lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCCN1C1CCN(CCOc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: ARTHMYMZKYCXTE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.55, ALogP 3.95, HBA 7, HBD 0, PSA 67.79, QED 0.56
Compound (SMILES): O=C1CCCN1C1CCN(CCc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: XLUUDYWBFNRFSF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.55, ALogP 4.11, HBA 6, HBD 0, PSA 58.56, QED 0.6
Compound (SMILES): CC(=O)NC1CC2CCC(C1)N2CCc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: KVRXDZGSMIJSDR-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 422.55, ALogP 4.16, HBA 6, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): O=C1CCCN1C1CCN(Cc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: LZLBZTIIVTZXDK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.53, ALogP 4.07, HBA 6, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): CC(=O)N1CC2CN(Cc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1
InChIKey: MWUSGACKQRXZRZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.5, ALogP 3.39, HBA 6, HBD 0, PSA 58.56, QED 0.68
Compound (SMILES): CC(=O)N1CC2CC1CN2Cc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: MYVQRDNUBADNBB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.47, ALogP 3.29, HBA 6, HBD 0, PSA 58.56, QED 0.7
Compound (SMILES): CC(=O)NC1CC2CCC(C1)N2Cc1ccc(Oc2nc3ncccc3s2)cc1
InChIKey: QZOOKXDESAXLGB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 408.53, ALogP 4.12, HBA 6, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(Oc3nc4ncccc4s3)cc2)CC1
InChIKey: OXQZNSJFIPMIBE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4 hydrolase expressed in SF9 cells using LTA4 as substrate assessed as LTB4 production incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.46, ALogP 3.18, HBA 6, HBD 1, PSA 81.34, QED 0.75
Compound (SMILES): CCCC[N+]1=C(/C=C/c2ccc(N(CC)CC)cc2)C(C)(C)c2ccccc21.[I-]
InChIKey: YNVCGZRAQOHCEC-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazine red R from human Tau aggregate expressed in Escherichia coli after 30 mins by fluorimetric analysis
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 375.58, ALogP 6.42, HBA 1, HBD 0, PSA 6.25, QED 0.48
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCNC1
InChIKey: MBXBJDNOYYRDNF-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 444.54, ALogP 3.27, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): CN1CCC[C@@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: BLLBBHLYMYLPPW-XMMPIXPASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 483.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 458.57, ALogP 3.76, HBA 7, HBD 2, PSA 82.62, QED 0.58
Compound (SMILES): CCN1CCC[C@@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: HKCCVEZCHYRSPJ-RUZDIDTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 557.3 nM (pChEMBL 6.25)
Descriptors: MW 472.59, ALogP 4.15, HBA 7, HBD 2, PSA 82.62, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(NCCCNC(=O)c3c(Cl)cccc3Cl)n2)cc1
InChIKey: JWRXOIAKTAXUHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 458.35, ALogP 4.64, HBA 5, HBD 3, PSA 96.01, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(NC3CCCC(NC(=O)c4c(Cl)cccc4Cl)C3)n2)cc1
InChIKey: KWCRWNXTHBZLFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 498.41, ALogP 5.56, HBA 5, HBD 3, PSA 96.01, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(NCC3CN(C(=O)c4c(Cl)cccc4Cl)C3)n2)cc1
InChIKey: DTVCSYNRPDBHIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.36, ALogP 4.59, HBA 5, HBD 2, PSA 87.22, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4c(Cl)cccc4Cl)c3)n2)cc1
InChIKey: YJLSAFWTHWLPPK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 492.37, ALogP 6.4, HBA 5, HBD 3, PSA 96.01, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4c(Cl)cccc4Cl)n3)n2)cc1
InChIKey: HNZDEBHWPODCPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 129.9 nM (pChEMBL 6.889999866485596)
Descriptors: MW 493.35, ALogP 5.8, HBA 6, HBD 3, PSA 108.9, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4ccccc4Cl)c3)n2)cc1
InChIKey: GCJZCJOWHACAFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 457.92, ALogP 5.75, HBA 5, HBD 3, PSA 96.01, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(NC(=O)c4ccccc4)c3)n2)cc1
InChIKey: VQAONYKIVYSXJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.48, ALogP 5.1, HBA 5, HBD 3, PSA 96.01, QED 0.4
Compound (SMILES): CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1
InChIKey: GJAIOWLYTXRGGD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.55, ALogP 4.31, HBA 6, HBD 1, PSA 86.63, QED 0.5
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: ZDQJNYLFGPXANH-BKXCAEITSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of 5CF-GPMQSpTPLNG-NH2 binding to myc-tagged human Plk1 PBD expressed in HEK-293T cells incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 862.96, ALogP 0.98, HBA 11, HBD 8, PSA 284.61, QED 0.05
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: UIYQCJDQBRUFEV-FALOATQWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant N-terminal His6-DsRed tagged PLK1-PBD (unknown origin) expressed in Escherichia coli BL21(DE3) Rosetta cells by ITC analysis
Measurement: Kd = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 674.65, ALogP -3.08, HBA 10, HBD 9, PSA 295.47, QED 0.07
Compound (SMILES): Cc1csc(-c2nc[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: LLFCXRYULHMNCG-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human GST tagged ALK3 incubated for 30 mins in presence of ATP by QSSA Kit method
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 298.4, ALogP 4.12, HBA 5, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: AOJLLAFITFFUGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 1149.3 nM (pChEMBL 5.940000057220459)
Descriptors: MW 304.35, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)cc1
InChIKey: ZOTCIBXODUTCKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 956.1 nM (pChEMBL 6.019999980926514)
Descriptors: MW 387.49, ALogP 4.84, HBA 5, HBD 2, PSA 70.15, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1
InChIKey: VRBKKJSGMYCOFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 389.46, ALogP 3.68, HBA 6, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: IUTBWIDXUBWESB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 389.46, ALogP 3.68, HBA 6, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)cc1
InChIKey: VUPNNRWKHABLJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 407.45, ALogP 3.82, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)cc1
InChIKey: XRNNLWRNKTXVIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 104.5 nM (pChEMBL 6.980000019073486)
Descriptors: MW 403.49, ALogP 3.99, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1
InChIKey: BYHMRSHIDGDWLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.46, ALogP 4.7, HBA 6, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C)nc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: JGFGFZXZKZEVDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 > 980 nM (pChEMBL 6.008999824523926)
Descriptors: MW 403.49, ALogP 3.99, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: DHNKBAKGYDFYFP-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 298.3 nM (pChEMBL 6.53000020980835)
Descriptors: MW 418.5, ALogP 3.01, HBA 7, HBD 3, PSA 105.4, QED 0.57
Compound (SMILES): C[C@@H](N)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: DHNKBAKGYDFYFP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 306.8 nM (pChEMBL 6.510000228881836)
Descriptors: MW 418.5, ALogP 3.01, HBA 7, HBD 3, PSA 105.4, QED 0.57
Compound (SMILES): N[C@H](CO)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: SAJGNNIHYOWVDB-HXUWFJFHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 159.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.5, ALogP 1.98, HBA 8, HBD 4, PSA 125.63, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRB
Measurement: IC50 = 125.4 nM (pChEMBL 6.900000095367432)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): O=C1CC[C@H](C(=O)Nc2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)N1
InChIKey: AXJKIKRRWDOPDO-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.52, ALogP 2.94, HBA 7, HBD 3, PSA 108.48, QED 0.52
Compound (SMILES): Cc1csc(-c2nc(CNC(=O)OCC(C)C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: FMPROYAQAQOEAE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 427.56, ALogP 5, HBA 7, HBD 2, PSA 92.79, QED 0.45
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C\c1ccc(CN2C(=O)C(=O)c3ccccc32)o1
InChIKey: PXOKXOJPYSUBEM-LICLKQGHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 11470 nM (pChEMBL 4.940000057220459)
Descriptors: MW 449.26, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)o1
InChIKey: XYCSIEWRCRKHOQ-CXUHLZMHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 18810 nM (pChEMBL 4.730000019073486)
Descriptors: MW 439.25, ALogP 4.81, HBA 4, HBD 1, PSA 79.62, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RERFEVZFDKAIPE-ICSRWYNCSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 450.54, ALogP 0.66, HBA 4, HBD 6, PSA 163.19, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: RERFEVZFDKAIPE-CUVMAEJSSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 450.54, ALogP 0.66, HBA 4, HBD 6, PSA 163.19, QED 0.12
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(OC(F)(F)F)cc5)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: VGXRCKABUWPZDJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 562.68, ALogP 7.16, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(OC(F)F)cc5)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: JGUXMSRMPQRTLO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 544.69, ALogP 6.86, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(O)cc5)cc4)cc3[C@]1(C)CCN2CC1CC1
InChIKey: FTRDSYLIWZRYMR-OAXZOYPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 494.68, ALogP 5.97, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5cccc(O)c5)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: MOYUSPFIZGSIFO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 494.68, ALogP 5.97, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccccc5O)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: XDPGTKZCXIUYTQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 494.68, ALogP 5.97, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1OC
InChIKey: PWHGDVUYVPECPZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cells assessed as inhibition of SNC80-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 538.73, ALogP 6.28, HBA 4, HBD 1, PSA 50.8, QED 0.35
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc6c(c5)OCO6)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: NFVWPZJBRDAYII-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 522.69, ALogP 5.99, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1C
InChIKey: UYSKQJRXYUOGNB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 522.73, ALogP 6.58, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)c(C)c1
InChIKey: DQBZWFHJDGWRNU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 522.73, ALogP 6.58, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): COc1ccc2cc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)ccc2c1
InChIKey: YIYFILGSLZRBRB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 482.67, ALogP 5.76, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc5ccccc5c4)cc3C1(C)CCN2CC1CC1
InChIKey: AZNDFKDZAYQQPA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 452.64, ALogP 5.75, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1
InChIKey: XREFQBQBSMEQOG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 508.71, ALogP 6.27, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): COc1cccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)c1
InChIKey: JWRIEQXHORQLBO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 508.71, ALogP 6.27, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc(CCNC(=O)c2ccc3c(c2)C2(C)CCN(CC4CC4)C(C3)C2C)cc1
InChIKey: GGAPOKLXWIOMRA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 508.71, ALogP 6.27, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): CCOc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1
InChIKey: BJLACMXLNVBWES-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 522.73, ALogP 6.66, HBA 3, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)cc1
InChIKey: XFOARTFWCZZTDK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 536.76, ALogP 7.05, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CC(C)Oc1cccc(-c2ccc(CCNC(=O)c3ccc4c(c3)C3(C)CCN(CC5CC5)C(C4)C3C)cc2)c1
InChIKey: XFGAMXRGEXNRGE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 536.76, ALogP 7.05, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CC(C)Oc1ccccc1-c1ccc(CCNC(=O)c2ccc3c(c2)C2(C)CCN(CC4CC4)C(C3)C2C)cc1
InChIKey: IATVSUKLTYITSF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 536.76, ALogP 7.05, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCC1CC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: SWDFZDHXQCXDGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-methoxyPEPy from rat mGlu5 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.81, ALogP 2.65, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1Cl
InChIKey: ALGXISBPUKJBRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 338.82, ALogP 2.74, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1cccnc1F)c1ccccc1Cl
InChIKey: VSSMHCBMBYWYSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 357.79, ALogP 2.28, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(F)nc1)c1ccccc1Cl
InChIKey: VEWWGCZVLGOMRV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ago-positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells by fluorescence-based calcium flux assay
Measurement: EC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.79, ALogP 2.28, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1OCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)C1CCC1
InChIKey: FAPBWZUNGKHHJO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.43, ALogP 5.02, HBA 5, HBD 2, PSA 71.03, QED 0.51
Compound (SMILES): COc1cc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)ccc1N
InChIKey: GPRHHSZIXIDKDN-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in HEK cells by ion flux electrophysiology assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.38, ALogP 3.22, HBA 6, HBD 3, PSA 97.05, QED 0.52
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[nH]c2ccccc12
InChIKey: RGQXJYRGDMABLT-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in HEK cells by ion flux electrophysiology assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.37, ALogP 3.5, HBA 5, HBD 3, PSA 90.48, QED 0.5
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12
InChIKey: DIXSEWSBXAEKKY-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in HEK cells by ion flux electrophysiology assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.38, ALogP 4.11, HBA 4, HBD 3, PSA 77.59, QED 0.49
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[nH]c(=O)c2ccccc12
InChIKey: XBJQRDCFABQBGT-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in HEK cells by ion flux electrophysiology assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 491.38, ALogP 2.86, HBA 6, HBD 3, PSA 107.55, QED 0.47
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)n1c(=O)[nH]c2ccccc21
InChIKey: CLQMFOOMFPNKNA-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in HEK cells by ion flux electrophysiology assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.36, ALogP 3.1, HBA 6, HBD 3, PSA 99.59, QED 0.5
Compound (SMILES): CN(C[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)C(=O)c1c[nH]c(=O)c2ccccc12
InChIKey: WBCSOAILRDZMDJ-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in HEK cells by ion flux electrophysiology assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.41, ALogP 3.81, HBA 5, HBD 2, PSA 85.87, QED 0.51
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12
InChIKey: MAWNODXTLNGOAA-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in HEK cells by ion flux electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.39, ALogP 3.47, HBA 5, HBD 3, PSA 94.66, QED 0.47
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cnnc2ccccc12
InChIKey: KOUMCBHTVFDPSI-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in HEK cells by ion flux electrophysiology assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.38, ALogP 3.57, HBA 6, HBD 2, PSA 87.58, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cn(CCO)ccc1=O
InChIKey: YMYLEXPDGRKLFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 218.23, ALogP -1.51, HBA 5, HBD 2, PSA 102.39, QED 0.64
Compound (SMILES): N#CCCCn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: RFGDMYPNEFIGLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 241.27, ALogP -0.2, HBA 5, HBD 1, PSA 105.95, QED 0.74
Compound (SMILES): CCOC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: LHHTYFITEFMGTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 260.27, ALogP -0.94, HBA 6, HBD 1, PSA 108.46, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cn(CC2CC2)ccc1=O
InChIKey: IGODEUMNQYPPKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 228.27, ALogP -0.09, HBA 4, HBD 1, PSA 82.16, QED 0.78
Compound (SMILES): Cc1noc(C)c1Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: GHNSCOXWAUFVMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 283.31, ALogP 0.15, HBA 6, HBD 1, PSA 108.19, QED 0.86
Compound (SMILES): CN(C)c1nc(N)nc(Cn2ccc(=O)c(S(N)(=O)=O)c2)n1
InChIKey: JCOFIUVPVSRKNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 325.35, ALogP -1.62, HBA 9, HBD 2, PSA 150.09, QED 0.68
Compound (SMILES): CCN(c1ccccc1)c1nc(N)nc(Cn2ccc(=O)c(S(N)(=O)=O)c2)n1
InChIKey: NGGQKRQODMBDMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.45, ALogP 0.47, HBA 9, HBD 2, PSA 150.09, QED 0.6
Compound (SMILES): Nc1nc(Cn2ccc(=O)c(S(N)(=O)=O)c2)nc(N2CCOCC2)n1
InChIKey: HOIDXXTXDQMYMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.39, ALogP -1.85, HBA 10, HBD 2, PSA 159.32, QED 0.63
Compound (SMILES): CC1=NN(c2nc(N)nc(Cn3ccc(=O)c(S(N)(=O)=O)c3)n2)CC1
InChIKey: LXEHXZLUSQKTJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 364.39, ALogP -1.1, HBA 10, HBD 2, PSA 162.45, QED 0.69
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
InChIKey: VMUKZTRCWGVBDU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 20860 nM (pChEMBL 4.679999828338623)
Descriptors: MW 370.45, ALogP 3.07, HBA 7, HBD 2, PSA 103.26, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCC1(O)C[N+](C)(C)CC(CC(=O)[O-])O1
InChIKey: SPDGRWIGMIHIAC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2 using [3H]carnitine by radiometric assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 399.62, ALogP 3.77, HBA 4, HBD 1, PSA 69.59, QED 0.32
Compound (SMILES): O=C(O)C(=O)c1ccc(OCCOc2ccc3ccccc3c2)s1
InChIKey: IANOEARWEWNMSC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 3.63, HBA 5, HBD 1, PSA 72.83, QED 0.4
Compound (SMILES): O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccn2)cs1
InChIKey: BOUYMYAAZCWWFQ-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 379.49, ALogP 4.34, HBA 5, HBD 0, PSA 55.32, QED 0.66
Compound (SMILES): COc1ccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1
InChIKey: GMZPOPYXRNURFD-LJQANCHMSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of human CPT1A
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.44, ALogP 3.88, HBA 6, HBD 0, PSA 77.69, QED 0.63
Compound (SMILES): O=C(NCc1cccs1)c1nn(Cc2cccc(C(F)(F)F)c2)c2ccccc12
InChIKey: QWCISSBITHUYGR-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of human CPT1B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.44, ALogP 5.09, HBA 4, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
InChIKey: SQOXYOBZJLLXKB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 494.57, ALogP 4.02, HBA 5, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIKey: RMZZHWOSLFWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 520.92, ALogP 3.78, HBA 6, HBD 2, PSA 122.24, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: SPZKHICEEDMLAD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 486.93, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: QAZGHRFRENNQAG-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of human CPT1A
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 465.31, ALogP 4.74, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): CCCCCCOc1cccc(OCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)c1
InChIKey: PIIALPQJIBSJRM-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Inhibition of human CPT2
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 451.61, ALogP 2.32, HBA 5, HBD 2, PSA 99.72, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccccc2)cc1
InChIKey: XMZANRZZPLONQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic carbonic anhydrase 1 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 112.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 334.42, ALogP 2.11, HBA 4, HBD 1, PSA 80.47, QED 0.93
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: AAFALAKLPXVLIO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro Kinase Assay: In vitro kinase assays for c-Src variants were performed in 50 mM Tris (pH 8.0), 10 mM MgCl2 and 1 mg/mL BSA. When obtaining kinetic parameters (kcat, Km) kinase and peptide substrate (IYGEFKKK) (SEQ ID NO:51) concentrations were 2 nM and 500 μM, respectively, while ATP concentrations ranged from 2000-0.655 μM. Addition of nonradioactive ATP supplemented with 32P ATP (3,000 Ci/mmol, NEN) was used to initiate kinase reactions. Time points were selected such that product formation never exceeded 10%. Reactions were quenched by spotting 3 μL quantities onto phosphocellulose sheets (P81, Whatman). Afterwards, the sheets were washed 3×5 minutes in 0.5% phosphoric acid and dried. Radioactivity was measured by phosphorimaging and recorded on a Typhoon fluorescence imager (Molecular Dynamics).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.45, ALogP 2.47, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
InChIKey: GJFCSAPFHAXMSF-UXBLZVDNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 507.6, ALogP 4.9, HBA 7, HBD 3, PSA 112.14, QED 0.28
Compound (SMILES): C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(ccc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)c1O)C2=O
InChIKey: NYJGMJFBEVSQNN-CNRHASOASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 457.48, ALogP 1.31, HBA 9, HBD 2, PSA 122.6, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1
InChIKey: VVLHQJDAUIPZFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13×ATP (AS001A) and appropriate Tyr-Sox conjugated peptide substrates (KCZ1001) were prepared in 1× kinase reaction buffer consisting of 20 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EGTA, 5 mM β-glycerophosphate, 5% glycerol (10× stock, KB002A) and 0.2 mM DTT (DS001A). 5 μL of each enzyme were pre-incubated in a Corning (#3574) 384-well, white, non-binding surface microtiter plate (Corning, N.Y.) for 30 min. at 27° C. with a 0.5 μL volume of 50% DMSO and serially diluted compounds prepared in 50% DMSO. Kinase reactions were started with the addition of 45 μL of the ATP/Tyr-Sox peptide substrate mix and monitored every 30-90 seconds for 60 minutes at λex360/λem485 in a Synergy4 plate reader from BioTek (Winooski, Vt.). At the conclusion of each assay, progress curves from each well were examined for linear reaction kinetics and fit statistics (R2, 95% confidence interval, absolute sum of squares). Initial velocity (0 minutes to 30 minutes) from each reaction was determined from the slope of a plot of relative fluorescence units vs time (minutes) and then plotted against inhibitor concentration to estimate IC50 from log[Inhibitor] vs Response, Variable Slope model in GraphPad Prism from GraphPad Software (San Diego, Calif.).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 499.51, ALogP 4.77, HBA 8, HBD 4, PSA 130.16, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(CN2C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)Cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIKey: DNVFTXQYIYFQBW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 656.62, ALogP 6.61, HBA 8, HBD 2, PSA 112.16, QED 0.14
Compound (SMILES): CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1
InChIKey: MCIDWGZGWVSZMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.55, ALogP 4.89, HBA 5, HBD 2, PSA 76.98, QED 0.41
Compound (SMILES): C#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3cccc(OC)c3)c(=O)c12
InChIKey: YSQFSEVNOOJNRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta assessed as inhibition of H2O2-induced AKT phosphorylation by cell-based assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 529.56, ALogP 3.58, HBA 10, HBD 2, PSA 133.97, QED 0.31
Compound (SMILES): Cc1csc2nc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12
InChIKey: RSIWALKZYXPAGW-NSHDSACASA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% NP-40 and 2 mM DTT. 0.1 ul test compounds dissolved in DMSO were transferred from compound plates to white 384-well assay plates (Greiner LUMITRAC plates). The final concentration of DMSO was 1.25%. Enzyme solutions of 5.1 nM phosphor-Axl (see Axl autophosphorylation assay above), or 0.0625 nM c-Mer (Carna Biosciences, 08-108), or 0.366 nM Tyro3 (Life Technologies, PR7480A) were prepared in assay buffer. A 1 mM stock solution of peptide substrate Biotin-EQEDEPEGDYFEWLE-amide SEQ ID NO: 1 (Quality Controlled Biochemicals, MA) dissolved in DMSO was diluted to 1 uM in assay buffer containing 2000 uM ATP. 4 ul enzyme solution (or assay buffer for the enzyme blank) was added to the appropriate wells in each plate, and then 4 ul/well substrate solution was added to initiate the reaction. The plate was protected from light and incubated at room temperature for 60 min. The reaction was stopped by adding 4 ul detection solution containing 50 mM Tris-HCl, pH7.8, 150 mM NaCl, 0.05% BSA, 45 mM EDTA, 180 nM SA-APC (Perkin Elmer, CR130-100) and 3 nM Eu¿W1024 anti-phosphotyrosine PY20 (Perkin Elmer, AD0067). The plate was incubated for 1 h at room temperature, and HTRF (homogenous time resolved fluorescence) signal was measured on a PHERAstar FS plate reader (BMG labtech). Percentage of inhibition was calculated for each concentration and IC50 value was generated from curve fitting with GraphPad Prism software.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 421.46, ALogP 3.71, HBA 8, HBD 2, PSA 100.86, QED 0.46
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIKey: KRDULPYOVRWKMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: TAM Kinase Assay: The kinase assay buffer contained 50 mM HEPES, pH7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% NP-40 and 2 mM DTT. 0.1 ul test compounds dissolved in DMSO were transferred from compound plates to white 384-well assay plates (Greiner LUMITRAC plates). The final concentration of DMSO was 1.25%. Enzyme solutions of 5.1 nM phosphor-Axl (see Axl autophosphorylation assay above), or 0.0625 nM c-Mer (Carna Biosciences, 08-108), or 0.366 nM Tyro3 (Life Technologies, PR7480A) were prepared in assay buffer. A 1 mM stock solution of peptide substrate Biotin-EQEDEPEGDYFEWLE-amide SEQ ID NO: 1 (Quality Controlled Biochemicals, MA) dissolved in DMSO was diluted to 1 uM in assay buffer containing 2000 uM ATP. 4 ul enzyme solution (or assay buffer for the enzyme blank) was added to the appropriate wells in each plate, and then 4 ul/well substrate solution was added to initiate the reaction. The plate was protected from light and incubated at room temperature for 60 min. The reaction was stopped by adding 4 ul detection solution containing 50 mM Tris-HCl, pH7.8, 150 mM NaCl, 0.05% BSA, 45 mM EDTA, 180 nM SA-APC (Perkin Elmer, CR130-100) and 3 nM Eu¿W1024 anti-phosphotyrosine PY20 (Perkin Elmer, AD0067). The plate was incubated for 1 h at room temperature, and HTRF (homogenous time resolved fluorescence) signal was measured on a PHERAstar FS plate reader (BMG labtech). Percentage of inhibition was calculated for each concentration and IC50 value was generated from curve fitting with GraphPad Prism software.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 419.85, ALogP 4.93, HBA 6, HBD 2, PSA 92.27, QED 0.43
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human SK-OV-3 cells assessed as reduction in AKT phosphorylation at S473 residue incubated for 30 mins
Measurement: IC50 = 8695.5 nM (pChEMBL 5.059999942779541)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45