lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc([C@H](CCN(C)C)n2cc(NC(=O)c3n[nH]c4c3CCC(C)(C)C4)cn2)c1
InChIKey: IXJCBGOCROYMTK-QFIPXVFZSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 434.59, ALogP 4.22, HBA 5, HBD 2, PSA 78.84, QED 0.58
Compound (SMILES): CN(C)CC[C@@H](c1cccc(Cl)c1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
InChIKey: PGNRWZCKDIYZQF-NRFANRHFSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 455.01, ALogP 4.57, HBA 5, HBD 2, PSA 78.84, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: JBDDWLROQZRLAO-KKUMJFAQSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of vitronectin binding to human alphaVbeta5 integrin after 1 hr by ELISA
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 493.52, ALogP -2.54, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccsc3)cn21
InChIKey: PNMQDIXULZYDDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-ABL (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.47, ALogP 3.05, HBA 4, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccncc3)cn21
InChIKey: RIJFIAYCCAIZAK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 4608 nM (pChEMBL 5.340000152587891)
Descriptors: MW 340.43, ALogP 2.39, HBA 4, HBD 2, PSA 76.02, QED 0.9
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: QTZUMCMRRPENJM-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 449.91, ALogP 2.66, HBA 6, HBD 3, PSA 99.61, QED 0.65
Compound (SMILES): CC(C)(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2
InChIKey: STFFCSOBZWGSOQ-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 3009 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.9, ALogP 3.28, HBA 5, HBD 3, PSA 90.38, QED 0.7
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(N[C@H]3CC[C@H](O)C3)nc2C1
InChIKey: WWICKOZEDYDNGS-YZVOILCLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.91, ALogP 2.4, HBA 6, HBD 4, PSA 110.61, QED 0.56
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)CN(C(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)CC3)ccn1
InChIKey: ZGOWDCNCCJWTOO-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.37, ALogP 5.06, HBA 5, HBD 2, PSA 83.04, QED 0.57
Compound (SMILES): Fc1ccc(Oc2ncnc3[nH]ccc23)cc1
InChIKey: OSVVWQSAPRHYFQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 229.21, ALogP 2.89, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): O=C(O)c1cc2cnccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIKey: YYRGWTNWICCJEY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay
Measurement: IC50 = 15750 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.3, ALogP 3.71, HBA 5, HBD 1, PSA 73.58, QED 0.72
Compound (SMILES): O=C1c2ccc(OCc3cccc(F)c3)nc2CCN1c1ccc(F)cc1
InChIKey: USAYADIEFCUQRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 366.37, ALogP 4.14, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): O=C1c2ccc(OCc3cccc(F)c3)nc2CCN1c1ccc(F)cn1
InChIKey: DJBWIYZENFALFQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 367.36, ALogP 3.54, HBA 4, HBD 0, PSA 55.32, QED 0.71
Compound (SMILES): O=C1c2ccc(OCc3ccccc3)nc2CCN1Cc1ccccc1
InChIKey: QFHIZTIQKQPCIE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 2765 nM (pChEMBL 5.559999942779541)
Descriptors: MW 344.41, ALogP 3.86, HBA 3, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): O=C1NCCc2nc(COc3ccccc3)ccc21
InChIKey: PHEFWHNKDLACLS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.95, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C1NCCc2nc(COc3cccc(F)c3)ccc21
InChIKey: DJXWKSCORZAPQN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.28, ALogP 2.09, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CC(C)CN1CCc2nc(COc3cccc(F)c3)ccc2C1=O
InChIKey: GLHZUJWINWMGLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 1149 nM (pChEMBL 5.940000057220459)
Descriptors: MW 328.39, ALogP 3.45, HBA 3, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): O=C1c2ccc(COc3cccc(F)c3)nc2CCN1CC1CC1
InChIKey: ISDJKQUVXHKWIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.37, ALogP 3.21, HBA 3, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): O=C1c2ccc(COc3ccccc3)nc2CCN1c1ccc(F)cc1
InChIKey: ZGDYNIFWSYGQCF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.38, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): O=C1c2ccc(COc3cccc(F)c3)nc2CCN1c1ccc(F)cc1
InChIKey: BHCSFEWFNXLJEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 366.37, ALogP 4.14, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): O=C1c2ccc(COc3cccc(F)c3)nc2CCN1c1ccc(F)cn1
InChIKey: WSLOMUUZOMJLPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.36, ALogP 3.54, HBA 4, HBD 0, PSA 55.32, QED 0.71
Compound (SMILES): O=C1c2ccc(COc3cccc(F)c3)nc2CCN1Cc1ccccc1
InChIKey: LNWRCPWIKGWYIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.4, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): C=CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: YAABAAPIHZWIND-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin)
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 275.35, ALogP 2.88, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): N#Cc1ccc2c(c1)cc(C(=O)O)n2CCOc1ccc(OC(F)(F)F)cc1
InChIKey: AHTITYNYBDULQW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.32, ALogP 4.19, HBA 5, HBD 1, PSA 84.48, QED 0.68
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21)NCc1cccc(F)c1
InChIKey: YCASZMQQNSTXQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 445.42, ALogP 4.3, HBA 3, HBD 2, PSA 63.13, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)N2CCc3cnc(NC(C)C)nc3C2)cc1
InChIKey: SJYPKPGWBGKXLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.44, ALogP 2.57, HBA 5, HBD 2, PSA 79.38, QED 0.86
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(Nc3ccc(F)cc3)nc2C1
InChIKey: GZSVVWUDPZNIFB-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 459.88, ALogP 3.95, HBA 5, HBD 3, PSA 90.38, QED 0.54
Compound (SMILES): Cc1noc(C)c1Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2
InChIKey: UWAKJZZVCFOXJQ-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 13238 nM (pChEMBL 4.880000114440918)
Descriptors: MW 460.9, ALogP 3.42, HBA 7, HBD 3, PSA 116.41, QED 0.53
Compound (SMILES): Cl.O=C(Nc1ccsc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: HOSNMDQVSBGHHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 328.44, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cl.O=C(Nc1ccsc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: BTLAQJCQPOSTCM-NTISSMGPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 328.44, ALogP 4.06, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cl.O=C(Nc1ccsc1-c1ccccc1)O[C@@H]1CN2CCC1CC2
InChIKey: BTLAQJCQPOSTCM-PKLMIRHRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 328.44, ALogP 4.06, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(Nc1ncsc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: AKKPWVBXVPTCCP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 329.43, ALogP 3.6, HBA 5, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): Cl.O=C(Nc1ncsc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: UDMGOQILGTZHGN-UQKRIMTDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 329.43, ALogP 3.45, HBA 5, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): Cl.O=C(Nc1scnc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: KSUWOIBGGMBWIE-UQKRIMTDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 329.43, ALogP 3.45, HBA 5, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): Cl.O=C(Nc1ncoc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: QJPAAZYPWURQRD-UQKRIMTDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 313.36, ALogP 2.98, HBA 5, HBD 1, PSA 67.6, QED 0.94
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ccsc3-c3ccccc3)(CC1)CC2.[I-]
InChIKey: WEAVSVUDUJSNQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 343.47, ALogP 4.35, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3ccccc3)(CC1)CC2.[I-]
InChIKey: WSOKVSHVRBRJHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 344.46, ALogP 3.74, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1ccccc1)C2.[I-]
InChIKey: LQDXKSHAKSYRJH-YAMMMNJUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 344.46, ALogP 3.6, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ncsc1-c1cccc(Cl)c1)C2.[I-]
InChIKey: DMYMHWZDYNBJLD-CUTBRAQKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.91, ALogP 4.25, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3cccc(Cl)c3)(CC1)CC2.[I-]
InChIKey: KYKFXCDWPHLYBD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 378.91, ALogP 4.39, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3ccc(F)cc3)(CC1)CC2.[I-]
InChIKey: LMYMCSKJHUJRMV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 362.45, ALogP 3.88, HBA 4, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3cccc(C(F)(F)F)c3)(CC1)CC2.[I-]
InChIKey: JHEVTNWKHHRBDE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 412.46, ALogP 4.76, HBA 4, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1ccccc1)CC2
InChIKey: PYEZQCXEGLBZNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 4384 nM (pChEMBL 5.360000133514404)
Descriptors: MW 325.42, ALogP 2.56, HBA 4, HBD 2, PSA 70.15, QED 0.91
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(F)cc1)CC2
InChIKey: IKLNJGRFLBTVNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 343.41, ALogP 2.7, HBA 4, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(Cl)cc1)CC2
InChIKey: NMUQYLRAMRYBOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 359.86, ALogP 3.22, HBA 4, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1cccc(F)c1)CC2
InChIKey: YRVANEFKIQQKEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 2611 nM (pChEMBL 5.579999923706055)
Descriptors: MW 343.41, ALogP 2.7, HBA 4, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): CC(=O)Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2
InChIKey: NQDFUSPJLXMKLY-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 7438 nM (pChEMBL 5.130000114440918)
Descriptors: MW 407.83, ALogP 2.03, HBA 5, HBD 3, PSA 107.45, QED 0.72
Compound (SMILES): Cn1cc(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)CC3)cn1
InChIKey: CRRMNNYNVRDTMD-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 445.89, ALogP 2.55, HBA 7, HBD 3, PSA 108.2, QED 0.56
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)CC3)ccn1
InChIKey: YDGXBGVSINILPS-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 456.91, ALogP 3.52, HBA 6, HBD 3, PSA 103.27, QED 0.54
Compound (SMILES): O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: OJRJASQFNLOAKZ-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.91, ALogP 2.66, HBA 6, HBD 3, PSA 99.61, QED 0.65
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1
InChIKey: FBWAJWVVFJJYLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.1, ALogP 5.03, HBA 6, HBD 3, PSA 91.48, QED 0.38
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCCCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1
InChIKey: GWZPCOVXCOPKJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 515.12, ALogP 5.42, HBA 6, HBD 3, PSA 91.48, QED 0.33
Compound (SMILES): NCCOCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: ZVWLZBKDMMRTNF-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.61, ALogP 3.2, HBA 8, HBD 6, PSA 141.86, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: ABNDMYBELMAXRP-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 574.68, ALogP 4.75, HBA 8, HBD 6, PSA 144.94, QED 0.13
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)c5ccccc5)cc43)c2=O)CC1
InChIKey: DVKRGBKLBUBBRE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 555.66, ALogP 3.99, HBA 8, HBD 2, PSA 99.67, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: QUGYQBYWGZYWAK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 569.69, ALogP 3.92, HBA 8, HBD 2, PSA 99.67, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCc5ccccc5)cc43)c2=O)CC1
InChIKey: WBCDPYPSNVABPM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 597.74, ALogP 4.7, HBA 8, HBD 2, PSA 99.67, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCCc5ccccc5)cc43)c2=O)CC1
InChIKey: VZCKRSFEOTUZRB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 611.77, ALogP 5.09, HBA 8, HBD 2, PSA 99.67, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCC(=O)NCc5ccccc5)cc43)c2=O)CC1
InChIKey: RJBQBCGUVQKYIY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 640.77, ALogP 3.77, HBA 9, HBD 3, PSA 128.77, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCC(=O)NCc5ccccc5)cc43)c2=O)CC1
InChIKey: QOHXQKYNPKCPIA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 654.79, ALogP 4.16, HBA 9, HBD 3, PSA 128.77, QED 0.18
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCNCC1
InChIKey: LZAYOZUFUAMFLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 211.69, ALogP 1.91, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)NCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: BHOHPRFNAQMPCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 354.88, ALogP 3.15, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: ZHCQTOYNHYNIPE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 368.9, ALogP 3.54, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2sc3nc(OC)c(Cl)c(C)c3c2N)CC1
InChIKey: MAPGIJMBSHARKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 490.03, ALogP 3.41, HBA 8, HBD 2, PSA 92.95, QED 0.52
Compound (SMILES): Fc1ccc(Oc2nccc3[nH]ccc23)c(F)c1
InChIKey: RELPPOJGGXOECP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 246.22, ALogP 3.63, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): O=C(NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)c1ccccc1
InChIKey: MAGFMLFJHURCEK-HKBQPEDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 578.67, ALogP 4.65, HBA 7, HBD 6, PSA 135.71, QED 0.11
Compound (SMILES): C[N+]12CCC(OC(=O)Nc3ncsc3-c3cc(Cl)cc(Cl)c3)(CC1)CC2.[I-]
InChIKey: WTURHVWVCZSMMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 413.35, ALogP 5.05, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1/C(CO)=C/[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]([C@H]1OC)C2(C)C
InChIKey: HGDPQMSQQDGHCH-PAFBSFPRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 562.66, ALogP 2.7, HBA 10, HBD 1, PSA 137.96, QED 0.17
Compound (SMILES): CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(\C)[C@H]1OC(C)=O)O4)C2(C)C
InChIKey: NBOOSGFCVGWEFX-FOZGGXQVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 534.65, ALogP 3.15, HBA 9, HBD 1, PSA 128.73, QED 0.24
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21)NCC1CCOCC1
InChIKey: GUZJUXQQGHIDBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 435.45, ALogP 3.39, HBA 4, HBD 2, PSA 72.36, QED 0.76
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21)NCC1CCCCC1
InChIKey: PKRBTUYJUUCTBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.47, ALogP 4.55, HBA 3, HBD 2, PSA 63.13, QED 0.73
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3ccccc3F)cn21)NCC1CCCCC1
InChIKey: FAUBVGRKHQVHTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 383.47, ALogP 3.67, HBA 3, HBD 2, PSA 63.13, QED 0.83
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cccc(F)c3)cn21)NCC1CCCCC1
InChIKey: DGBIYWPBTYDPDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 383.47, ALogP 3.67, HBA 3, HBD 2, PSA 63.13, QED 0.83
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3ccc(F)c(F)c3)cn21)NCC1CCCCC1
InChIKey: SGXRBZAUSKURHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.46, ALogP 3.8, HBA 3, HBD 2, PSA 63.13, QED 0.8
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3ccnc(Cl)n3)cn21)NCC1CCCCC1
InChIKey: YJCCOUKVNAPQTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 401.9, ALogP 2.97, HBA 5, HBD 2, PSA 88.91, QED 0.75
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3cn[nH]c3)cn21)NCc1cccc(F)c1
InChIKey: MFMLSRTXWSRZJT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 367.38, ALogP 2.01, HBA 4, HBD 3, PSA 91.81, QED 0.64
Compound (SMILES): O=C(CC1CNC(=O)c2cc(-c3ccc(F)c(F)c3)cn21)NCc1ccco1
InChIKey: RDHJWXPEAUFUNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 2222 nM (pChEMBL 5.650000095367432)
Descriptors: MW 385.37, ALogP 3.02, HBA 4, HBD 2, PSA 76.27, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)NCCCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: WQIQKJZEKYFKAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.93, ALogP 3.93, HBA 4, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2sc3nc(OC)c(Cl)c(C)c3c2N)CC1
InChIKey: RULOOZJTFYDVKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 518.08, ALogP 4.19, HBA 8, HBD 2, PSA 92.95, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2sc3nc(OC)c(Cl)c(C)c3c2N)CC1
InChIKey: HNFWRWQITYFMNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 532.11, ALogP 4.58, HBA 8, HBD 2, PSA 92.95, QED 0.37
Compound (SMILES): COc1nc2sc(C(=O)NCCCCCCN3CCC(c4ccc(Cl)cc4)CC3)c(N)c2c(C)c1Cl
InChIKey: VDABMKZNXMFUQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 549.57, ALogP 6.67, HBA 6, HBD 2, PSA 80.48, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RGAGEHAXWCECRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 416.39, ALogP 4.81, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): COc1nc2sc(C(=O)NCCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c(N)c2c(C)c1Cl
InChIKey: YPDIYQUBODHVII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 570.97, ALogP 5.88, HBA 7, HBD 2, PSA 83.72, QED 0.31
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCOCC5)cc4)cc3)ccc(O)c2[nH]1
InChIKey: GPANSMBREMKPKY-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 544.65, ALogP 3.55, HBA 8, HBD 5, PSA 119.08, QED 0.17
Compound (SMILES): CS(=O)(=O)N1CCN(CCOc2ccc(Nc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)CC1
InChIKey: RIXSFNWLADAXSB-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 621.76, ALogP 2.8, HBA 9, HBD 5, PSA 147.23, QED 0.14
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(F)cc3)CC2)cc1
InChIKey: ZNBAXIPHEFMSPS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 491.01, ALogP 6, HBA 4, HBD 1, PSA 49.64, QED 0.36
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: JZEFDHAAEABKGE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 492, ALogP 4.95, HBA 5, HBD 1, PSA 52.88, QED 0.41
Compound (SMILES): CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: JAKPRCPHHDOYBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 558, ALogP 5.71, HBA 6, HBD 1, PSA 62.11, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(N)N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2N=C1
InChIKey: FTXNPYIPSVJOQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 582.44, ALogP 3.01, HBA 10, HBD 2, PSA 157.73, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nc4c5ccccc5nc-4nc32)cc1
InChIKey: JGFZOVCDSIRYEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 570.43, ALogP 4.8, HBA 8, HBD 1, PSA 121.06, QED 0.33
Compound (SMILES): CC(=O)N1C(=O)/C(=N\n2cnc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c2=N)c2ccccc21
InChIKey: DJUQICCUITZIHK-PYHJOOOVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 630.48, ALogP 3.53, HBA 9, HBD 2, PSA 156.5, QED 0.31
Compound (SMILES): O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCCCc4ccc(O)cc4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIKey: PKNDHVGUXLBYND-YMFHZNNKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescein-labeled BID from His-tagged MCL-1 (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.51, ALogP 5.07, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCCCCCc4ccc(O)cc4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIKey: OMHJQGZJZUFMMT-AJHRVBBASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescein-labeled BID from His-tagged MCL-1 (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 406.57, ALogP 5.85, HBA 2, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCc4ccc(O)c(O)c4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIKey: WRFCXWWPRNBPHO-WZQJHFQRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of fluorescein-labeled BID from His-tagged MCL-1 (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 366.46, ALogP 3.99, HBA 3, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): CC(NC1CC1)C(=O)c1cccc(Cl)c1.Cl
InChIKey: KAVKLTFECFTRLH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of SERT-mediated serotonin release in rat synaptosomes
Measurement: EC50 = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 223.7, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): C[C@H](NC1CC1)C(=O)c1cccc(Cl)c1.Cl
InChIKey: KAVKLTFECFTRLH-QRPNPIFTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of SERT-mediated serotonin release in rat synaptosomes
Measurement: EC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 223.7, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): C[C@@H](NC1CC1)C(=O)c1cccc(Cl)c1.Cl
InChIKey: KAVKLTFECFTRLH-DDWIOCJRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of SERT-mediated serotonin release in rat synaptosomes
Measurement: EC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 223.7, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCNC(C)C(=O)c1cccc(Cl)c1
InChIKey: ZMJIUWPWADQNLC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated serotonin uptake in rat synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.69, ALogP 2.52, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(NC1CC1)C(=O)c1cccc(Br)c1.Cl
InChIKey: RRCPPJSKVGNERA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of SERT-mediated serotonin release in rat synaptosomes
Measurement: EC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 268.15, ALogP 2.77, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)C(C)NC2CC2)c1.O=C(O)/C=C/C(=O)O
InChIKey: XZZAUYYNSPXRGC-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of SERT-mediated serotonin release in rat synaptosomes
Measurement: EC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 203.28, ALogP 2.32, HBA 2, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): COc1cccc(C(=O)C(C)NC2CC2)c1.Cl
InChIKey: QTWRMZNTSSDFFZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of SERT-mediated serotonin release in rat synaptosomes
Measurement: EC50 = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 219.28, ALogP 2.02, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CC(NC1CC1)C(=O)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
InChIKey: USFNWTYWTKRCCN-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of SERT-mediated serotonin release in rat synaptosomes
Measurement: EC50 = 1632 nM (pChEMBL 5.789999961853027)
Descriptors: MW 223.7, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)C(C)NC2CC2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: YMEOVQVIOMPXPW-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of SERT-mediated serotonin release in rat synaptosomes
Measurement: EC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 203.28, ALogP 2.32, HBA 2, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): CC(NC1CC1)C(=O)c1ccc(Cl)c(Cl)c1.Cl
InChIKey: FLUCPARIPICTSF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of SERT-mediated serotonin release in rat synaptosomes
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 258.15, ALogP 3.32, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)C(C)NC2CC2)cc1Cl.Cl
InChIKey: SWKNZNVQYXXKKN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of SERT-mediated serotonin release in rat synaptosomes
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 237.73, ALogP 2.97, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(N)Cc1cccc(Cl)c1.Cl
InChIKey: FTQFHXURUUGDCN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of SERT-mediated serotonin release in rat synaptosomes
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 169.65, ALogP 2.23, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CNC(C)C(=O)c1cccc(Cl)c1.Cl
InChIKey: QXEPSICDXPPHTO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of SERT-mediated serotonin release in rat synaptosomes
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 197.66, ALogP 2.13, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): CCC(Cc1ccccc1)NC.Cl
InChIKey: WUPJQYUXBYTUPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of SERT-mediated serotonin release in rat synaptosomes
Measurement: EC50 = 4698 nM (pChEMBL 5.329999923706055)
Descriptors: MW 163.26, ALogP 2.23, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CCC(NC)C(=O)c1ccccc1
InChIKey: DDPMGIMJSRUULN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated serotonin uptake in rat synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 177.25, ALogP 1.87, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CCNC(C)C(=O)c1ccccc1
InChIKey: LYMHIBZGTAPASQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of SERT (unknown origin)-mediated serotonin release
Measurement: EC50 = 2118 nM (pChEMBL 5.670000076293945)
Descriptors: MW 177.25, ALogP 1.87, HBA 2, HBD 1, PSA 29.1, QED 0.71