lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: IYUQNBTYGGJEAT-OKYOBFRVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta3 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 618.65, ALogP -2.71, HBA 8, HBD 10, PSA 282, QED 0.07
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N\OCCNC(=O)CCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WUEFOEAIDROUBP-VCZJQYJRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta3 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1035.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)CCC(=O)O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: YPBCOKBVZUVWMI-MVPDCNEZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta3 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 737.77, ALogP -2.11, HBA 9, HBD 11, PSA 311.1, QED 0.06
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCNC(=O)CCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: RUUXOWOHEJZKAR-IAKHXZQESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta3 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1168.24
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCNC(=O)COCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: VGFHUCRCHTYYLJ-JDVSJNKNSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphaVbeta3 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1272.34
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/NC(=O)COCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: YYYKEWBUGLVEQB-OTDHXNBNSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1228.29
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC/C=N/NC(=O)COCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: LHDRGDKBCVAGOV-DBSZGYMZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1256.34
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)COCCOCCOCC(=O)NN)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: GNIPEZAXNSJOFR-YENKVUBUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 855.91, ALogP -3.94, HBA 13, HBD 12, PSA 356.61, QED 0.01
Compound (SMILES): O=S(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2.[Na+].[Na+].[Na+].[Na+]
InChIKey: WCSKZSCSZGMBAN-UHFFFAOYSA-J
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16828
Assay: Inhibition of full length DUSP6 (unknown origin) assessed as reduction in de-phosphorylation of GST-tagged recombinant phosphorylated ERK2 incubated for 15 mins by SDS-PAGE based immunoblot assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 744.75, ALogP 2.17, HBA 12, HBD 8, PSA 298.4, QED 0.12
Compound (SMILES): CC(C)(C)N1NC(c2cccc(O)c2)c2c(N)ncnc21
InChIKey: MOBNVUUZKKAKLV-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Inhibition of CBR-mediated NADPH-dependent reduction of menadione to menadiol
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 285.35, ALogP 1.98, HBA 6, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)n2)CC1
InChIKey: MMDXBGKZEZQKND-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 560.03, ALogP 3.93, HBA 7, HBD 2, PSA 109.38, QED 0.38
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc5c(c3)OCO5)CC4)c(Cl)cn2)CC1
InChIKey: TWVGVGBRJZHUBZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 586.05, ALogP 3.52, HBA 9, HBD 2, PSA 127.84, QED 0.36
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
InChIKey: ZLEZHGHFWIHCGU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 560.03, ALogP 3.93, HBA 7, HBD 2, PSA 109.38, QED 0.38
Compound (SMILES): NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(N4CCNCC4)ncc3Cl)cc1-2
InChIKey: FORNJZXFKZFKJC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 572.02, ALogP 3.18, HBA 9, HBD 3, PSA 136.63, QED 0.33
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCNCC4)ncc3Cl)cc1-2
InChIKey: MARKXAKRVUKAOV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 546.01, ALogP 3.59, HBA 7, HBD 3, PSA 118.17, QED 0.35
Compound (SMILES): CC(C)N1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
InChIKey: RIUYPINVLVPTAI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 588.09, ALogP 4.71, HBA 7, HBD 2, PSA 109.38, QED 0.34
Compound (SMILES): COCCN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
InChIKey: RFRNHNLTXYAIMW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 604.09, ALogP 3.95, HBA 8, HBD 2, PSA 118.61, QED 0.31
Compound (SMILES): C[C@@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1C
InChIKey: MDIQKDWHUZTIRP-QGZVFWFLSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 574.06, ALogP 4.32, HBA 7, HBD 2, PSA 109.38, QED 0.37
Compound (SMILES): CCCCN(Cc1cccc(Cl)c1O)C(=O)Nc1ccccc1
InChIKey: UGSKHSZUOFAHGH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of cloned EGFR autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 32120 nM (pChEMBL 4.489999771118164)
Descriptors: MW 332.83, ALogP 4.88, HBA 2, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CCCCN(Cc1cccc(Br)c1O)C(=O)Nc1ccccc1
InChIKey: PAZHTUBWGGMCLX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.28, ALogP 4.99, HBA 2, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): CCCCN(Cc1cccc(C)c1O)C(=O)Nc1ccccc1
InChIKey: UEBGIRYMJKQKHD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.41, ALogP 4.53, HBA 2, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): CCCCN(Cc1cc(Cl)cc(Cl)c1O)C(=O)Nc1ccccc1
InChIKey: AYBZPORZUSISPX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.28, ALogP 5.53, HBA 2, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): CCCCN(Cc1cc(Br)cc(Br)c1O)C(=O)Nc1ccccc1
InChIKey: BKAKEQNATCRPPB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.18, ALogP 5.75, HBA 2, HBD 2, PSA 52.57, QED 0.58
Compound (SMILES): CCCCN(Cc1cc(C)cc(C)c1O)C(=O)Nc1ccccc1
InChIKey: WFLDRBAFYGEDNV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.44, ALogP 4.84, HBA 2, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): CC[Si](CC)(CC)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: SSNZAKDSKQRETB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated intracellular 45Ca2+ influx by scintillation counting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 463.75
Compound (SMILES): C[C@@H](NC(=S)NCc1ccc([Si](C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FWWLXAFCEUEQRU-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated intracellular 45Ca2+ influx by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 435.69
Compound (SMILES): CC[Si](C)(C)c1ccc(CNC(=S)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: YNNBAQCTJGSISN-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated intracellular 45Ca2+ influx by scintillation counting
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 449.72
Compound (SMILES): CC[Si](CC)(CC)c1ccc(CNC(=S)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: RQSOPODFEIEGGQ-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated intracellular 45Ca2+ influx by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 477.77
Compound (SMILES): O=C([C@H]1CCNC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: GMKQKEGOSSISFQ-INIZCTEOSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 545.61, ALogP 2.42, HBA 6, HBD 2, PSA 112.65, QED 0.58
Compound (SMILES): O=C([C@@H]1CCNC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: GMKQKEGOSSISFQ-MRXNPFEDSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 545.61, ALogP 2.42, HBA 6, HBD 2, PSA 112.65, QED 0.58
Compound (SMILES): NC(=O)CN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: SJYCJTGBSSKKBW-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 505.54, ALogP 1.77, HBA 6, HBD 2, PSA 126.64, QED 0.59
Compound (SMILES): O=C(O)CN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: UTRGFJMADLNFGA-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 506.52, ALogP 2.37, HBA 6, HBD 2, PSA 120.85, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1
InChIKey: UHRKKABFIOWHPW-MRXNPFEDSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 560.03, ALogP 3.97, HBA 7, HBD 3, PSA 118.17, QED 0.34
Compound (SMILES): C[C@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1C
InChIKey: MDIQKDWHUZTIRP-KRWDZBQOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 574.06, ALogP 4.32, HBA 7, HBD 2, PSA 109.38, QED 0.37
Compound (SMILES): C[C@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1
InChIKey: UHRKKABFIOWHPW-INIZCTEOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 560.03, ALogP 3.97, HBA 7, HBD 3, PSA 118.17, QED 0.34
Compound (SMILES): CN1CCCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
InChIKey: RXSLSHVXGFJJLU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 574.06, ALogP 4.32, HBA 7, HBD 2, PSA 109.38, QED 0.37
Compound (SMILES): NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc(N4CCCNCC4)ncc3Cl)cc1-2
InChIKey: WHTZEJYWLFWGDO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 560.03, ALogP 3.98, HBA 7, HBD 3, PSA 118.17, QED 0.34
Compound (SMILES): Oc1c(Cl)cccc1CN(Cc1ccc(F)cc1)C(=S)Nc1ccccc1
InChIKey: UERCBPIXITWGQE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.91, ALogP 5.58, HBA 2, HBD 2, PSA 35.5, QED 0.55
Compound (SMILES): Oc1c(Br)cccc1CN(Cc1ccc(F)cc1)C(=S)Nc1ccccc1
InChIKey: PGLLJXXZDBFPCN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 445.36, ALogP 5.69, HBA 2, HBD 2, PSA 35.5, QED 0.49
Compound (SMILES): Cc1cccc(CN(Cc2ccc(F)cc2)C(=S)Nc2ccccc2)c1O
InChIKey: AQOVRLPHUSWQJQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 15660 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.49, ALogP 5.24, HBA 2, HBD 2, PSA 35.5, QED 0.59
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1CN(Cc1ccc(F)cc1)C(=S)Nc1ccccc1
InChIKey: QSDHRATYXWRXIW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 435.35, ALogP 6.24, HBA 2, HBD 2, PSA 35.5, QED 0.47
Compound (SMILES): Oc1c(Br)cc(Br)cc1CN(Cc1ccc(F)cc1)C(=S)Nc1ccccc1
InChIKey: VKGFFGKYZCWSQV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human cloned HER2 autophosphorylation expressed in baculovirus-infected Sf9 cells by solid-phase ELISA
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 524.25, ALogP 6.46, HBA 2, HBD 2, PSA 35.5, QED 0.38
Compound (SMILES): C[Si](C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: QRODVYBHFFCSAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated intracellular 45Ca2+ influx by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.65
Compound (SMILES): O=C(O)CCN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: CINMAWWAAKERIH-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 520.55, ALogP 2.76, HBA 6, HBD 2, PSA 120.85, QED 0.55
Compound (SMILES): O=C(O)CCC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: MJRLIVFDLFBXET-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 548.56, ALogP 2.67, HBA 6, HBD 2, PSA 137.92, QED 0.52
Compound (SMILES): O=C(O)CCCC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIKey: YUFZSPIHLDEFRC-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 562.59, ALogP 3.06, HBA 6, HBD 2, PSA 137.92, QED 0.48
Compound (SMILES): O=S(=O)(NC1CCN(CCCO)CC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIKey: BYFVNIXKNHYYLL-UHFFFAOYSA-N
Target: Secreted frizzled-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N474
Assay: Inhibition of human recombinant SFRP1 expressed in human U2OS cells assessed as increase in Wnt signaling after 16 to 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 506.57, ALogP 2.66, HBA 6, HBD 2, PSA 103.78, QED 0.57
Compound (SMILES): CCN(C1=CC(=O)c2c(CCNC(=O)OC)n[nH]c2C1=O)c1ccccc1
InChIKey: SEXXKKPKSXJTJW-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Displacement of menadione from human recombinant CBR expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.39, ALogP 2.1, HBA 6, HBD 2, PSA 104.39, QED 0.81
Compound (SMILES): CN(C)CCN(C)c1cc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c(Cl)cn1
InChIKey: HQFYKMUTSNMYSN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant C-terminal FLAG-epitope-tagged IKK2 expressed in baculovirus using biotinylated IkappaBalpha peptide as substrate assessed as decrease in [gamma-33P]-ATP incorporation in substrate after 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 562.05, ALogP 4.17, HBA 7, HBD 2, PSA 109.38, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C
InChIKey: CHSPOGGCOKIJJT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.42, ALogP 3.42, HBA 3, HBD 2, PSA 78.09, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cccnc3)n[nH]c2C1(C)C
InChIKey: OOYUOUNLWCMZHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.42, ALogP 2.68, HBA 4, HBD 2, PSA 90.98, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3ccncc3)n[nH]c2C1(C)C
InChIKey: ITHULDOZQFKWFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 341.42, ALogP 2.68, HBA 4, HBD 2, PSA 90.98, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)C3CCNCC3)n[nH]c2C1(C)C
InChIKey: ZCQQEWOROAMZJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 347.46, ALogP 1.97, HBA 4, HBD 3, PSA 90.12, QED 0.76
Compound (SMILES): CN1CCC(C(=O)Nc2n[nH]c3c2CN(C(=O)C(C)(C)C)C3(C)C)CC1
InChIKey: DHJHGYYBWIWMJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 361.49, ALogP 2.31, HBA 4, HBD 2, PSA 81.33, QED 0.85
Compound (SMILES): CN(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C(C)(C)C)C2(C)C
InChIKey: ZCNCKHAAOYENHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 321.43, ALogP 1.53, HBA 4, HBD 2, PSA 81.33, QED 0.88
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)C1CCNCC1
InChIKey: CDEIEGNYDSWLCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.44, ALogP 2.38, HBA 4, HBD 3, PSA 90.12, QED 0.76
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1
InChIKey: IRQVBNQXTXFQTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.47, ALogP 2.72, HBA 4, HBD 2, PSA 81.33, QED 0.83
Compound (SMILES): CCN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1
InChIKey: LRKDOQPVSVUIPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.5, ALogP 3.11, HBA 4, HBD 2, PSA 81.33, QED 0.81
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)C1CCN(C2CC2)CC1
InChIKey: VBWXQPUACHCVRW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.51, ALogP 3.25, HBA 4, HBD 2, PSA 81.33, QED 0.79
Compound (SMILES): CC(=O)N1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1
InChIKey: SLPVPGYVCSWHFM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 427.48, ALogP 2.64, HBA 4, HBD 2, PSA 98.4, QED 0.79
Compound (SMILES): CN1CCN(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1
InChIKey: ORRMXVSTILKSNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 400.46, ALogP 2.22, HBA 4, HBD 2, PSA 84.57, QED 0.81
Compound (SMILES): CC1(CN2C(=O)S/C(=C\c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)C2=O)CCCCC1
InChIKey: FANMQRSNMHKZCR-BKUYFWCQSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant human AMPK alpha1/beta1/gamma1 (unknown origin) using SAMS peptide as substrate preincubated for 20 mins followed by substrate and gamma-[32]P-ATP addition and measured after 30 mins by liquid scintillation counting method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 583.61, ALogP 6.42, HBA 7, HBD 1, PSA 126.69, QED 0.23
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)N1CCN(CCO)CC1
InChIKey: BOYUIYWAXWEOCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.48, ALogP 1.58, HBA 5, HBD 3, PSA 104.8, QED 0.68
Compound (SMILES): CC(=O)N1CCN(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1
InChIKey: HWDWCGDAWFQTRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 428.47, ALogP 2.14, HBA 4, HBD 2, PSA 101.64, QED 0.77
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: MEKGULBCTOMNNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 462.53, ALogP 3.79, HBA 4, HBD 2, PSA 84.57, QED 0.62
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccccc4)n[nH]c3C2(C)C)CC1
InChIKey: DUZMNSPOOJGCPL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.48, ALogP 2.58, HBA 4, HBD 2, PSA 81.33, QED 0.86
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4cccc(F)c4)n[nH]c3C2(C)C)CC1
InChIKey: YRWDEKPEPUVMIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 399.47, ALogP 2.72, HBA 4, HBD 2, PSA 81.33, QED 0.83
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(F)c(F)c4)n[nH]c3C2(C)C)CC1
InChIKey: UOSAKCKTUUCAQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 417.46, ALogP 2.86, HBA 4, HBD 2, PSA 81.33, QED 0.8
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4cc(F)cc(F)c4)n[nH]c3C2(C)C)CC1
InChIKey: RSCVJZXCKTYHOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.46, ALogP 2.86, HBA 4, HBD 2, PSA 81.33, QED 0.8
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(Cl)cc4)n[nH]c3C2(C)C)CC1
InChIKey: DZFYFXAPZWMNAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.93, ALogP 3.23, HBA 4, HBD 2, PSA 81.33, QED 0.81
Compound (SMILES): COc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: DGQVZUDAKWRJPY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 235.33, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: DDDMGCMKOCLAAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 250.3, ALogP 2.55, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(C(F)(F)F)cc4)n[nH]c3C2(C)C)CC1
InChIKey: NUXMDKWZVUQHTP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 449.48, ALogP 3.6, HBA 4, HBD 2, PSA 81.33, QED 0.75
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(F)c1
InChIKey: CFVHNYYHCCJXDK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 235.3, ALogP 2.93, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Br)c1
InChIKey: ZZWUEOYQVWAKCJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 296.21, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: VLLKJTHFWNJPCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 231.34, ALogP 3.1, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: ZMRXSORFBXMBCB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 247.34, ALogP 2.8, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: AMOKJMKEFDPTPN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 262.31, ALogP 2.7, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): CC(C(=O)c1cccc(F)c1)N1CCCCC1
InChIKey: UDGISDAHRCDXMV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 235.3, ALogP 2.88, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C(=O)c1cccc(Br)c1)N1CCCCC1
InChIKey: DNVMLFGJFSQQDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.21, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VMEDIUSDIYRUSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 231.34, ALogP 3.05, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VIWKHXNVEIOPSC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 247.34, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIKey: LTLFRBMKBHQUTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 262.31, ALogP 2.65, HBA 4, HBD 0, PSA 63.45, QED 0.48
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)NCc4ccccc4)n[nH]c3C2(C)C)CC1
InChIKey: ZCUPTZASSFWMPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.52, ALogP 2.65, HBA 4, HBD 3, PSA 93.36, QED 0.72
Compound (SMILES): CCCNC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
InChIKey: SMHOLGURUXBSTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.48, ALogP 1.86, HBA 4, HBD 3, PSA 93.36, QED 0.76
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)Nc4cccc(F)c4)n[nH]c3C2(C)C)CC1
InChIKey: QVMLLKMJKQGGDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.49, ALogP 3.11, HBA 4, HBD 3, PSA 93.36, QED 0.72
Compound (SMILES): O=C1c2cc3c(cc2OC2CCCN12)OCCO3
InChIKey: RQEPVMAYUINZRE-UHFFFAOYSA-N
Target: Glutamate receptor AMPA 3/4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19492
Assay: Inhibition of GluR3/4 rat in hippocampal neuron
Measurement: EC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 247.25, ALogP 1.41, HBA 4, HBD 0, PSA 48, QED 0.7
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: SOJGGYHOKDQKJS-FRSCJGFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 641.77, ALogP -0.56, HBA 7, HBD 1, PSA 164.95, QED 0.41
Compound (SMILES): COc1cccc(C(=O)C(C)NC(C)(C)C)c1
InChIKey: DGQVZUDAKWRJPY-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 235.33, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: DDDMGCMKOCLAAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 250.3, ALogP 2.55, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(F)c1
InChIKey: CFVHNYYHCCJXDK-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 235.3, ALogP 2.93, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc(Br)c1
InChIKey: ZZWUEOYQVWAKCJ-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 296.21, ALogP 3.55, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: VLLKJTHFWNJPCE-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 231.34, ALogP 3.1, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1cccc(C(=O)C(C)NC2CCCC2)c1
InChIKey: ZMRXSORFBXMBCB-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 247.34, ALogP 2.8, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(NC1CCCC1)C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: AMOKJMKEFDPTPN-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 262.31, ALogP 2.7, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): CC(C(=O)c1cccc(F)c1)N1CCCCC1
InChIKey: UDGISDAHRCDXMV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 235.3, ALogP 2.88, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C(=O)c1cccc(Br)c1)N1CCCCC1
InChIKey: DNVMLFGJFSQQDE-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 296.21, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VMEDIUSDIYRUSA-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in human TE671/RD cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 231.34, ALogP 3.05, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1cccc(C(=O)C(C)N2CCCCC2)c1
InChIKey: VIWKHXNVEIOPSC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY5Y cells assessed as inhibition of carbamylcholine-induced 86Rb+ efflux by liquid scintillation counting
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 247.34, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.77