lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: MTRFPHKOVNDQRZ-GIPWTMENSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.32, ALogP 4.5, HBA 4, HBD 1, PSA 76.23, QED 0.59
Compound (SMILES): Cc1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1
InChIKey: QGRVHWHTSMJVAO-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 445.9, ALogP 4.52, HBA 5, HBD 1, PSA 88.85, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)[C@](F)(c1nnc(C2CC2)o1)[C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1
InChIKey: FDPTZOBGHHQMTN-FATZIPQQSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 471.94, ALogP 5.09, HBA 5, HBD 1, PSA 88.85, QED 0.44
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2ccccc2OC(F)(F)F)CC1
InChIKey: PZNSZHOMCVJOPD-KRWDZBQOSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.56, ALogP 3.87, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): Fc1ccc(CNc2ccccc2-c2cn(-c3cccc(Cl)c3)nn2)cc1F
InChIKey: AVYGZBWDEFYCMY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.83, ALogP 5.48, HBA 4, HBD 1, PSA 42.74, QED 0.49
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3ccc4c(c3)OCO4)nn2)c1
InChIKey: NMBKGBDYMASKKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.86, ALogP 4.93, HBA 6, HBD 1, PSA 61.2, QED 0.51
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccc4c(c3)OCO4)nn2)c1
InChIKey: WYCUNUZJMVIFBY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.41, ALogP 5.29, HBA 6, HBD 1, PSA 61.2, QED 0.46
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3ccnc4ccccc34)nn2)c1
InChIKey: MVXJUUULTQHKSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 411.9, ALogP 5.75, HBA 5, HBD 1, PSA 55.63, QED 0.4
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1
InChIKey: WOSHLTWGKJOHON-VROINQGHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 467.7, ALogP 3.78, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: DYLJVOXRWLXDIG-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [125I]NT from rat NTR1 transfected in mouse LTK cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 587.08, ALogP 5.77, HBA 7, HBD 2, PSA 115.57, QED 0.28
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: ZQUSYVORYNBGLG-FQEVSTJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 522.99, ALogP 4.99, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(C)C)o1
InChIKey: UNPQYPMTWSIZRR-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]CXCL8 from CXCR1 receptor in human PMN assessed as myeloperoxidase release
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 415.52, ALogP 4.4, HBA 8, HBD 3, PSA 103.52, QED 0.49
Compound (SMILES): Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: QPFHUUXBBCZCOF-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]CXCL8 from CXCR1 receptor in human PMN assessed as myeloperoxidase release
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 429.55, ALogP 4.79, HBA 8, HBD 3, PSA 103.52, QED 0.48
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(ccn2C)c1
InChIKey: NBYYGODJBZAJJF-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.48, ALogP 2.86, HBA 3, HBD 0, PSA 28.48, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2occc2c1
InChIKey: KNSUADXKFTZSIZ-RTBURBONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.44, ALogP 3.12, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccc2c(c1)CCO2
InChIKey: BSAYMXGAHRLDCA-RTBURBONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 2.31, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): C[C@H](OC(=O)N[C@@H]1CN2CCC1CC2)c1ccccc1F
InChIKey: HQYLURGLNKLOQJ-XHDPSFHLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus oocytes assessed as induction of inward current
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.35, ALogP 2.71, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CN(C)CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: CRQMAEDPCQSZBK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 585.67, ALogP 6.13, HBA 8, HBD 1, PSA 95.83, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3cc(-c4cn(CCN5CCCC5)cn4)sc23)c(F)c1)N1CCN(c2ccccc2)C1=O
InChIKey: HPCRKJXLHNPYNB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 611.7, ALogP 6.66, HBA 8, HBD 1, PSA 95.83, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3cc(-c4cn(CCCN5CCCC5)cn4)sc23)c(F)c1)N1CCN(c2ccccc2)C1=O
InChIKey: HBNFTDDTRWSQBS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 625.73, ALogP 7.05, HBA 8, HBD 1, PSA 95.83, QED 0.19
Compound (SMILES): Cn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2s1
InChIKey: RKTKWXXUXXANFZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.57, ALogP 6.1, HBA 7, HBD 1, PSA 92.59, QED 0.3
Compound (SMILES): CCn1ccnc1-c1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2s1
InChIKey: JHTHXZUWKNWHSN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 542.6, ALogP 6.59, HBA 7, HBD 1, PSA 92.59, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cc4)sc23)c(F)c1)N1CCN(c2ccccc2)C1=O
InChIKey: KPPTZOUOPSHOGH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 622.73, ALogP 6.77, HBA 7, HBD 2, PSA 90.04, QED 0.21
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)N6CCN(c7ccccc7)C6=O)cc5F)c4s3)cc2)CC1
InChIKey: RIXXXEWTJFUQDB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 636.75, ALogP 7.12, HBA 7, HBD 1, PSA 81.25, QED 0.21
Compound (SMILES): CNC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)N6CCN(c7ccccc7)C6=O)cc5F)c4s3)cc2)CC1
InChIKey: WOBLFEIWTSKVMT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 679.78, ALogP 6.83, HBA 7, HBD 2, PSA 110.35, QED 0.2
Compound (SMILES): CN1CCN(CCN(C)Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)N6CCN(c7ccccc7)C6=O)cc5F)c4s3)cc2)CC1
InChIKey: CVUXIABNRCIXRF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 693.85, ALogP 7.05, HBA 8, HBD 1, PSA 84.49, QED 0.17
Compound (SMILES): CC(=O)c1cccc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: FOSNOEXXSOQKEV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 566.61, ALogP 7.57, HBA 6, HBD 1, PSA 91.84, QED 0.21
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)C1
InChIKey: BPDPKBWIXIMZMC-NRFANRHFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 588.67, ALogP 5.48, HBA 7, HBD 1, PSA 98.32, QED 0.32
Compound (SMILES): CN1CC=C(c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)CC1
InChIKey: HQHYTWCENUFKDZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 543.62, ALogP 6.42, HBA 6, HBD 1, PSA 78.01, QED 0.31
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: QGHIGFQXHIFPDD-INIZCTEOSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.45, ALogP 4.28, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2ccccn2)([C@H](C)NC(=O)c2cc(F)cc(F)c2Cl)CC1
InChIKey: GVYNCFZOJJTICP-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.98, ALogP 3.91, HBA 4, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CCCCO2)CC1
InChIKey: CXKGTZSQYOOQTD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.48, ALogP 4.5, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N1CCC(CCOC)(CNC(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: VVYSPESZCSGACZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.42, ALogP 3.58, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C2CCCCC2O)CC1
InChIKey: LJAKXRVZCGXZJI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.48, ALogP 4.1, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: OIXPMIDLWQZIEU-HVCNVCAESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 456.51, ALogP 5.47, HBA 3, HBD 1, PSA 64.33, QED 0.65
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccnc4ccccc34)nn2)c1
InChIKey: CWVKNIDRKPXYHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 445.45, ALogP 6.11, HBA 5, HBD 1, PSA 55.63, QED 0.35
Compound (SMILES): Clc1cccc(-n2cc(-c3ccccc3NCc3c[nH]cn3)nn2)c1
InChIKey: GGOCVZPECZJMOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.81, ALogP 3.92, HBA 5, HBD 2, PSA 71.42, QED 0.57
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: FRHDZWLQTMKUPC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by virtual HTS assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.5, ALogP 4.7, HBA 7, HBD 3, PSA 117.39, QED 0.18
Compound (SMILES): CNc1cc(Nc2ccc(-c3nc4ccccc4s3)cc2)ccn1
InChIKey: SPSMUNLXZBAXDD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 5.14, HBA 5, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Nc2ccc(-c3nc4ccccc4s3)cc2)ccn1
InChIKey: PZXJFNOGRSYDFV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 4.46, HBA 5, HBD 2, PSA 66.91, QED 0.56
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccc(F)cc6)C5=O)cc4F)c3s2)c1
InChIKey: GTDCAFNNNVCDJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 560.59, ALogP 6.72, HBA 7, HBD 1, PSA 92.59, QED 0.25
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6F)C5=O)cc4F)c3s2)c1
InChIKey: BGHOGQNFMBHPKJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 560.59, ALogP 6.72, HBA 7, HBD 1, PSA 92.59, QED 0.25
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6OC)C5=O)cc4F)c3s2)c1
InChIKey: NXLXVWKXBAWMDC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 572.62, ALogP 6.59, HBA 8, HBD 1, PSA 101.82, QED 0.24
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: NLEDHYBQBOGUPV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 544.64, ALogP 6.27, HBA 7, HBD 1, PSA 75.52, QED 0.26
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIKey: BZVQHTBVWLIZLY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.43, ALogP 4.35, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: YJQPWHPXXHHNQS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of Glyt2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.42, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3ccc(C#N)cc3)CC2)cc1)C(F)(F)F
InChIKey: BYOASLXCOMWGNB-RNXOBYDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 481.52, ALogP 5.34, HBA 4, HBD 1, PSA 88.12, QED 0.62
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3cccnc3)CC2)cc1)C(F)(F)F
InChIKey: ATTORKVSFGMMEY-XWGVYQGASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 457.5, ALogP 4.86, HBA 4, HBD 1, PSA 77.22, QED 0.7
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
InChIKey: XDXWLKQMMKQXPV-QYQHSDTDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel tail current
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 442.48, ALogP 4.56, HBA 6, HBD 3, PSA 114.59, QED 0.4
Compound (SMILES): Cc1cc(Nc2cc(Nc3ccc(-c4nc5ccccc5s4)cc3)ccn2)n[nH]1
InChIKey: MVXAWROAJALYHX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 5.88, HBA 6, HBD 3, PSA 78.52, QED 0.34
Compound (SMILES): CNc1nccc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: IXMITROVYBNKPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 4.54, HBA 6, HBD 2, PSA 62.73, QED 0.57
Compound (SMILES): CNc1ccnc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: OFMHGXYMLMHJTB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.42, ALogP 4.54, HBA 6, HBD 2, PSA 62.73, QED 0.57
Compound (SMILES): CN(C)c1ccnc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: UTQLMOIUFSXMLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.45, ALogP 4.56, HBA 6, HBD 1, PSA 53.94, QED 0.59
Compound (SMILES): CN1CCN(c2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)CC1
InChIKey: LEIAHMPZLJHAET-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.53, ALogP 4.25, HBA 7, HBD 1, PSA 57.18, QED 0.55
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=S)cc4F)c3s2)c1
InChIKey: UBDQNKLDLKXAGY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-fused Met phosphorylation expressed in human 293T cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.64, ALogP 6.27, HBA 7, HBD 1, PSA 75.52, QED 0.26
Compound (SMILES): CC(F)CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: APNRKEHPFWVCRH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.41, ALogP 3.84, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: RONOFEJNGVTDCL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.37, ALogP 3.11, HBA 4, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIKey: JQPVQIFVPJCFHS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.39, ALogP 3.5, HBA 4, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(C3CC3)CC2)cc1)C(F)(F)F
InChIKey: GAFZWYWWVFDQDB-BVSLBCMMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 420.48, ALogP 4.92, HBA 3, HBD 1, PSA 64.33, QED 0.74
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: BZCSWBLULJWALH-OEMFJLHTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 447.5, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.69
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21
InChIKey: OZZXZQHWEXYLEZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 484.6, ALogP 4.77, HBA 5, HBD 0, PSA 69.93, QED 0.34
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)n[nH]1
InChIKey: KOFCLQKGQYBGNB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.48, ALogP 5.27, HBA 7, HBD 3, PSA 91.41, QED 0.37
Compound (SMILES): COc1cc(Nc2nccc(Nc3cc(C)[nH]n3)n2)ccc1-c1nc2ccccc2s1
InChIKey: HSMLVQPVLGLUCI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.51, ALogP 5.28, HBA 8, HBD 3, PSA 100.64, QED 0.34
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5[nH]ccc45)cc3)nc2c1
InChIKey: CZUVMGAHFHQKLM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): COc1cc(Nc2ncnc3[nH]ccc23)ccc1-c1nc2ccccc2s1
InChIKey: CXJQAZDGOBZGLJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): COc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc[nH]c2n1
InChIKey: OJBMEBMIUCBAAE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): CCCCc1ccc(O)cc1O
InChIKey: CSHZYWUPJWVTMQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 166.22, ALogP 2.44, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): O=C(NCC1(c2ccccn2)CCN(S(=O)(=O)C2CC2)CC1)c1ccc(Cl)cc1Cl
InChIKey: NTHIUNUSDAUDKD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent taurine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31641
Assay: Inhibition of taurine transporter
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.41, ALogP 3.64, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: BZCSWBLULJWALH-XWGVYQGASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 447.5, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.69
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(c3cccnc3)CC2)cc1)C(F)(F)F
InChIKey: WOQCMDAHCIEHJL-ACIOBRDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 448.49, ALogP 4.29, HBA 4, HBD 2, PSA 73.66, QED 0.72
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: CUEHRQNUQIQAOP-AJSBUHFISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 448.49, ALogP 4.29, HBA 4, HBD 2, PSA 73.66, QED 0.72
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](C)(O)CC2)cc1)C(F)(F)F
InChIKey: FSGJUFBTMKSWJD-UHOSZYNNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 385.43, ALogP 3.75, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: KGMVTZZDGKDTEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant full length CA3 expressed in Escherichia coli BL21 by stopped flow CO2 hydration assay
Measurement: Ki = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 280.33, ALogP 1.33, HBA 5, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): CS(=O)(=O)O.O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: FYCODPVDEFFWSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl by radiometric assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)cc3Cl)cccc21
InChIKey: RJUJTNQHKHWOLR-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of radioligand from EP1 receptor
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 537.37, ALogP 6.07, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(C)cc2C(=O)O)c1
InChIKey: JHSHSRHLYPKZBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by fluorescence polarization assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 416.48, ALogP 4.9, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)cc2C(=O)O)c1
InChIKey: LMXWFBBGEFYBBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.55, ALogP 6.35, HBA 5, HBD 1, PSA 77.49, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(C)cc2C(=O)O)cc1
InChIKey: BPRDFQUYOSMPDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by fluorescence polarization assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 416.48, ALogP 4.9, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(-c3ccccc3)cc2C(=O)O)cc1
InChIKey: FIMKQDMLWGFYLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by fluorescence polarization assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 478.55, ALogP 6.35, HBA 5, HBD 1, PSA 77.49, QED 0.27
Compound (SMILES): COc1nc(Nc2ccc(-c3nc4ccccc4s3)c(OC)c2)c2cc[nH]c2n1
InChIKey: AOUMXCXOJGAKLX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.47, ALogP 5, HBA 7, HBD 2, PSA 84.95, QED 0.43
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5[nH]cnc45)cc3)nc2c1
InChIKey: VANNKDNVAYXPGI-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): COc1cc(Nc2ncnc3[nH]cnc23)ccc1-c1nc2ccccc2s1
InChIKey: DPBAOWACXDVJKP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.43, ALogP 4.38, HBA 7, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5ccsc45)cc3)nc2c1
InChIKey: ZCGDFAQAYLXLJV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.47, ALogP 5.71, HBA 6, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): COc1cc(Nc2ncnc3ccsc23)ccc1-c1nc2ccccc2s1
InChIKey: YVZHTPUIVFSOKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 5.72, HBA 7, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1
InChIKey: VUDLFYRSWDHZSU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.4, ALogP 3.96, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CC(C)[C@]1(O)CC[C@@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIKey: FRTCCDLOIBDORK-SESVDKBCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.48, ALogP 4.39, HBA 3, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(CC3CC3)CC2)cc1)C(F)(F)F
InChIKey: IXJONFBLCYMLME-ILWGZMRPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 425.49, ALogP 4.53, HBA 3, HBD 2, PSA 60.77, QED 0.7
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(C3CC3)CC2)cc1)C(F)(F)F
InChIKey: SWXZIRVTPISJMP-SESVDKBCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in presence of 3% human serum albumin
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.46, ALogP 4.14, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)cc3F)cccc21
InChIKey: YZPTUXZBDBOUEQ-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of radioligand from EP1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)cc2C(=O)O)c1
InChIKey: DJDORMUXCXEIFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2c(C(=O)O)cnn2-c2ccccc2)c1
InChIKey: QLSURSTUZJVSGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by fluorescence polarization assay
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2cn(-c3ccccc3)nc2C(=O)O)c1
InChIKey: HZIAVVQCQZRYKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIKey: KQQAQIJJXTVYGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by fluorescence polarization assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): O=C(CCN(CCC1c2ccccc2-c2ccccc21)CC1CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: NLLHBKLUNJNCJV-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 524.67, ALogP 5.55, HBA 5, HBD 0, PSA 69.93, QED 0.26
Compound (SMILES): Clc1cc(Nc2ncnc3ccsc23)ccc1-c1nc2ccccc2s1
InChIKey: LRLIJRSPYLLOIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.91, ALogP 6.37, HBA 6, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2ccsc12
InChIKey: RSIMWZIJZCXPJV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 5.85, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): Clc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ccnc2c1
InChIKey: IFTCXKUSJMWVRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 387.9, ALogP 6.91, HBA 4, HBD 1, PSA 37.81, QED 0.37
Compound (SMILES): COc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1-c1nc2ccccc2s1
InChIKey: KLXVOIRVJURYJX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.92, ALogP 6.92, HBA 5, HBD 1, PSA 47.04, QED 0.34
Compound (SMILES): Clc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2c1
InChIKey: JBMGNUFDDDRKSW-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.33, ALogP 6.96, HBA 5, HBD 1, PSA 50.7, QED 0.34
Compound (SMILES): NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCCC3)c1
InChIKey: GKBQRPKZHUFGOB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human A-FABP by scintillation proximity assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.43, ALogP 3.76, HBA 3, HBD 2, PSA 85.32, QED 0.69
Compound (SMILES): CC(C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO
InChIKey: KMYZDNZOIBRHBV-FNORWQNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 317.39, ALogP 2.14, HBA 5, HBD 3, PSA 87.38, QED 0.41
Compound (SMILES): Nc1ccccc1C(=O)Nc1nccs1
InChIKey: DVXPHPFMFVWGJV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 219.27, ALogP 1.98, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)c(Cl)c3)cccc21
InChIKey: IIFAMQPKNXRNCV-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of radioligand from EP1 receptor
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 555.36, ALogP 6.21, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)cc3Cl)cccc21
InChIKey: QSJCTMZUCQMDLT-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of radioligand from EP2 receptor
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 555.36, ALogP 6.21, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2c(C(=O)O)cnn2-c2ccccc2)cc1
InChIKey: GISXEQXUEHYKIK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by fluorescence polarization assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 479.54, ALogP 5.75, HBA 6, HBD 1, PSA 90.38, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2C(=O)O)c1
InChIKey: LSHQVZFSAXXXRB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by fluorescence polarization assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2c(C(=O)O)nnn2-c2ccccc2)c1
InChIKey: MBBAYLYCJKYLOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by fluorescence polarization assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nnn(-c3ccccc3)c2C(=O)O)c1
InChIKey: NXZRQEGUJLDAQG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by fluorescence polarization assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 480.52, ALogP 5.14, HBA 7, HBD 1, PSA 103.27, QED 0.31
Compound (SMILES): Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(Cl)ccc12
InChIKey: RKGNVOKYSGKVQZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 6.44, HBA 5, HBD 1, PSA 50.7, QED 0.37
Compound (SMILES): Cc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1Cl
InChIKey: WNODPKRHMJHRHJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.91, ALogP 6.61, HBA 5, HBD 1, PSA 50.7, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIKey: CCIYHYFLYIQCJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.49, ALogP 5.67, HBA 7, HBD 1, PSA 69.16, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OC
InChIKey: ILOAUSWXRCKWFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGF-R by microplate scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.52, ALogP 5.98, HBA 7, HBD 1, PSA 69.16, QED 0.37
Compound (SMILES): CCCCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO
InChIKey: LBZQYTSEBJYSMU-ACCUITESSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.5, ALogP 3.84, HBA 5, HBD 3, PSA 87.38, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCO)NO
InChIKey: PUCZIAQPFJHBQT-FMIVXFBMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Histone H3 Acetylation Assay: To determine EC50 where acetylated histone 3 was induced by 50%, Colo205 cells was cultivated in 96 well plate at 1.5×105 cells/well for 24 h. Colo205 cells were subsequently treated with HDAC inhibitors at different doses (in duplicates, 9 doses treatment, 4-fold dilutions from 100 μM). After treatment for 24 h, cells were lysed and the protein concentration was determined.The ELISA plate (immulon 2HB plate, Biolaboratories Pte Ltd) was coated with 4 μg/ml of mouse monoclonal antibody against H3 at 4° C. overnight. After removed mouse monoclonal antibody against H3, the plate was washed with PBS buffer containing 0.05% Tween-20 and blocked with the superblock solution (Pierce Pte Ltd) at 37° C., 1 h. The superblock solution was removed and the plate was washed with the PBS buffer containing 0.05% Tween. The AcH3 peptide, H3 peptide and the protein lysates from treated Colo205 with the HDAC inhibitors were applied. The capture reaction between the primary antibody and the antigen, which is histone 3 in the samples, was carried out at 37° C. for 1 h. After removing the samples, the plate was washed with PBS buffer containing 0.05% Tween. The secondary antibody, 0.5 μg/ml of rabbit polyclonal antibody against AcH3 (Lys9/14), was applied to detect the acetylation H3 in the samples at 37° C. for 1 h. After removing the secondary antibodies, the plate was washed with PBS buffer containing 0.05% Tween. The detection antibody was applied to detect the secondary antibody that captured AcH3 in the samples at 37° C. for 30 min. The substrate, 1-step Turbo TMB (Pierce Pte Ltd) was applied for 30 min until the color was developed. The reaction was stopped using 1M H2SO4. The absorbance was measured at OD450 nm using Spectromax reader (Molecular Devices Corporation, Sunnyvale, Calif.).
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.43, ALogP 2.72, HBA 5, HBD 3, PSA 87.38, QED 0.33
Compound (SMILES): CC(Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO)c1ccccc1
InChIKey: IDJHTRCRTCGYIP-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.46, ALogP 3.28, HBA 5, HBD 3, PSA 87.38, QED 0.32
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2
InChIKey: HKDAECHYHSQLRG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 by fluorogenic substrate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.79, ALogP 3.62, HBA 4, HBD 1, PSA 46.01, QED 0.69