3, ALogP 2.13, HBA 4, HBD 4, PSA 98.66, QED 0.51
Compound (SMILES): N#Cc1cc(O)c(O)c(C(=O)NCc2ccc(F)cc2)c1
InChIKey: GDXITIFCBKXVPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 286.26, ALogP 2.04, HBA 4, HBD 3, PSA 93.35, QED 0.75
Compound (SMILES): CN(C)Cc1ccc(C(=O)NCc2ccc(F)cc2)c(O)c1O
InChIKey: RBSMCBOYYQXMSE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 2.23, HBA 4, HBD 3, PSA 72.8, QED 0.74
Compound (SMILES): CN(C)Cc1ccc(C(=O)NCc2ccco2)c(O)c1O
InChIKey: HGAHWFJLKVNZSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.32, ALogP 1.68, HBA 5, HBD 3, PSA 85.94, QED 0.73