lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1c(O)c(/N=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc2ccccc12
InChIKey: SOENMTNLSXPXBX-GHVJWSGMSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 454.49, ALogP 4.92, HBA 8, HBD 3, PSA 141.31, QED 0.35
Compound (SMILES): N#Cc1nc(CCCNCC(N)=O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: CMOAHEOOGDVZEW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.34, ALogP 2.04, HBA 5, HBD 2, PSA 104.69, QED 0.73
Compound (SMILES): CC(C)(NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O
InChIKey: XCVJGPONRKMMGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 391.4, ALogP 2.82, HBA 5, HBD 2, PSA 104.69, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCCNCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SLFMBCYJHWCXIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 = 7243 nM (pChEMBL 5.139999866485596)
Descriptors: MW 466.8, ALogP 4.09, HBA 5, HBD 3, PSA 84.97, QED 0.44
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](N2CCCC2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RHVQKCNMAFZXCK-OUPRXKBMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 514.51, ALogP 6.07, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YQWFRRKEAFMCAV-XWRIVVANSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 489.46, ALogP 5.12, HBA 3, HBD 3, PSA 76.38, QED 0.49
Compound (SMILES): [K+].[S-]c1nnc(C2CNc3cc(Cl)ccc3O2)n1Cc1ccc(-c2ccccc2)cc1
InChIKey: ANZYDZCDJXPTJV-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.95, ALogP 5.48, HBA 6, HBD 2, PSA 51.97, QED 0.42
Compound (SMILES): [K+].[S-]c1nnc(Cc2nc(-c3ccccc3)no2)n1CCCc1ccccc1
InChIKey: QGLPYGYTSVOVCV-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 377.47, ALogP 3.84, HBA 7, HBD 1, PSA 69.63, QED 0.5
Compound (SMILES): Cc1cccc(Oc2c(C(=O)N3CCNCC3)c3ccccc3n2-c2ccccc2)c1
InChIKey: CFEZUIYKUGSZFS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 411.51, ALogP 4.78, HBA 4, HBD 1, PSA 46.5, QED 0.53
Compound (SMILES): O=C(c1c(Oc2cccc(F)c2)n(-c2ccccc2)c2ccccc12)N1CCNCC1
InChIKey: VCQIDXKDIBCRAR-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 415.47, ALogP 4.61, HBA 4, HBD 1, PSA 46.5, QED 0.53
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(O)cc2n1-c1ccccc1
InChIKey: NMXIZGRVJQTWOP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.52, ALogP 4.42, HBA 4, HBD 2, PSA 57.5, QED 0.49
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(O)ccc2n1-c1ccccc1
InChIKey: ANSLFCOQRNJOIK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.52, ALogP 4.42, HBA 4, HBD 2, PSA 57.5, QED 0.49
Compound (SMILES): Clc1n[nH]c2cccc(Nc3ccnc(Nc4cc(N5CCOCC5)cc(N5CCOCC5)c4)n3)c12
InChIKey: ITPFTDUSDPSFON-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 507, ALogP 4.17, HBA 9, HBD 3, PSA 103.46, QED 0.36
Compound (SMILES): CN(c1ccnc(Nc2cc(N3CCOCC3)nc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12
InChIKey: SEOHGWZXTWJVDE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 487.57, ALogP 2.93, HBA 10, HBD 2, PSA 107.56, QED 0.42
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIKey: NFXFNBIPWUYEIM-WXFUMESZSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 372.47, ALogP 2.97, HBA 4, HBD 2, PSA 56.59, QED 0.64
Compound (SMILES): CC[C@]1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)C[C@H]1C
InChIKey: APCIJLSLTZSAOG-UZUQRXQVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 625.69, ALogP 3.88, HBA 7, HBD 1, PSA 122.62, QED 0.38
Compound (SMILES): C[C@H](c1ccccc1)N(Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: JMMPKBPGSBAYSV-CGKQSPDFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 504.63, ALogP 5.75, HBA 4, HBD 1, PSA 75.19, QED 0.38
Compound (SMILES): COCC(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCOCC1
InChIKey: PLMCBNZBRRICKA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 440.53, ALogP 2.65, HBA 10, HBD 2, PSA 105.49, QED 0.45
Compound (SMILES): CCOCC(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCOCC1
InChIKey: VOYPRSLUKMTMBM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 454.56, ALogP 3.04, HBA 10, HBD 2, PSA 105.49, QED 0.42
Compound (SMILES): O=C(NCc1cccnc1N1CCCCC1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: IVBTXSATVJWRLA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.92, ALogP 4.72, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): O=C(NCc1cccnc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: FNEDVEXAIMFBRN-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 408.89, ALogP 3.56, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cccc(F)c3)C3CN(S(=O)(=O)C4CC4)C3)C[C@H]2C1
InChIKey: QLVOILJNRVKKRP-KMXBQNHCSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 541.69, ALogP 2.83, HBA 6, HBD 0, PSA 86.71, QED 0.51
Compound (SMILES): Cc1cc(N[C@H](CCCCNCc2ccc([N+](=O)[O-])cc2)C(=O)NO)cc(C)c1F
InChIKey: UVKRJBLKXFSHCX-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 418.47, ALogP 3.6, HBA 6, HBD 4, PSA 116.53, QED 0.19
Compound (SMILES): Cc1cc(N[C@H](CCCCNCc2ccc(C(C)(C)C)cc2)C(=O)NO)cc(C)c1F
InChIKey: TVTWIMJVTCVBQS-JOCHJYFZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 429.58, ALogP 4.99, HBA 4, HBD 4, PSA 73.39, QED 0.24
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: OZPPXLLGZFFHHK-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 549.32, ALogP 6.52, HBA 4, HBD 0, PSA 51.13, QED 0.26
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(OCc3ccc(F)cc3)c2)C(C(F)(F)F)=NN1c1cccc(Br)c1
InChIKey: CKHBSCZOTWJUOF-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 535.29, ALogP 6.22, HBA 4, HBD 1, PSA 62.13, QED 0.31
Compound (SMILES): CC(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: MTMPMDZHCAGNOP-OBYDGYHJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 350.46, ALogP 3.16, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CCCOC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: SSLZFXAKKAGXLV-OBYDGYHJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 350.46, ALogP 3.16, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1sccc1Cl
InChIKey: JMUKWVCHLKIZFA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 440.93, ALogP 5.56, HBA 7, HBD 0, PSA 65.22, QED 0.23
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccsc1
InChIKey: HXNBDGQJLOLYJM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 406.49, ALogP 4.9, HBA 7, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NIOZZHKKJJBKHV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 502.9, ALogP 6.51, HBA 6, HBD 0, PSA 65.22, QED 0.18
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccc3ccccc3c2)o1)c1ccc(F)cc1
InChIKey: USHXQDWLBSCRJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 418.45, ALogP 4.98, HBA 6, HBD 0, PSA 65.22, QED 0.26
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21
InChIKey: GZUJWWLJFFDFPG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 497.56, ALogP 4.14, HBA 7, HBD 2, PSA 118.27, QED 0.32
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCCOC
InChIKey: KBZVYTQIKLZGJT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 433.51, ALogP 3.73, HBA 6, HBD 2, PSA 109.04, QED 0.47
Compound (SMILES): O=c1cc(-c2cccc(-c3ccccc3)c2)c2cccnc2n1O
InChIKey: WZVUNOFULLKODA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 314.34, ALogP 3.97, HBA 4, HBD 1, PSA 55.12, QED 0.57
Compound (SMILES): Cc1ccc(N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: XJMHSFGWPFAGDV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]MSP from rat dopamine D4 receptor expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 341.43, ALogP 2.69, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C(NCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)cc1
InChIKey: ISOUPXKKYOUPJK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]MSP from rat dopamine D4 receptor expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 368.41, ALogP 2.52, HBA 5, HBD 1, PSA 61.61, QED 0.75
Compound (SMILES): NC(=O)c1cc(-c2ccnc(Nc3ccccc3)n2)[nH]c1-c1ccccc1
InChIKey: ULBMJFDNOMWCTI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 355.4, ALogP 3.98, HBA 4, HBD 3, PSA 96.69, QED 0.5
Compound (SMILES): COc1ccccc1-c1[nH]c(-c2ccncc2)cc1C(N)=O
InChIKey: LOJQFXGCPMRUIK-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 293.33, ALogP 2.85, HBA 3, HBD 2, PSA 81, QED 0.78
Compound (SMILES): COc1cccc(-c2[nH]c(-c3ccncc3)cc2C(N)=O)c1
InChIKey: GQGDIBZCZVAYNM-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 293.33, ALogP 2.85, HBA 3, HBD 2, PSA 81, QED 0.78
Compound (SMILES): CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](n2cc(C3(O)CCCC3)nn2)[C@H]1NC(C)=O
InChIKey: VTDCKCKCZWKRBP-YQVWRLOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A nuraminidase N1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 420.51, ALogP 2.07, HBA 7, HBD 3, PSA 126.57, QED 0.59
Compound (SMILES): CCC(CC)O[C@@H]1CC(C(=O)O)C=C(n2cc(C(C)(C)O)nn2)[C@H]1NC(C)=O.N=C(N)NCCC[C@H](N)C(=O)O
InChIKey: JTOCGIOVSPVBMZ-IQOSNXECSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A nuraminidase N1
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 394.47, ALogP 1.53, HBA 7, HBD 3, PSA 126.57, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2
InChIKey: LGUUETDTMQTHML-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of CAMK4
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 548.11, ALogP 5.45, HBA 6, HBD 2, PSA 87.22, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(CN3CCC(Cc4ccc(I)cc4)CC3)[nH]c2c1
InChIKey: ZJNLXQGQBWLKIU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from NR2B receptor in rat cortical synaptic membranes
Measurement: Ki = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 524.43, ALogP 3.99, HBA 4, HBD 2, PSA 78.09, QED 0.48
Compound (SMILES): Oc1ccc2nc(CN3CCC(Oc4ccc(I)cc4)CC3)[nH]c2c1
InChIKey: DHKQNLBWLCGDAK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from NR2B receptor in rat cortical synaptic membranes
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 449.29, ALogP 3.92, HBA 4, HBD 2, PSA 61.38, QED 0.59
Compound (SMILES): COCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F
InChIKey: UUDUVLNYHIGWDK-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.41, ALogP 2.76, HBA 5, HBD 1, PSA 77.15, QED 0.74
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N
InChIKey: JZQHTDKITQYMAR-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.4, ALogP 3.22, HBA 4, HBD 1, PSA 67.92, QED 0.78
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C(F)CCCF)c2)N=C1N
InChIKey: YLNRJQOYJWXWBO-FBLFFUNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.41, ALogP 4.08, HBA 4, HBD 1, PSA 67.92, QED 0.65
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCF)c2)N=C1N
InChIKey: LMLIBMAHTWKELB-XGLIRFAXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.4, ALogP 3.69, HBA 4, HBD 1, PSA 67.92, QED 0.77
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCC(F)F)c2)N=C1N
InChIKey: RFTVUHNWLSBSCT-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.36, ALogP 2.96, HBA 5, HBD 1, PSA 77.15, QED 0.71
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCC(F)F)c2)N=C1N
InChIKey: KIAGCWNNPCJGFV-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 429.35, ALogP 3.1, HBA 5, HBD 1, PSA 77.15, QED 0.69
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ABMSRNRLDZVJFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 2131 nM (pChEMBL 5.670000076293945)
Descriptors: MW 468.58, ALogP 2.16, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): Cc1c(C(=O)NCCN(C)C)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: GEQBRMQNFQOZQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 476.6, ALogP 3.54, HBA 5, HBD 2, PSA 97.43, QED 0.43
Compound (SMILES): Fc1cccc(-c2ccccc2)c1Nc1nc(Cl)nc(NCc2ccc3occc3c2)n1
InChIKey: SPXNACLKEBXSPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.89, ALogP 6.43, HBA 6, HBD 2, PSA 75.87, QED 0.31
Compound (SMILES): COc1nc(NCc2ccc3occc3c2)nc(Nc2c(C)cccc2-c2ccccc2)n1
InChIKey: TXZHTOSHPCFTKR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 437.5, ALogP 5.96, HBA 7, HBD 2, PSA 85.1, QED 0.32
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: ZPQLCRIOLZPVJB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 360.29, ALogP 4.7, HBA 4, HBD 1, PSA 68.12, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: XIBAUTSZDOVNEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 350.44, ALogP 5.4, HBA 4, HBD 1, PSA 54.98, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@@H](CC1CCN(C(=N)N)CC1)NS(=O)(=O)Cc1ccccc1
InChIKey: HMQWIRFHNFIEBD-VQTJNVASSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 565.7, ALogP -1.47, HBA 7, HBD 8, PSA 236.45, QED 0.05
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1
InChIKey: HGVDHZBSSITLCT-JLJPHGGASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 548.07, ALogP 1.29, HBA 8, HBD 3, PSA 136.63, QED 0.48
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIKey: XILQKEHRYUALQZ-SNVBAGLBSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABA-A alpha-1-beta-2-gamma-2 receptor expressed in Xenopus laevis
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 352.32, ALogP 3.85, HBA 6, HBD 0, PSA 68.84, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C(F)F)c2)CC1
InChIKey: SXBWNENFIQGMLK-FCHUYYIVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 466.52, ALogP 4.19, HBA 3, HBD 3, PSA 61.36, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(CF)CF)c2)CC1
InChIKey: SMTZXKMQADBRPC-XZOQPEGZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.52, ALogP 3.85, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1ccc(O)c(C(=O)O)c1
InChIKey: CAMUDURGYCTTQC-RLPYSRNMSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 456.44, ALogP 5.18, HBA 9, HBD 3, PSA 170.57, QED 0.32
Compound (SMILES): O=C(O)c1c(O)c(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc2ccccc12
InChIKey: LCGXWMRUOJJEIS-OCOZRVBESA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 448.46, ALogP 4.85, HBA 7, HBD 3, PSA 141.31, QED 0.36
Compound (SMILES): N#Cc1nc(CCCNC2(C(N)=O)CC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: PJWDCICTRLASSV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.38, ALogP 2.57, HBA 5, HBD 2, PSA 104.69, QED 0.71
Compound (SMILES): N#Cc1nc(CCCNC2(C(N)=O)CCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: PKCHSZZZFHSIGB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.41, ALogP 2.96, HBA 5, HBD 2, PSA 104.69, QED 0.69
Compound (SMILES): Cc1c(C(=O)NCCCNCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GHNBODCHAPJFCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.85, ALogP 4.87, HBA 5, HBD 3, PSA 84.97, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCCCCCNCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XAFYBNATTVKYIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human brain CB1 receptor by calcium mobilization assay
Measurement: Kd = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 550.96, ALogP 6.43, HBA 5, HBD 3, PSA 84.97, QED 0.2
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](N2CCNC2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IYBKCWABKHOZDN-XORNHQRDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 515.5, ALogP 5.47, HBA 3, HBD 2, PSA 53.6, QED 0.5
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NS(C)(=O)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NWFGQNMZQBTILZ-GQWLDOHISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 524.53, ALogP 5, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): [K+].[S-]c1nnc(Cc2nc(-c3cnccn3)no2)n1CCCc1ccccc1
InChIKey: MOEZWBVCILGIOI-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 379.45, ALogP 2.63, HBA 9, HBD 1, PSA 95.41, QED 0.49
Compound (SMILES): [K+].[S-]c1nnc(Cc2ccc(-c3ccccc3)cc2)n1CCCc1ccccc1
InChIKey: QHKHBFGAZOVGME-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 385.54, ALogP 5.46, HBA 4, HBD 1, PSA 30.71, QED 0.43
Compound (SMILES): Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
InChIKey: FSNOEGXMPUTDQI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 425.53, ALogP 5.09, HBA 4, HBD 1, PSA 46.5, QED 0.5
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
InChIKey: UPSWMWSKHKRVIQ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.5, ALogP 4.92, HBA 4, HBD 1, PSA 46.5, QED 0.5
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cccc(F)c2n1-c1ccccc1
InChIKey: NSNRNNQGINQQIG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 445.51, ALogP 4.85, HBA 3, HBD 1, PSA 37.27, QED 0.49
Compound (SMILES): Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(OCCO)cc2n1-c1ccccc1
InChIKey: KTXXJZDGZXWMNP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 487.58, ALogP 4.09, HBA 5, HBD 2, PSA 66.73, QED 0.41
Compound (SMILES): CN(c1ccnc(Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)n1)c1cccc2[nH]ncc12
InChIKey: OPYVRUCHUOTLBL-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 488.56, ALogP 2.33, HBA 11, HBD 2, PSA 120.45, QED 0.42
Compound (SMILES): CN(c1ccnc(Nc2nc(N3CCOCC3)cc(N3CCOCC3)n2)n1)c1cccc2[nH]ncc12
InChIKey: CZFZHIWOGMRFJN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 488.56, ALogP 2.33, HBA 11, HBD 2, PSA 120.45, QED 0.42
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: XTDMXQAQZMTUSH-IDZRBWSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes
Measurement: Ki = 6.38 nM (pChEMBL 8.199999809265137)
Descriptors: MW 448.57, ALogP 4.54, HBA 4, HBD 2, PSA 56.59, QED 0.47
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: XTQJMKKUNXFEFW-JCYYIGJDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 426.56, ALogP 4.14, HBA 4, HBD 2, PSA 56.59, QED 0.65
Compound (SMILES): C[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: YVXGRBGGZCGCQZ-CYBMUJFWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 586.01, ALogP 4.64, HBA 6, HBD 1, PSA 114.45, QED 0.4
Compound (SMILES): C[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)cc1
InChIKey: RXJBQXMIMNIVGU-OAHLLOKOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 590.6, ALogP 4.35, HBA 7, HBD 1, PSA 119.38, QED 0.32
Compound (SMILES): O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC2(CC1)C[C@@H]2NS(=O)(=O)C(F)(F)F
InChIKey: ZKCNEOIXQJGFAC-IBGZPJMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 595.62, ALogP 3, HBA 7, HBD 1, PSA 122.62, QED 0.44
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
InChIKey: RGMJGGSGBPLMKC-CVCYQNGTSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 540.61, ALogP 6.03, HBA 4, HBD 1, PSA 75.19, QED 0.34
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C3(N4C[C@@H](C)O[C@@H](C)C4)CC3)ns2)n1
InChIKey: HNGRKZKIRRQEDF-GASCZTMLSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 450.57, ALogP 3.73, HBA 9, HBD 2, PSA 96.26, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@@H](C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1
InChIKey: QBWKPGNFQQJGFY-QLFBSQMISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 438.56, ALogP 3.8, HBA 9, HBD 2, PSA 96.26, QED 0.49
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(C(=O)NC(C)C)CC3)C[C@H]2C1
InChIKey: CARDPTQGMCTXQR-FITHBNAOSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 532.73, ALogP 4.1, HBA 5, HBD 1, PSA 81.67, QED 0.58
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cc(F)cc(F)c3)C3CN(S(=O)(=O)C4CC4)C3)C[C@H]2C1
InChIKey: FCBWQXORDQYHFI-CPLAMXDQSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 559.68, ALogP 2.97, HBA 6, HBD 0, PSA 86.71, QED 0.49
Compound (SMILES): Cc1cc(N[C@H](CCCCNCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: JRCRHFRIUYCJFC-HXUWFJFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 405.49, ALogP 3.87, HBA 4, HBD 4, PSA 73.39, QED 0.26
Compound (SMILES): Cc1cc(N[C@H](CCCCNCCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: DFOBZBVQPVHGCP-OAQYLSRUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 419.52, ALogP 4.26, HBA 4, HBD 4, PSA 73.39, QED 0.24
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)cc1Cc1ccc(F)cc1
InChIKey: GQOSTRRWDLGFHM-BKUYFWCQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 533.32, ALogP 6.54, HBA 3, HBD 0, PSA 41.9, QED 0.28
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: MDKURSMGTVWDMV-MOSHPQCFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.42, ALogP 5.76, HBA 4, HBD 0, PSA 51.13, QED 0.34
Compound (SMILES): CC(C)COC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: WWLXCBWZRWCQOW-SVXFNXITSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.49, ALogP 3.4, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): O=C(N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1)OCc1ccccc1
InChIKey: WEZTYTQJCPPQNR-XIWZRWORSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.5, ALogP 3.95, HBA 4, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccco1
InChIKey: YXJURGPAKADVMT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.42, ALogP 4.44, HBA 7, HBD 0, PSA 78.36, QED 0.28
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)C1CC1
InChIKey: VJICXSGFDHBEPP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 364.43, ALogP 3.94, HBA 6, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1ccc(F)cc1
InChIKey: MMDUVFPGWUJNOE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 368.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccccc2F)o1)c1ccc(F)cc1
InChIKey: BJOXBYBYELAOKF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 386.38, ALogP 3.97, HBA 6, HBD 0, PSA 65.22, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cnc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCCOC
InChIKey: CIRWOOHXYFOQME-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.5, ALogP 3.12, HBA 7, HBD 2, PSA 121.93, QED 0.47
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCCC3)ccc21
InChIKey: RKDAZSPDIDXDMI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 445.52, ALogP 3.82, HBA 6, HBD 1, PSA 100.25, QED 0.56
Compound (SMILES): NCc1ccccc1-c1cccc(-c2cc(=O)n(O)c3ncccc23)c1
InChIKey: XNCQHZOIZVMEPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 343.39, ALogP 3.43, HBA 5, HBD 2, PSA 81.14, QED 0.56
Compound (SMILES): NCc1cccc(-c2cccc(-c3cc(=O)n(O)c4ncccc34)c2)c1
InChIKey: HUYRQBXOSUWQRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 343.39, ALogP 3.43, HBA 5, HBD 2, PSA 81.14, QED 0.56
Compound (SMILES): N#Cc1ccc(N2CCN(CCNC(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: SEMQFIQYEGHERX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]MSP from rat dopamine D4 receptor expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 32.71 nM (pChEMBL 7.489999771118164)
Descriptors: MW 352.41, ALogP 2.25, HBA 4, HBD 1, PSA 59.37, QED 0.9
Compound (SMILES): N#Cc1cccnc1N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
InChIKey: DJWRUQHQYQAMBK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]MSP from rat dopamine D4 receptor expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 353.4, ALogP 1.64, HBA 5, HBD 1, PSA 72.26, QED 0.88
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccncc3)cc2C(N)=O)cc1
InChIKey: JAKVUTLQQQVGSN-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 293.33, ALogP 2.85, HBA 3, HBD 2, PSA 81, QED 0.78
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1-c1ccccc1[N+](=O)[O-]
InChIKey: AQGTUBOJXORWCG-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 308.3, ALogP 2.75, HBA 4, HBD 2, PSA 114.91, QED 0.57
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1-c1cccc([N+](=O)[O-])c1
InChIKey: QTMSXNQGBZJNRQ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 308.3, ALogP 2.75, HBA 4, HBD 2, PSA 114.91, QED 0.57
Compound (SMILES): Cc1cc([C@]2(c3ccccc3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: DIBLNVRMNVPDAB-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.35, ALogP 2.63, HBA 4, HBD 1, PSA 67.92, QED 0.93
Compound (SMILES): Cc1cc([C@]2(c3ccc(F)c(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: JWLSQAAJQTZDQT-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.43, ALogP 3.53, HBA 4, HBD 1, PSA 67.92, QED 0.76
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CC(F)F)c2)N=C1N
InChIKey: VSAWCPRVIUYQEL-LAEWNIMASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.39, ALogP 3.99, HBA 4, HBD 1, PSA 67.92, QED 0.69
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/C3CC3)c2)N=C1N
InChIKey: FTTYYLWQRQSZMF-VQKOGROQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.43, ALogP 3.74, HBA 4, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC(F)F)c2)N=C1N
InChIKey: QCXKTZFBYUONCU-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.38, ALogP 3.35, HBA 5, HBD 1, PSA 77.15, QED 0.66
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCC=C(F)F)c2)N=C1N
InChIKey: LBGKTMHMJXSPFM-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 455.38, ALogP 4.01, HBA 5, HBD 1, PSA 77.15, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCCCN(C)C)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: MMXAZCONTLUBHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 490.63, ALogP 3.93, HBA 5, HBD 2, PSA 97.43, QED 0.37
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QVLUHTNXKNNFFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.61, ALogP 3.64, HBA 5, HBD 1, PSA 88.64, QED 0.48
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cccc(-c2ccccc2)c1
InChIKey: DGJGWMFHVPDAKM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 328.42, ALogP 3.46, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
InChIKey: UNJFTNACNPGPEC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 376.36, ALogP 5.16, HBA 4, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
InChIKey: OTWGFFXBGMUFBP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 344.41, ALogP 5.34, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): COc1c(O)c2c3c(c1OC)-c1cc4c(cc1C[C@@H]3NCC2)OCO4.O=C(O)C(F)(F)F
InChIKey: UDWPFWOECJFSHB-YDALLXLXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 341.36, ALogP 2.55, HBA 6, HBD 2, PSA 69.18, QED 0.87