lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(Cc2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)cc1
InChIKey: WAKMHBIFKMXZJM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.52, ALogP 4.36, HBA 5, HBD 4, PSA 122.24, QED 0.28
Compound (SMILES): NC(CO)(CCc1ccc(Oc2ccc(Cc3ccc(F)cc3)cc2)cc1)COP(=O)(O)O
InChIKey: FIFGRELOBFINTE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 475.45, ALogP 3.94, HBA 5, HBD 4, PSA 122.24, QED 0.31
Compound (SMILES): NC(CO)(CCc1ccc(Oc2ccc(Cc3ccc(Cl)cc3)cc2)cc1)COP(=O)(O)O
InChIKey: LUGXTNVFSDBPSU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 491.91, ALogP 4.45, HBA 5, HBD 4, PSA 122.24, QED 0.29
Compound (SMILES): NC(CO)(CCc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1)COP(=O)(O)O
InChIKey: JHTPQCOTXGYJJB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 443.44, ALogP 3.88, HBA 5, HBD 4, PSA 122.24, QED 0.35
Compound (SMILES): CCc1ccc(-c2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)cc1
InChIKey: FQOXAUYSUIIHDS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 471.49, ALogP 4.44, HBA 5, HBD 4, PSA 122.24, QED 0.31
Compound (SMILES): COc1cccc(-c2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)c1
InChIKey: HQABKOHNPIUBPY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 473.46, ALogP 3.89, HBA 6, HBD 4, PSA 131.47, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OCCCN1CCOCC1
InChIKey: MHZQGPLDTLQICR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 631.06, ALogP 6.8, HBA 8, HBD 3, PSA 109.87, QED 0.16
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OCCCN1CCOCC1
InChIKey: QJVCNHYCOKNFLA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 631.06, ALogP 6.8, HBA 8, HBD 3, PSA 109.87, QED 0.16
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)c2cc1OCCCN1CCOCC1
InChIKey: FOUAIICDWNVJON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.05, ALogP 5.92, HBA 8, HBD 3, PSA 109.87, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)Nc4cccc(C)c4)c3)c2cc1OCCCN1CCOCC1
InChIKey: IYMACANHMZIKLK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 542.64, ALogP 5.44, HBA 8, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): O=C(Nc1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)c1)Nc1ccc(F)c(Cl)c1
InChIKey: GETNIGWOTOBHPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 = 3315 nM (pChEMBL 5.480000019073486)
Descriptors: MW 551.02, ALogP 5.91, HBA 7, HBD 3, PSA 100.64, QED 0.22
Compound (SMILES): O=C(Nc1cccc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: PJJYEJOYFHFLRW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 644.1, ALogP 6.07, HBA 8, HBD 4, PSA 114.88, QED 0.15
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncnc2c1
InChIKey: YLTIESVKMHXFAD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 603.04, ALogP 6.77, HBA 7, HBD 4, PSA 111.64, QED 0.13
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)ncnc2c1
InChIKey: ZBXDUDJPTQSVHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 553.04, ALogP 5.89, HBA 7, HBD 4, PSA 111.64, QED 0.16
Compound (SMILES): Nc1nccc(-c2cn(C(=O)N3CCOCC3)c3ccc(Br)cc23)n1
InChIKey: PTQHCVXFSMUUIH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of Dyrk2 (unknown origin) using Woodtide as substrate after 30 mins by P81 membrane assay in presence of [33P]-g-ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.25, ALogP 2.74, HBA 6, HBD 1, PSA 86.27, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(OCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: ZBDJVAWCXMWMPS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human D4 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 468.57, ALogP 3.86, HBA 5, HBD 2, PSA 69.83, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(OCCOCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: XBXRQMKJBILPOM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 512.63, ALogP 3.87, HBA 6, HBD 2, PSA 79.06, QED 0.32
Compound (SMILES): OC[C@@H](O)CN1[C@@H](CCc2cccc(F)c2)CCC[C@H]1CCc1cccc(F)c1
InChIKey: BKWPMHODLGTZRK-VXNXHJTFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 403.51, ALogP 4.11, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccccc1CC[C@H]1CCC[C@@H](CCc2ccccc2OC)N1C[C@@H](O)CO
InChIKey: UVZZHSMUFUFPNI-TZRRMPRUSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 427.59, ALogP 3.85, HBA 5, HBD 2, PSA 62.16, QED 0.57
Compound (SMILES): COc1ccccc1CC[C@H]1CCC[C@@H](CCc2ccccc2OC)N1C[C@H](O)CO
InChIKey: UVZZHSMUFUFPNI-VXNXHJTFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 427.59, ALogP 3.85, HBA 5, HBD 2, PSA 62.16, QED 0.57
Compound (SMILES): COc1cccc(CC[C@H]2CCC[C@@H](CCc3cccc(OC)c3)N2C[C@@H](O)CO)c1
InChIKey: OEDHHXRUTGINKU-TZRRMPRUSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 427.59, ALogP 3.85, HBA 5, HBD 2, PSA 62.16, QED 0.57
Compound (SMILES): COc1cccc(CC[C@H]2CCC[C@@H](CCc3cccc(OC)c3)N2C[C@H](O)CO)c1
InChIKey: OEDHHXRUTGINKU-VXNXHJTFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 427.59, ALogP 3.85, HBA 5, HBD 2, PSA 62.16, QED 0.57
Compound (SMILES): COc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC)cc3)N2C[C@H](O)CO)cc1
InChIKey: ZUFHEOXKGIZZGE-VXNXHJTFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 427.59, ALogP 3.85, HBA 5, HBD 2, PSA 62.16, QED 0.57
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2ccc(Cl)cc2Cl)CCC[C@H]1CCc1ccc(Cl)cc1Cl
InChIKey: QZTIHPDSTDDSTG-BHIFYINESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 505.31, ALogP 6.44, HBA 3, HBD 2, PSA 43.7, QED 0.41
Compound (SMILES): OC[C@@H](O)CN1[C@@H](CCc2ccc(Cl)cc2Cl)CCC[C@H]1CCc1ccc(Cl)cc1Cl
InChIKey: QZTIHPDSTDDSTG-BDTNDASRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 505.31, ALogP 6.44, HBA 3, HBD 2, PSA 43.7, QED 0.41
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2cccc3ccccc23)CCC[C@H]1CCc1cccc2ccccc12
InChIKey: XSZBXGUXFAAAHF-DYIKCSJPSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 467.65, ALogP 6.13, HBA 3, HBD 2, PSA 43.7, QED 0.31
Compound (SMILES): OC[C@@H](O)CN1[C@@H](CCc2cccc3ccccc23)CCC[C@H]1CCc1cccc2ccccc12
InChIKey: XSZBXGUXFAAAHF-JBOQNHBVSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.65, ALogP 6.13, HBA 3, HBD 2, PSA 43.7, QED 0.31
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2ccc(-c3ccccc3)cc2)CCC[C@H]1CCc1ccc(-c2ccccc2)cc1
InChIKey: OXQNPKNPAXQQDM-ZTJXOPACSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 519.73, ALogP 7.16, HBA 3, HBD 2, PSA 43.7, QED 0.22
Compound (SMILES): OC[C@@H](O)CN1[C@@H](CCc2ccc(-c3ccccc3)cc2)CCC[C@H]1CCc1ccc(-c2ccccc2)cc1
InChIKey: OXQNPKNPAXQQDM-PDHQKIGBSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 90200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 519.73, ALogP 7.16, HBA 3, HBD 2, PSA 43.7, QED 0.22
Compound (SMILES): FC(F)Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC(F)F)cc3)N2)cc1
InChIKey: WPGOTDPKHJDREQ-KDURUIRLSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 425.47, ALogP 5.97, HBA 3, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2ccc(OC(F)F)cc2)CCC[C@H]1CCc1ccc(OC(F)F)cc1
InChIKey: JDIYZVAESGYWEP-BHIFYINESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 499.55, ALogP 5.03, HBA 5, HBD 2, PSA 62.16, QED 0.38
Compound (SMILES): COc1ccc(F)c(CC[C@H]2CCC[C@@H](CCc3cc(OC)ccc3F)N2)c1
InChIKey: COSNXCDOPUUJFF-KDURUIRLSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 389.49, ALogP 5.06, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): COc1ccc(F)c(CC[C@H]2CCC[C@@H](CCc3cc(OC)ccc3F)N2C[C@@H](O)CO)c1
InChIKey: RJEJEHBFIRBMMD-BHIFYINESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 463.57, ALogP 4.12, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): Fc1cc(F)cc(CC[C@H]2CCC[C@@H](CCc3cc(F)cc(F)c3)N2)c1
InChIKey: LHHBKXHRLUHBQZ-OYRHEFFESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 365.41, ALogP 5.32, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2cc(F)cc(F)c2)CCC[C@H]1CCc1cc(F)cc(F)c1
InChIKey: RRTPLPASSONBOX-TZRRMPRUSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 439.49, ALogP 4.38, HBA 3, HBD 2, PSA 43.7, QED 0.57
Compound (SMILES): COc1ccc(C[C@H]2CCC[C@@H](Cc3ccc(OC)cc3)N2)cc1
InChIKey: RTSKVABGOLWVIP-KDURUIRLSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 325.45, ALogP 4, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): COc1ccc(C[C@H]2CCC[C@@H](Cc3ccc(OC)cc3)N2C[C@@H](O)CO)cc1
InChIKey: ZZXCNZZWIIDXSS-BHIFYINESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 399.53, ALogP 3.07, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12
InChIKey: UYBRROMMFMPJAN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human recombinant biotinylated BRD9 compound treated in PBS buffer by FAC-MS analysis
Measurement: Kd = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 404.45, ALogP 2.35, HBA 8, HBD 2, PSA 127.58, QED 0.67
Compound (SMILES): Cc1nnc2c(NC(=O)OC(C)(C)C)cc(-c3ccccc3)nn12
InChIKey: NEHJFRSLCBCUGH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human recombinant biotinylated BRD9 compound treated in PBS buffer by FAC-MS analysis
Measurement: Kd = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 325.37, ALogP 3.45, HBA 6, HBD 1, PSA 81.41, QED 0.78
Compound (SMILES): Clc1cccc(Nc2ccnc3[nH]c4ccc(Br)cc4c23)c1
InChIKey: HRBOFBDIESILOZ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.65, ALogP 5.88, HBA 2, HBD 2, PSA 40.71, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ccnc3[nH]c4ccc(Br)cc4c23)c1
InChIKey: UGAAWODPRRSBJP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 383.2, ALogP 5.13, HBA 4, HBD 2, PSA 83.85, QED 0.38
Compound (SMILES): CC(=O)c1ccc2[nH]c3nccc(Nc4cccc([N+](=O)[O-])c4)c3c2c1
InChIKey: VCHPXQWCAXPYAS-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 346.35, ALogP 4.57, HBA 5, HBD 2, PSA 100.92, QED 0.32
Compound (SMILES): CC(=O)c1ccc2[nH]c3nccc(Nc4cccc(N)c4)c3c2c1
InChIKey: UGBJNFSYCKUYJU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant GST-fused HER2 expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 316.36, ALogP 4.24, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): CC(=O)c1ccc2[nH]c3nccc(Nc4cccc(Cl)c4)c3c2c1
InChIKey: AUUINTJCBZOBLI-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 335.79, ALogP 5.32, HBA 3, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): Oc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
InChIKey: RXPZOSHFGJWSLQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK1 (unknown origin) using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 275.31, ALogP 4.17, HBA 3, HBD 3, PSA 60.94, QED 0.51
Compound (SMILES): Clc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
InChIKey: CEZMWLPQGCFDGW-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 293.76, ALogP 5.11, HBA 2, HBD 2, PSA 40.71, QED 0.54
Compound (SMILES): COc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCOCC5)cc4c23)c1
InChIKey: IWZKDJIORIJLPV-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 438.51, ALogP 3.49, HBA 6, HBD 2, PSA 96.55, QED 0.5
Compound (SMILES): CCOc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCOCC5)cc4c23)c1
InChIKey: PKGIIXGGPMSMFX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 452.54, ALogP 3.88, HBA 6, HBD 2, PSA 96.55, QED 0.46
Compound (SMILES): O=S(=O)(c1ccc2[nH]c3nccc(Nc4cccc(OCc5ccccc5)c4)c3c2c1)N1CCOCC1
InChIKey: XZEAOZFVSWZGLT-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 514.61, ALogP 5.06, HBA 6, HBD 2, PSA 96.55, QED 0.32
Compound (SMILES): COc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCNCC5)cc4c23)c1
InChIKey: GRLLIPLZODJAQA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 437.53, ALogP 3.06, HBA 6, HBD 3, PSA 99.35, QED 0.44
Compound (SMILES): CCOc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCNCC5)cc4c23)c1
InChIKey: RXVAQVGZWRONPW-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.55, ALogP 3.45, HBA 6, HBD 3, PSA 99.35, QED 0.42
Compound (SMILES): COc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCN(CCO)CC5)cc4c23)c1
InChIKey: PUKNKXZDTFQUDJ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 481.58, ALogP 2.77, HBA 7, HBD 3, PSA 110.79, QED 0.37
Compound (SMILES): CCOc1cccc(Nc2ccnc3[nH]c4ccc(S(=O)(=O)N5CCN(CCO)CC5)cc4c23)c1
InChIKey: WPTTVYYKSYXMJP-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 495.61, ALogP 3.16, HBA 7, HBD 3, PSA 110.79, QED 0.34
Compound (SMILES): COc1cccc(Nc2ccnc3[nH]c4ccc(Br)cc4c23)c1
InChIKey: QGSUCQCPNDKUPW-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of human recombinant GST-fused Brk expressed in baculovirus Sf9 insect cells using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 368.23, ALogP 5.23, HBA 3, HBD 2, PSA 49.94, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(OCCOCCOCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: KQJLXUWVXSPWBV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human D4 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 556.68, ALogP 3.89, HBA 7, HBD 2, PSA 88.29, QED 0.24
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1cc2ccccc2[nH]1.O=C(O)C(=O)O
InChIKey: GGKIOWJSZJQLII-IPZCTEOASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 436.53, ALogP 3.62, HBA 4, HBD 2, PSA 60.6, QED 0.5
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1cc2cc(O)ccc2[nH]1.O=C(O)C(=O)O
InChIKey: SSOMOLFVWCHZST-BJILWQEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 452.53, ALogP 3.33, HBA 5, HBD 3, PSA 80.83, QED 0.43
Compound (SMILES): COc1ccc2[nH]c(C(=O)NC/C=C/CN3CCN(c4ccccc4OCCF)CC3)cc2c1.O=C(O)C(=O)O
InChIKey: MBJAKYGWEHKYGN-FXRZFVDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 466.56, ALogP 3.63, HBA 5, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(C(=O)NC/C=C/CN3CCN(c4ccccc4OC)CC3)cc2c1.O=C(O)C(=O)O
InChIKey: SUCWLBCHGIDFRN-IPZCTEOASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human D4 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 434.54, ALogP 3.29, HBA 5, HBD 2, PSA 69.83, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3cc(OCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: DFCGGTVOQURBIT-FXRZFVDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 466.56, ALogP 3.63, HBA 5, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3cc(OCCOCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: GCQAMKSJZMJKLE-FXRZFVDSSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human D4 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 510.61, ALogP 3.65, HBA 6, HBD 2, PSA 79.06, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3cc(OCCOCCOCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: TWIFRVIDBSNZKR-FXRZFVDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 554.66, ALogP 3.67, HBA 7, HBD 2, PSA 88.29, QED 0.21
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1c[nH]c2ccccc12.O=C(O)C(=O)O
InChIKey: SQGZAVPMYDRVBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 438.55, ALogP 3.85, HBA 4, HBD 2, PSA 60.6, QED 0.47
Compound (SMILES): COc1ccc2[nH]cc(C(=O)NCCCCN3CCN(c4ccccc4OCCF)CC3)c2c1.O=C(O)C(=O)O
InChIKey: SGHKUQIQBCKXFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.57, ALogP 3.86, HBA 5, HBD 2, PSA 69.83, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(C(=O)NC/C=C/CN3CCN(c4ccccc4OC)CC3)c2c1.O=C(O)C(=O)O
InChIKey: ZBPWZFHOPPASBX-IPZCTEOASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 434.54, ALogP 3.29, HBA 5, HBD 2, PSA 69.83, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(C(=O)NC/C=C/CN3CCN(c4ccccc4OCCF)CC3)c2c1.O=C(O)C(=O)O
InChIKey: GKXMCZPMDKWLIG-FXRZFVDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 466.56, ALogP 3.63, HBA 5, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): COc1ccc2c(C(=O)NC/C=C/CN3CCN(c4ccccc4OCCF)CC3)c[nH]c2c1.O=C(O)C(=O)O
InChIKey: XHTDYFVEBWLCAE-FXRZFVDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 466.56, ALogP 3.63, HBA 5, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(O)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: VZZDCPROLPTMFZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]ABN from human D4 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 422.53, ALogP 3.21, HBA 5, HBD 3, PSA 80.83, QED 0.49
Compound (SMILES): O=C(O)CCn1cncn1
InChIKey: KIJGYTNIFKJHJQ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human PHD3 expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 141.13, ALogP -0.25, HBA 4, HBD 1, PSA 68.01, QED 0.63
Compound (SMILES): O=C(O)CCn1cnc2ccccc21
InChIKey: XKGRXBQGCQJOHQ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Binding affinity to recombinant human PHD3-Fe2+ complex expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: Kd = 0.0152 nM (pChEMBL 10.819999694824219)
Descriptors: MW 190.2, ALogP 1.51, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(O)CCn1nnc2ccccc21
InChIKey: NZNPMUUOXMZCBF-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human PHD3 expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 191.19, ALogP 0.91, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): c1ccc2[nH]c(CCn3cncn3)nc2c1
InChIKey: UNBNUHCIYLMXQH-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human PHD3 expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 213.24, ALogP 1.4, HBA 4, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): c1ccc2[nH]c(CCn3nnc4ccccc43)nc2c1
InChIKey: NEUCXBHQRMTXMJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human PHD3 expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 263.3, ALogP 2.55, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)c2c1
InChIKey: YCZXSFVRCNXMRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 446.49, ALogP 3.69, HBA 7, HBD 3, PSA 125.97, QED 0.37
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(NC3CCCCC3)c2c1
InChIKey: KIOLWXYZBXHLAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 296.37, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(Nc4cccc(C)c4F)c23)C1
InChIKey: GEJMJYDZLHWEBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.44, ALogP 3.95, HBA 5, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(CC)cc4)c23)C1
InChIKey: IGTJYNJVGNSKLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 364.47, ALogP 4.07, HBA 5, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3F)c2c1
InChIKey: NEHHIXKPXNXLJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 387.21, ALogP 4.4, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OC)cc3OC)c2c1
InChIKey: HTWQUJPHCWCSKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 350.38, ALogP 3.52, HBA 6, HBD 2, PSA 85.37, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3CC)c2c1
InChIKey: UODMDCYUZIYYAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 318.38, ALogP 4.06, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(CC)c3)c2c1
InChIKey: MHXBBZWYXLFNEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR kinase(unknown origin) after 30 mins in presence of [gamma32P]ATP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 318.38, ALogP 4.06, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): Cn1nc(-c2ccc([N+](=O)[O-])cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: FJVNBUQKMTUTQQ-UHFFFAOYSA-N
Target: Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WIS7
Assay: Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing PDH (Lpd=15 μM; DlaT=30 μM; AceE=15 μM) was diluted 2-fold in 100 mM of potassium phosphate buffer (pH 7.0) for the assay. Another reaction solution containing 50 mM potassium phosphate buffer (pH 7.0), 200 μM TPP, 2 mM Pyruvate, 200 μM CoA, 1 mM MgCl2, 1 mM NAD+ was prepared. 5 μL/well of PDH solution was dispensed into 1536-well black plates. Next, 50 nL of each test compound (1 mM dissolved in DMSO) was added into each well. After 30 minutes of incubation, 5 μL/well of reaction solution was added. At the 30th minutes of the reaction, the florescence signal (excitation 360 nm and emission 460 nm) was obtained by Viewlux reader (PerkinElmer).
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 314.26, ALogP -0.05, HBA 9, HBD 0, PSA 125.81, QED 0.48
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)c(O)c1-3
InChIKey: QYSHFCPJVHYHPL-XMMPIXPASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2L receptor expressed in CHOFlpIn cells assessed as ERK1/2 phosphorylation by alphascreen assay
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.7, ALogP 5.11, HBA 6, HBD 3, PSA 100.13, QED 0.34
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: STGBYQRLSYKRRZ-KKLWWLSJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2L receptor expressed in CHOFlpIn cells assessed as ERK1/2 phosphorylation by alphascreen assay
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 730.91, ALogP 5.85, HBA 8, HBD 4, PSA 123.6, QED 0.13
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: YROMNPOPNCSEGR-LQFQNGICSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2L receptor expressed in CHOFlpIn cells assessed as ERK1/2 phosphorylation by alphascreen assay
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 758.96, ALogP 6.63, HBA 8, HBD 4, PSA 123.6, QED 0.1
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCCCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: NTQMYHKKRHULRZ-XPSQVAKYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2L receptor expressed in CHOFlpIn cells assessed as ERK1/2 phosphorylation by alphascreen assay
Measurement: EC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 787.01, ALogP 7.41, HBA 8, HBD 4, PSA 123.6, QED 0.08
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCCCCCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: UXUXUQARLNBXGL-XRSDMRJBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2L receptor expressed in CHOFlpIn cells assessed as ERK1/2 phosphorylation by alphascreen assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 815.07, ALogP 8.19, HBA 8, HBD 4, PSA 123.6, QED 0.07
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCCCCCCCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: GQDSHJHRYRHFRN-NCRNUEESSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2L receptor expressed in CHOFlpIn cells assessed as ERK1/2 phosphorylation by alphascreen assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 843.12, ALogP 8.97, HBA 8, HBD 4, PSA 123.6, QED 0.06
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: MBCXFUUKTICCLI-URZIEALYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2L receptor expressed in CHOFlpIn cells assessed as ERK1/2 phosphorylation by alphascreen assay
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 927.28, ALogP 11.31, HBA 8, HBD 4, PSA 123.6, QED 0.04
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
InChIKey: NECVYMDRWRRZKX-CDKYPKJRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2L receptor expressed in CHOFlpIn cells assessed as ERK1/2 phosphorylation by alphascreen assay
Measurement: EC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 955.34, ALogP 12.09, HBA 8, HBD 4, PSA 123.6, QED 0.04
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(Cl)c2NC1=O
InChIKey: FKMUEAUWXYPTIX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.86, ALogP 3.27, HBA 4, HBD 3, PSA 104.37, QED 0.67
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(C)c2NC1=O
InChIKey: SIRRIKDYRHMZQE-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.44, ALogP 2.92, HBA 4, HBD 3, PSA 104.37, QED 0.7
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3C#N)cc(Cl)c2NC1=O
InChIKey: QPFDBNHOVKATIZ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 446.92, ALogP 3.17, HBA 5, HBD 3, PSA 128.16, QED 0.66
Compound (SMILES): C[C@]12CCC(c3ccc(O)cc3)C[C@H]1CC[C@@H]2O
InChIKey: CEOUGJNTPKXUFS-NIWVVSBJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells after 24 hrs by Steady-Glo luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 246.35, ALogP 3.44, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H](c3ccc(O)cc3)C[C@H]1CCC2=O
InChIKey: CQXOEKVDLFCWTB-IOASZLSFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells after 24 hrs by Steady-Glo luciferase reporter gene assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.33, ALogP 3.65, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): C[C@]12CC[C@H](c3ccc(O)cc3)C[C@H]1C[C@H](O)[C@H]2O
InChIKey: IIBCEMFGHTTXHL-AMSCCUFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells after 24 hrs by Steady-Glo luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.35, ALogP 2.41, HBA 3, HBD 3, PSA 60.69, QED 0.73
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCCCC1
InChIKey: SYGXBYXYFFPDTG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.57, ALogP 4.17, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCCC1
InChIKey: SFVHTVVEESARSS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.54, ALogP 3.78, HBA 3, HBD 0, PSA 9.72, QED 0.81
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCOCC1
InChIKey: UDBKPWFRPQXNGS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.52, ALogP 2.63, HBA 4, HBD 0, PSA 18.95, QED 0.82
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCC2(C1)OCCO2
InChIKey: JCEJVDIGZOTIPS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.55, ALogP 2.74, HBA 5, HBD 0, PSA 28.18, QED 0.78
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CC2(COC2)C1
InChIKey: QWIOJEBVRFCITB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.53, ALogP 2.63, HBA 4, HBD 0, PSA 18.95, QED 0.81
Compound (SMILES): Clc1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCC1
InChIKey: AGBQCCLLKQVTAO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.96, ALogP 4.04, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCC1
InChIKey: JPTZZWFKOIEDMU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 327.52, ALogP 3.39, HBA 3, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): c1cc(N2CCC(N3CCCCC3)CC2)ccc1CCN1CCCC1
InChIKey: HSDYLYWXILVWLP-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.54, ALogP 3.78, HBA 3, HBD 0, PSA 9.72, QED 0.81
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CN1CCCC1
InChIKey: MRGOJZLGSVQQIT-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.49, ALogP 3.35, HBA 3, HBD 0, PSA 9.72, QED 0.84