lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc2)cc1
InChIKey: AFQZBMLTFSUGTN-VMPITWQZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: In Vitro Kinase Assay: In vitro kinase assays with immunoprecipitated proteins (or recombinant CAK complexes) were performed as follows. Kinase reactions were performed in 25 μL of final volume of reaction buffer (50 mM Hepes, pH 7.5, 150 mM NaCl, 10 mM MgCl2, 5% glycerol, 25 μM ATP, and 10 μCi of [γ-32P]ATP). Each reaction contained 1 μg of RNAP II. Incubation was at 30° C. for 30-45 min. Reactions were terminated by addition of 5 μL of 5×SDS-PAGE sample buffer and incubated at 95° C. for 5 min. Reactions were analyzed by SDS-PAGE, and the dried gel was exposed to film or PhosphorImager plate.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2OCc2ccncc2)cc2sccc21
InChIKey: IUQYROGIHBXLIJ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.44, ALogP 4.47, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ncccc2O1
InChIKey: ZRQYLGIDTXZHEU-GXSJLCMTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition after overnight incubation by beta counter
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 220.27, ALogP 1.32, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): Cn1cc(-c2ccncc2CCC(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIKey: RTIFRQDVZMGONB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 405.5, ALogP 2.89, HBA 6, HBD 1, PSA 72.28, QED 0.65
Compound (SMILES): COc1ncc(-c2ccc3ncc(NCC4CCCCC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: NBJCCOGHXKZOOZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 568.65, ALogP 6.39, HBA 7, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCNC(=O)CCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N3)nn1
InChIKey: YUFZLCHTKCDKMO-FNXNGLQNSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to alphaVbeta3 in human EPC in presence of MnCl2 measured after 30 mins by crystal violet staining based cell adhesion assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 960.04, ALogP -1.49, HBA 13, HBD 12, PSA 352.64, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3nc[nH]c3n2)cc1
InChIKey: ZVHABBMEQZWREZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk7/recombinant human full-length Cyclin H expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 290.31, ALogP 0.74, HBA 6, HBD 3, PSA 126.65, QED 0.65
Compound (SMILES): N=C1NCCN1CCc1cccnc1
InChIKey: QADWQGMWAAFRAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 190.25, ALogP 0.46, HBA 2, HBD 2, PSA 52.01, QED 0.73
Compound (SMILES): Cc1sc2ncnc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)c2c1C
InChIKey: VXGBFWNTVZKGOT-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 7.34 nM (pChEMBL 8.130000114440918)
Descriptors: MW 463.57, ALogP 3.86, HBA 8, HBD 3, PSA 108.06, QED 0.4
Compound (SMILES): COc1ccc(OCC2c3ccc(N4CCCCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: FIDFOKXGSVPIKA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 491.03, ALogP 6.16, HBA 4, HBD 0, PSA 42.01, QED 0.41
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-CVEARBPZSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12
InChIKey: RATQMQSQVVIPRC-FQEVSTJZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 624.74, ALogP 5.6, HBA 10, HBD 2, PSA 115.58, QED 0.25
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n12
InChIKey: XLCBQUCCOPILIO-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.48, ALogP 3.75, HBA 8, HBD 2, PSA 109.1, QED 0.54
Compound (SMILES): CSc1sc(C(=O)Nc2ccccn2)c2c1-c1sncc1CC2
InChIKey: XKOVBCPMWPZBSI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 359.5, ALogP 4.34, HBA 6, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): COc1ccc(OC[C@@H]2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: JLDCFMMLFCEFCP-AREMUKBSSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 465.98, ALogP 5.95, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1
InChIKey: SSZUHZABDOLUMK-GVKWWOCJSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 398.59, ALogP 4.78, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=c1c(C2NCCc3c2[nH]c2ccccc32)c(O)[nH]c(=S)n1Cc1ccc(F)cc1
InChIKey: ZJHUDWNYBZVQFU-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5 beta1 integrin (unknown origin) by cell proliferation assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 422.49, ALogP 3.52, HBA 5, HBD 4, PSA 85.84, QED 0.38
Compound (SMILES): COC1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-VYIIXAMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ccc(C#N)n4)CC[C@@H]32)C1
InChIKey: IPSNRKIXJQOHNO-NYBDTYKHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.57, ALogP 4.34, HBA 5, HBD 1, PSA 78.91, QED 0.81
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3ncn(C4CCCC4)c3n2)cc1
InChIKey: VVLZMZLPHWSQJU-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.57, ALogP 5.14, HBA 8, HBD 2, PSA 111.03, QED 0.3
Compound (SMILES): c1ccc2c(c1)CCN1CCCC21
InChIKey: UFFWABKYFLFHDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 173.26, ALogP 2.38, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CCN3CCCC3)[nH]c(=O)c2s1
InChIKey: OAULMYPUJIIBNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 2.32, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3C(C)=O)nc2c1
InChIKey: IJDIGKOOZLQGFB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.42, ALogP 3.5, HBA 5, HBD 2, PSA 84.08, QED 0.52
Compound (SMILES): CONc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: PCYARMBDQFFHSO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.41, ALogP 1.6, HBA 10, HBD 1, PSA 97.76, QED 0.69
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: VBYRFFCBZNEHAL-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.36, ALogP 2.22, HBA 6, HBD 2, PSA 75.34, QED 0.76
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: GBRGVCGOKJCFLO-WZHKBMRHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.88, ALogP 3.81, HBA 6, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): CCC(C)[C@H]1CNC(=N)N1CCc1cccnc1
InChIKey: XALZLQWBCKCGBZ-GLGOKHISSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 246.36, ALogP 1.88, HBA 2, HBD 2, PSA 52.01, QED 0.83
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: JSEUAWBEBRLEJF-ZETCQYMHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 432.28, ALogP 2.54, HBA 9, HBD 4, PSA 153.42, QED 0.38
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1
InChIKey: AINKQRBPBUTJRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 377.84, ALogP 4.75, HBA 5, HBD 2, PSA 71.32, QED 0.54
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cccnc4)cc23)n1
InChIKey: QXLMUZJTNLPDOC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 288.31, ALogP 2.66, HBA 5, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2ncc3ncn(C4CCCC4)c3n2)cc1)NO
InChIKey: ZICRFBBNRRXUCE-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 465.56, ALogP 4.47, HBA 8, HBD 4, PSA 134.06, QED 0.19
Compound (SMILES): Cn1cc(-c2ccncc2CCC(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIKey: RTIFRQDVZMGONB-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to GST-tagged CDK19/CycC (unknown origin) after 60 min by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.5, ALogP 2.89, HBA 6, HBD 1, PSA 72.28, QED 0.65
Compound (SMILES): O=C(Nc1ccc(CN2CCNCC2)cc1)c1n[nH]cc1Nc1ncnc2[nH]ccc12
InChIKey: NYFSAYXCSAIWGI-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 417.48, ALogP 2.08, HBA 7, HBD 5, PSA 126.65, QED 0.33
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCNC(=O)CCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N3)nn1
InChIKey: YUFZLCHTKCDKMO-FNXNGLQNSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Displacement of biotinylated fibronectin from recombinant human integrin alpha5beta1 dark incubated for 3 hrs by solid-phase receptor binding assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 960.04, ALogP -1.49, HBA 13, HBD 12, PSA 352.64, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3nc[nH]c3n2)cc1
InChIKey: ZVHABBMEQZWREZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk9/human full-length Cyclin T expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 290.31, ALogP 0.74, HBA 6, HBD 3, PSA 126.65, QED 0.65
Compound (SMILES): COc1ccc(OCC2c3ccc(N4CCCCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: FIDFOKXGSVPIKA-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.03, ALogP 6.16, HBA 4, HBD 0, PSA 42.01, QED 0.41
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12
InChIKey: RATQMQSQVVIPRC-FQEVSTJZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 624.74, ALogP 5.6, HBA 10, HBD 2, PSA 115.58, QED 0.25
Compound (SMILES): Cn1nc(-c2cnc(N)cn2)nc1C1(c2ccccc2)CC1
InChIKey: YWGOZHRSUNXEDY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 292.35, ALogP 1.93, HBA 6, HBD 1, PSA 82.51, QED 0.8
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n12
InChIKey: XLCBQUCCOPILIO-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.48, ALogP 3.75, HBA 8, HBD 2, PSA 109.1, QED 0.54
Compound (SMILES): CSc1sc(C(=O)Nc2ccccn2)c2c1-c1sncc1CC2
InChIKey: XKOVBCPMWPZBSI-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.5, ALogP 4.34, HBA 6, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): COc1ccc(OC[C@@H]2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: JLDCFMMLFCEFCP-AREMUKBSSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 465.98, ALogP 5.95, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): COC1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-VYIIXAMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): c1ccc2c(c1)CCN1CCCC21
InChIKey: UFFWABKYFLFHDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 173.26, ALogP 2.38, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: VBYRFFCBZNEHAL-CYBMUJFWSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 297.36, ALogP 2.22, HBA 6, HBD 2, PSA 75.34, QED 0.76
Compound (SMILES): NC(=O)c1sc(Oc2ccc(N)nc2)c2c1CCc1cnsc1-2
InChIKey: MIRNBYWEECOSRO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 344.42, ALogP 2.84, HBA 7, HBD 2, PSA 104.12, QED 0.76
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: JSEUAWBEBRLEJF-ZETCQYMHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 432.28, ALogP 2.54, HBA 9, HBD 4, PSA 153.42, QED 0.38
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1
InChIKey: AINKQRBPBUTJRM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.84, ALogP 4.75, HBA 5, HBD 2, PSA 71.32, QED 0.54
Compound (SMILES): COc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: AOXSUYKQQKWOFU-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@@H]2c2cnccc21
InChIKey: QODWZTUPLVMSQR-HZPDHXFCSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Positive allosteric modulation of human glycine alpha1beta receptor expressed in HEK293T cells assessed as glycine-induced increase in current response after 18 to 24 hrs by membrane potential blue dye based FLIPR assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.43, ALogP 2.21, HBA 5, HBD 0, PSA 83.72, QED 0.68
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCNC(=O)CCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N3)nn1
InChIKey: YUFZLCHTKCDKMO-FNXNGLQNSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated vitronectin from recombinant human integrin alphaVbeta3 dark incubated for 3 hrs by solid-phase receptor binding assay
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 960.04, ALogP -1.49, HBA 13, HBD 12, PSA 352.64, QED 0.03
Compound (SMILES): Cn1nc(-c2cnc(N)cn2)nc1C1(c2ccccc2)CC1
InChIKey: YWGOZHRSUNXEDY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 292.35, ALogP 1.93, HBA 6, HBD 1, PSA 82.51, QED 0.8
Compound (SMILES): COC1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-VYIIXAMBSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): c1ccc2c(c1)CCN1CCCC21
InChIKey: UFFWABKYFLFHDG-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 173.26, ALogP 2.38, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): COc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: AOXSUYKQQKWOFU-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2cc(C(N)=O)nc2-3)no1
InChIKey: OHSPVJFJVRIKGA-DVUMAKGASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2:3PS lipid substrate after 120 mins by ADP-Glo assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.42, ALogP 2.78, HBA 6, HBD 2, PSA 107.17, QED 0.64
Compound (SMILES): Cc1cc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)ccn1
InChIKey: QBNPDTYLZZYINV-GCJKJVERSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-2 induced IFN-gamma production after 18 hrs by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 392.51, ALogP 3.12, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): COC1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-VYIIXAMBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): c1ccc2c(c1)CCN1CCCC21
InChIKey: UFFWABKYFLFHDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.26, ALogP 2.38, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): COc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: AOXSUYKQQKWOFU-AWEZNQCLSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@@H]2c2cnccc21
InChIKey: QODWZTUPLVMSQR-HZPDHXFCSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human glycine alpha3beta receptor expressed in HEK293T cells assessed as glycine-induced increase in current response after 18 to 24 hrs by membrane potential blue dye based FLIPR assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.43, ALogP 2.21, HBA 5, HBD 0, PSA 83.72, QED 0.68
Compound (SMILES): Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1
InChIKey: SSZUHZABDOLUMK-GVKWWOCJSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.59, ALogP 4.78, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ccc(C#N)n4)CC[C@@H]32)C1
InChIKey: IPSNRKIXJQOHNO-NYBDTYKHSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 409.57, ALogP 4.34, HBA 5, HBD 1, PSA 78.91, QED 0.81
Compound (SMILES): Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1
InChIKey: SSZUHZABDOLUMK-GVKWWOCJSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 398.59, ALogP 4.78, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ccc(C#N)n4)CC[C@@H]32)C1
InChIKey: IPSNRKIXJQOHNO-NYBDTYKHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.57, ALogP 4.34, HBA 5, HBD 1, PSA 78.91, QED 0.81
Compound (SMILES): COc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: AOXSUYKQQKWOFU-AWEZNQCLSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): COc1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: AOXSUYKQQKWOFU-AWEZNQCLSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): O=C1Cc2cccc(-c3cccc([N+](=O)[O-])c3)c2C(=O)N1
InChIKey: YVDUUHAVSYIESS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 282.26, ALogP 2.07, HBA 4, HBD 1, PSA 89.31, QED 0.52
Compound (SMILES): O=C1Cc2c(cccc2-c2cccc([N+](=O)[O-])c2)C(=O)N1
InChIKey: WNVBMUQPPIAKBJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 282.26, ALogP 2.07, HBA 4, HBD 1, PSA 89.31, QED 0.52
Compound (SMILES): Nc1cccc(-c2ccc3c(c2)CC(=O)NC3=O)c1
InChIKey: IGJQOXBBEOJESQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 252.27, ALogP 1.75, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1
InChIKey: LENUFRFLPAMCFH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 252.27, ALogP 1.75, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)CC(=O)NC3=O)c1
InChIKey: JVLUHBQMVOIPRN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 330.37, ALogP 1.54, HBA 4, HBD 2, PSA 92.34, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)C(=O)NC(=O)C3)c1
InChIKey: HIDRUDHZRXVWGW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.37, ALogP 1.54, HBA 4, HBD 2, PSA 92.34, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1
InChIKey: LYTVLCJNYHXLKA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 330.37, ALogP 1.54, HBA 4, HBD 2, PSA 92.34, QED 0.84
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1
InChIKey: GUNDYMQCYSESFI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.32, ALogP 2.29, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc3c(c2)C(=O)NC(=O)C3)c1
InChIKey: AONSSEGVBNBUJM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 306.32, ALogP 2.29, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=C1Cc2cc(-c3ccc(C(=O)O)cc3)ccc2C(=O)N1
InChIKey: LPOKDMYLJWQHSM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 281.27, ALogP 1.86, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): O=C1Cc2cc(-c3cccc(C(=O)O)c3)ccc2C(=O)N1
InChIKey: MBRXHHZXVICGKJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 281.27, ALogP 1.86, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)CC(=O)NC3=O)c1
InChIKey: ADYGKNUDWXDWFP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.28, ALogP 1.26, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(c2)CC(=O)NC3=O)c1
InChIKey: SNVNIHDCYLBJRZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 279.3, ALogP 2.37, HBA 3, HBD 1, PSA 63.24, QED 0.68
Compound (SMILES): O=C1Cc2cc(-c3cccc(Cl)c3)ccc2C(=O)N1
InChIKey: PXNCMGYZAXATGG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 271.7, ALogP 2.82, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C1Cc2ccc(-c3cccc(Cl)c3)cc2C(=O)N1
InChIKey: UPJMSNNSKZRBNH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 271.7, ALogP 2.82, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C1Cc2cc(-c3ccc(Cl)cc3)ccc2C(=O)N1
InChIKey: BEGONPMARCFCSU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.7, ALogP 2.82, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C1Cc2cc(-c3cccc(Br)c3)ccc2C(=O)N1
InChIKey: WEYJREJYDHHJKZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 316.15, ALogP 2.93, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C1Cc2ccc(-c3ccc(Br)cc3)cc2C(=O)N1
InChIKey: ZWPVBTITZFCTNU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.15, ALogP 2.93, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): COc1cccc(OC)c1-c1ccc2c(c1)CC(=O)NC2=O
InChIKey: GJMDKGZTELUYAI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 297.31, ALogP 2.18, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1ccc(OC)c(-c2ccc3c(c2)CC(=O)NC3=O)c1
InChIKey: CYAPAKNGMHZUSG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.31, ALogP 2.18, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CC(=O)NC3=O)cc1F
InChIKey: RCFOUCINYCWWOS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 285.27, ALogP 2.31, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C1Cc2cc(-c3ccc(F)c(Cl)c3)ccc2C(=O)N1
InChIKey: ZVJFFHZHRUENNP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 289.69, ALogP 2.96, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C1Cc2cc(-c3ccc(F)cc3F)ccc2C(=O)N1
InChIKey: IIKIVAPUPGBHSI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 273.24, ALogP 2.44, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): O=C1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C(=O)N1
InChIKey: JOXPXJPIHMJUBD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 305.25, ALogP 3.18, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C1Cc2cc(-c3nc4ccccc4s3)ccc2C(=O)N1
InChIKey: RVXITHBREQEZAH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in DT40 cells (TDP2-knockout) using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 294.33, ALogP 2.78, HBA 4, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): O=C1Cc2cc(-c3cnc4ccccc4c3)ccc2C(=O)N1
InChIKey: RHGRJIDIYVZLAX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 288.31, ALogP 2.71, HBA 3, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): O=C1Cc2cc(C(=O)c3cccc([N+](=O)[O-])c3)ccc2C(=O)N1
InChIKey: RVIDHPWIRKHEET-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 310.27, ALogP 1.64, HBA 5, HBD 1, PSA 106.38, QED 0.4
Compound (SMILES): O=C1Cc2ccc(C(=O)c3cccc([N+](=O)[O-])c3)cc2C(=O)N1
InChIKey: QCUZBSAXEKBYQL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 310.27, ALogP 1.64, HBA 5, HBD 1, PSA 106.38, QED 0.4
Compound (SMILES): CCOC(=O)C1C(=O)NC(=O)c2ccc(Br)cc21
InChIKey: ZSEKFRWZBPRKGQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotide DNA as substrate incubated for 15 mins by PAGE assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.12, ALogP 1.37, HBA 4, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): COc1ccc2nc3[nH]nc(C)c3c(NCCOCCO)c2c1
InChIKey: YWEGXZZAORIRQR-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant human MTH1 expressed in Escherichia coli BL21 DE3 cells preincubated for 15 mins followed by 8-oxo-dGTP substrate addition measured after 15 mins by luminescence based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 316.36, ALogP 1.85, HBA 6, HBD 3, PSA 92.29, QED 0.58
Compound (SMILES): CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCOCCO2
InChIKey: OJHLJXROBUJUPQ-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to MTH1 in human K562 cells assessed as thermal stabilization preincubated for 30 mins followed by heating at 52 degree C for 3 mins by CETSA-based Western blot analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 357.37, ALogP 1, HBA 8, HBD 2, PSA 103.29, QED 0.67