lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2cc(C(=O)C3CCCN3)ccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: MBBLYOALTCWBEV-FLWNBWAVSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 506.65, ALogP 5.54, HBA 5, HBD 3, PSA 73.47, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)c1
InChIKey: WNQUJFXCLQHRSO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.39, ALogP 3.55, HBA 4, HBD 2, PSA 72.36, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3cc(Br)ccc3[nH]2)ccc1Cl
InChIKey: ABLVCEKUEJSYQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.76, ALogP 3.6, HBA 5, HBD 2, PSA 105.91, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3cnc4ccccc4c3[nH]2)ccc1Cl
InChIKey: APUFNRAMLCSAKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 432.91, ALogP 3.39, HBA 6, HBD 2, PSA 118.8, QED 0.37
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCC(C)C)ccc31)OCO2
InChIKey: ASYDIUHFIWWNJR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in membranes
Measurement: IC50 = 1983 nM (pChEMBL 5.699999809265137)
Descriptors: MW 557.6, ALogP 5.36, HBA 7, HBD 2, PSA 124.29, QED 0.27
Compound (SMILES): Oc1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cc1O
InChIKey: XGLLCMUCSWPKPD-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 by Hot Spot filtration binding assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 432.48, ALogP 3.19, HBA 8, HBD 2, PSA 92.35, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(O)c(O)c3)o2)cc1
InChIKey: OOPUEIPMZHMRKF-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 by Hot Spot filtration binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.35, ALogP 2.14, HBA 7, HBD 4, PSA 138.68, QED 0.53
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCNCC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: TUWAYASUNDRSML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Inhibition of NEK6
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 488.47, ALogP 2.13, HBA 9, HBD 3, PSA 123.22, QED 0.5
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: WDYNAWBNNIUDEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 518.5, ALogP 2.48, HBA 9, HBD 2, PSA 134.25, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cccc(Cl)c4)cc3)[nH]c2c1
InChIKey: OMHVWLAJIHJHQO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 382.87, ALogP 4.95, HBA 3, HBD 1, PSA 62.82, QED 0.54
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
InChIKey: JIQXSKRWMHMIHA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.51, ALogP 4.54, HBA 8, HBD 1, PSA 95.32, QED 0.4
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1Cc1ccco1
InChIKey: IHGQPQQSYDEEDD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.89, ALogP 5.01, HBA 7, HBD 1, PSA 86.09, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1ccccc1
InChIKey: YOXPNAZATYYXDF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of [3H]-cDPPO from human Ephx2 by cell-based assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.37, ALogP 4.6, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)c1ccccc1
InChIKey: YPNVSGHDSJGBEO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of [3H]-cDPPO from human Ephx2 by cell-based assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.36, ALogP 4, HBA 6, HBD 1, PSA 85.59, QED 0.55
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: BKZPGXYNQVAVMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 5422 nM (pChEMBL 5.269999980926514)
Descriptors: MW 390.37, ALogP 2.43, HBA 7, HBD 3, PSA 94.65, QED 0.63
Compound (SMILES): c1cc(-c2c[nH]nc2C2CC2)nc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: VYJAEGLVFKBLFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 15031 nM (pChEMBL 4.820000171661377)
Descriptors: MW 362.44, ALogP 2.29, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CC(=O)N(C)C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: DLXGDQAWZVGPQU-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 575.69, ALogP 3.57, HBA 6, HBD 2, PSA 119.13, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(=O)[nH]c3)o2)cc1
InChIKey: HKRNOOYNVBLPMN-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 by Hot Spot filtration binding assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 332.34, ALogP 1.42, HBA 6, HBD 3, PSA 131.08, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: NVYUAAKYNALZJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.5, ALogP 2.48, HBA 9, HBD 2, PSA 154.07, QED 0.37
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(C)n1.Cl
InChIKey: YCNJXWPDTIPJAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human recombinant SERT receptor expressed in HEK293 cells
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 422.36, ALogP 3.34, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cccc(O)c4)cc3)[nH]c2c1
InChIKey: RZPKBRSPYLDGMK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.43, ALogP 4.01, HBA 4, HBD 2, PSA 83.05, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cccc(F)c4)cc3)[nH]c2c1
InChIKey: YCGOMZIVHHMKBQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 366.42, ALogP 4.44, HBA 3, HBD 1, PSA 62.82, QED 0.58
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1Cc1ccco1
InChIKey: YGBDBOGSRZEGDB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.46, ALogP 4.22, HBA 7, HBD 1, PSA 86.09, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
InChIKey: IWKIPBRPWCLCIK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.48, ALogP 4.53, HBA 7, HBD 1, PSA 86.09, QED 0.45
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(CN)c1
InChIKey: AKLBWCHTGHQPMA-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.48, ALogP 4.02, HBA 5, HBD 2, PSA 82.75, QED 0.54
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN)cc1
InChIKey: SDSKFWHQCNBICO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 359.48, ALogP 4.02, HBA 5, HBD 2, PSA 82.75, QED 0.54
Compound (SMILES): CC(C)(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: LVRQXJFWSSIJHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 378.48, ALogP 2.71, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): Fc1ccc(-c2n[nH]cc2-c2ccnc(Nc3ccc(N4CCNCC4)cn3)n2)cc1
InChIKey: CTYBGHPMUGCYIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 416.46, ALogP 3.22, HBA 7, HBD 3, PSA 94.65, QED 0.46
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: SZETXTFRBXNRRT-ZIADKAODSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 525.65, ALogP 4.67, HBA 5, HBD 3, PSA 93.78, QED 0.33
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCC4CC4)ccc31)OCO2
InChIKey: HXUVUUFEMYJLDB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 555.58, ALogP 5.12, HBA 7, HBD 2, PSA 124.29, QED 0.28
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)C)n1.Cl
InChIKey: ACMANAOGOCCODN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human recombinant SERT receptor expressed in HEK293 cells
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.41, ALogP 4.16, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1.Cl
InChIKey: TYAARHVMBUJJHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 484.43, ALogP 4.7, HBA 5, HBD 1, PSA 61.36, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4Cl)cc3)[nH]c2c1
InChIKey: BTFSQDGQHMPZAH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 4489 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.87, ALogP 4.95, HBA 3, HBD 1, PSA 62.82, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
InChIKey: LVGKQPIFJHEPLU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.48, ALogP 4.53, HBA 7, HBD 1, PSA 86.09, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
InChIKey: FFCHLPDCZLSLMW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.48, ALogP 4.53, HBA 7, HBD 1, PSA 86.09, QED 0.45
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ZGZGUAKCJRZXRV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescent-labeled BID-BH3 peptide from human BCL-xL expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant by fluorescence polarization-based competitive binding assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)CC1
InChIKey: NNVQBCNICICYMD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)cc3Cl)C2=O)CC1
InChIKey: IMYYMBDKTCFMLO-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: CHCNFXZXNLWZAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 378.48, ALogP 2.85, HBA 7, HBD 3, PSA 94.65, QED 0.63
Compound (SMILES): O[C@@H]1Cc2cccc(OCCF)c2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: QDERQSYUBLZZNW-FGZHOGPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat cortical membranes after 120 mins
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 369.48, ALogP 3.74, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: CKNHHTRTDCIBGT-FLWNBWAVSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.68, ALogP 5.02, HBA 5, HBD 2, PSA 84.99, QED 0.35
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCCCO)ccc31)OCO2
InChIKey: LKDZAJCVVWLFTK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in membranes
Measurement: IC50 = 4387 nM (pChEMBL 5.360000133514404)
Descriptors: MW 559.57, ALogP 4.09, HBA 8, HBD 3, PSA 144.52, QED 0.23
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cc(C(C)C)n1.Cl
InChIKey: IIAHRCHFWAORAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 409.58, ALogP 3.47, HBA 5, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cc(C(C)(C)C)n1.Cl
InChIKey: VZCUFERKHMSQLK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human recombinant SERT receptor expressed in HEK293 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.61, ALogP 3.64, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1Cc1ccco1
InChIKey: AMVDJGCMMZTPBP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.45, ALogP 4.36, HBA 7, HBD 1, PSA 86.09, QED 0.45
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2cccc(F)c2)n1Cc1ccco1
InChIKey: MJMPSUKAJFRJLE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.45, ALogP 4.36, HBA 7, HBD 1, PSA 86.09, QED 0.45
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3Cl)C2=O)CC1
InChIKey: DRZMRINCKLTNGP-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 374.65, ALogP 2.56, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): Cc1ccc(Cl)c(N2C(=O)C(Cl)=C(N3CCN(C)CC3)C2=O)c1Cl
InChIKey: FOCUDMADBACNHZ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.68, ALogP 2.87, HBA 4, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccccc3Cl)C2=O)CC1
InChIKey: IELBMUKKAXCMGF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)nn2)n1
InChIKey: KHGITEBUGKISDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3484 nM (pChEMBL 5.460000038146973)
Descriptors: MW 399.89, ALogP 2.59, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2cnc(N3CCNCC3)cn2)n1
InChIKey: CBXUCIVRWLMEBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3165 nM (pChEMBL 5.5)
Descriptors: MW 399.89, ALogP 2.59, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): O[C@H]1Cc2cccc(OCCF)c2C[C@@H]1N1CCC(c2ccccc2)CC1
InChIKey: QDERQSYUBLZZNW-VXKWHMMOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat cortical membranes after 120 mins
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 369.48, ALogP 3.74, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: YXUCEYHUMMDUOT-FLWNBWAVSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 552.68, ALogP 3.58, HBA 6, HBD 3, PSA 97.02, QED 0.37
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OCC(=O)O)ccc31)OCO2
InChIKey: PCEPXCZCOCDRRI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in membranes
Measurement: IC50 = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 559.53, ALogP 3.79, HBA 8, HBD 3, PSA 161.59, QED 0.26
Compound (SMILES): O=C(CCl)Nc1ccc(-c2nc(O)cc(C(F)(F)F)n2)nc1
InChIKey: YKJLXBHEZBZUHA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under normoxic condition by luciferase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.67, ALogP 2.44, HBA 5, HBD 2, PSA 88, QED 0.84
Compound (SMILES): CCc1c(C)nc(-c2ccc(NC(=O)CCl)cn2)nc1O
InChIKey: JSCOYNFBLDNTGM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under normoxic condition by luciferase reporter gene assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 306.75, ALogP 2.29, HBA 5, HBD 2, PSA 88, QED 0.85
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)CCl)cn2)nc(O)c1Cc1ccccc1
InChIKey: IDOAXXIIOYRVNH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under normoxic condition by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.82, ALogP 3.32, HBA 5, HBD 2, PSA 88, QED 0.67
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)nc(C(C)(C)C)n1.Cl
InChIKey: LQJWRYRUWJQOAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 2688 nM (pChEMBL 5.570000171661377)
Descriptors: MW 423.61, ALogP 3.64, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): Cc1cc(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)nc(C(C)(C)C)n1.Cl
InChIKey: JZFXKOMAODIEPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 409.58, ALogP 3.25, HBA 5, HBD 1, PSA 61.36, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccncc4)cc3)[nH]c2c1
InChIKey: HZBKWRLKOSIYKI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 4246 nM (pChEMBL 5.369999885559082)
Descriptors: MW 349.42, ALogP 3.7, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2F)n1Cc1ccco1
InChIKey: BZVYWJOWPSFKOV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.45, ALogP 4.36, HBA 7, HBD 1, PSA 86.09, QED 0.45
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1Cc1ccco1
InChIKey: IJFZUVMDXGSVKZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 428.9, ALogP 4.87, HBA 7, HBD 1, PSA 86.09, QED 0.42
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc(Cl)c3)C2=O)CC1
InChIKey: UMJDJJMJMDGWRA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 340.21, ALogP 1.91, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): Cc1cccc(N2C(=O)C(Cl)=C(N3CCN(C)CC3)C2=O)c1
InChIKey: JAWKGWGMMIPANC-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 319.79, ALogP 1.57, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CC1
InChIKey: JMAKPLURQLXSHD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 350.76, ALogP 1.17, HBA 6, HBD 0, PSA 87, QED 0.46
Compound (SMILES): c1ccc(CCNc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: JIAZAZLJYAUUKH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.44, ALogP 4.22, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(C3CCNCC3)cn2)n1
InChIKey: KGEGZSPPABUDIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.91, ALogP 4.25, HBA 6, HBD 3, PSA 91.41, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: XPZKPFGKUNSEEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3073 nM (pChEMBL 5.510000228881836)
Descriptors: MW 412.93, ALogP 3.53, HBA 7, HBD 2, PSA 85.86, QED 0.66
Compound (SMILES): OC1Cc2cccc(F)c2CC1N1CCC(c2ccccc2)CC1
InChIKey: KGLFODKWSQEXFG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat cortical membranes after 120 mins
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 325.43, ALogP 3.53, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O[C@H]1Cc2cccc(F)c2C[C@@H]1N1CCC(c2ccccc2)CC1
InChIKey: KGLFODKWSQEXFG-SFTDATJTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat cortical membranes after 120 mins
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 325.43, ALogP 3.53, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=C1Nc2cc(C(=O)NCCO)ccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: GHVSDYKIMLGPGX-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.61, ALogP 4.33, HBA 5, HBD 4, PSA 93.7, QED 0.35
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3ccc(C)cc3)c2=O)c1
InChIKey: OTXUDMCUJYQEEE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 363.42, ALogP 3.86, HBA 4, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): C=CCOc1nc(-c2ccc(NC(=O)CCl)cn2)nc(C)c1CC
InChIKey: SDXKNGKMFQTFNM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under normoxic condition by luciferase reporter gene assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 346.82, ALogP 3.15, HBA 5, HBD 1, PSA 77, QED 0.62
Compound (SMILES): CSc1nc(C)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)n1.Cl
InChIKey: PHBCBKHRAVBVOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 413.59, ALogP 3.07, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CSc1nc(C)cc(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)n1.Cl
InChIKey: JXQLUDIGMMJLLB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.56, ALogP 2.68, HBA 6, HBD 1, PSA 61.36, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccn4)cc3)[nH]c2c1
InChIKey: LELDXIXNROTYAC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 349.42, ALogP 3.7, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1Cc1ccco1
InChIKey: NMXWXHOXYFDVPX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.9, ALogP 4.87, HBA 7, HBD 1, PSA 86.09, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
InChIKey: GMNXGJWZOOYOEY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.48, ALogP 4.23, HBA 8, HBD 1, PSA 95.32, QED 0.42
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)N(c3ccncc3Cl)C2=O)CC1
InChIKey: WHAYVABKTWFIAA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 341.2, ALogP 1.31, HBA 5, HBD 0, PSA 56.75, QED 0.76
Compound (SMILES): O=C1C(Cl)=C(N2CCCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: KYRNNDFYIFRNEW-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.61, ALogP 3.41, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: ONABGKFPAQOVAG-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.64, ALogP 3.8, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): Cc1ncccc1N1C[C@@H](C(=O)NCc2ccc(Cl)cc2Cl)N(C)C1=O
InChIKey: ICWRCRSAONKLSI-INIZCTEOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 393.27, ALogP 3.25, HBA 3, HBD 1, PSA 65.54, QED 0.87
Compound (SMILES): CC(=O)N1N=C(c2ccc(OCC=C(C)C)cc2O)CC1c1ccc(OCc2ccccc2)cc1
InChIKey: UEJHCQOCAPAVSI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BT1 cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 470.57, ALogP 6.01, HBA 5, HBD 1, PSA 71.36, QED 0.41
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(CCO)CC3)cn2)n1
InChIKey: DIXITDIZTSWFDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 8799 nM (pChEMBL 5.059999942779541)
Descriptors: MW 442.96, ALogP 2.9, HBA 8, HBD 3, PSA 106.09, QED 0.51
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN[C@@H](C)C3)cn2)n1
InChIKey: RPSMUTSVMKSFIZ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 10961 nM (pChEMBL 4.960000038146973)
Descriptors: MW 412.93, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): O[C@@H]1Cc2cccc(F)c2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: KGLFODKWSQEXFG-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat cortical membranes after 120 mins
Measurement: Ki = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 325.43, ALogP 3.53, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCCCCCC/N=C1\SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12
InChIKey: HXWFEIXEWVGTGU-QKCRKQBWSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Sus scrofa
UniProt: I3LIR5
Assay: Inhibition of pig kidney trehalase after 10 to 30 mins
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 332.47, ALogP 0.53, HBA 6, HBD 4, PSA 96.52, QED 0.51
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(N(CCCN(C)C)C(C)=O)cc1
InChIKey: DTWRYSLEWSOAST-JWGURIENSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.56, ALogP 3.15, HBA 5, HBD 3, PSA 93.78, QED 0.51
Compound (SMILES): COc1ccc(Cn2cccc(NC(=O)Nc3cccc(OC)c3)c2=O)cc1
InChIKey: IXALCMDXGSZDGO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.42, ALogP 3.56, HBA 5, HBD 2, PSA 81.59, QED 0.69
Compound (SMILES): C=CCOc1cc(C(F)(F)F)nc(-c2ccc(NC(=O)CCl)cn2)n1
InChIKey: VXJHIIBUFJFRMV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under normoxic condition by luciferase reporter gene assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 372.73, ALogP 3.3, HBA 5, HBD 1, PSA 77, QED 0.62
Compound (SMILES): COc1cc(C(F)(F)F)nc(-c2ccc(NC(=O)CCl)cn2)n1
InChIKey: HQPHWNQQDMBMDB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under normoxic condition by luciferase reporter gene assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 346.7, ALogP 2.74, HBA 5, HBD 1, PSA 77, QED 0.86
Compound (SMILES): C=CCOc1nc(-c2ccc(NC(=O)CCl)cn2)nc(C)c1Cl
InChIKey: ZVRKETNVMFVIJP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under normoxic condition by luciferase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.21, ALogP 3.24, HBA 5, HBD 1, PSA 77, QED 0.64
Compound (SMILES): CSc1nc(C)cc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1.Cl
InChIKey: XRPNXBRSKYDUMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 440.4, ALogP 3.37, HBA 6, HBD 1, PSA 61.36, QED 0.55
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)nc(C2CC2)n1.Cl
InChIKey: KXPDUNKSCJWNNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1178 nM (pChEMBL 5.929999828338623)
Descriptors: MW 407.56, ALogP 3.22, HBA 5, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccoc4)cc3)[nH]c2c1
InChIKey: NMXNGDRZMHTXDQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 1705 nM (pChEMBL 5.769999980926514)
Descriptors: MW 338.39, ALogP 3.89, HBA 4, HBD 1, PSA 75.96, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cccs4)cc3)[nH]c2c1
InChIKey: FFLACNAXGFCCBT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.46, ALogP 4.36, HBA 4, HBD 1, PSA 62.82, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
InChIKey: XKPPTLZEMIKHSJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.48, ALogP 4.23, HBA 8, HBD 1, PSA 95.32, QED 0.42
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2cccc(-c3ccc4c(c3)OCO4)c2)n1Cc1ccco1
InChIKey: AZKJKHXAZACABJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 514.56, ALogP 5.61, HBA 9, HBD 1, PSA 104.55, QED 0.27
Compound (SMILES): O=C1C(Cl)=C(NCc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: XSOMTERRMCAGSK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 381.65, ALogP 4.11, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: MWSUIZKGNWELRF-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.61, ALogP 2.65, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CCN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: RKOOMTFLQHEJFF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 388.68, ALogP 2.95, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN[C@H](C)C3)cn2)n1
InChIKey: RPSMUTSVMKSFIZ-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 8258 nM (pChEMBL 5.079999923706055)
Descriptors: MW 412.93, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNC(C)(C)C3)cn2)n1
InChIKey: JEEUJOMJWBHMCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclin B after 2 hrs by IMAP-FP assay
Measurement: IC50 = 10256 nM (pChEMBL 4.989999771118164)
Descriptors: MW 426.96, ALogP 3.97, HBA 7, HBD 3, PSA 94.65, QED 0.57
Compound (SMILES): COc1ccccc1-c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIKey: QZEXFNKCPOFGAE-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.44, ALogP 3.33, HBA 5, HBD 1, PSA 67.6, QED 0.76
Compound (SMILES): CCN(CC)c1ccc2cc(S(=O)(=O)NCCCC/N=C3\SC[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N34)c(=O)oc2c1
InChIKey: MDLJBLFXOCXLIX-XOMVQKQISA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Sus scrofa
UniProt: I3LIR5
Assay: Inhibition of pig kidney trehalase after 10 to 30 mins
Measurement: Ki = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 570.69, ALogP -0.11, HBA 11, HBD 5, PSA 176.14, QED 0.19
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1
InChIKey: WCWCVRCRBPFOOB-JWGURIENSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 2175 nM (pChEMBL 5.659999847412109)
Descriptors: MW 476.58, ALogP 2.05, HBA 6, HBD 3, PSA 97.02, QED 0.53
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(CN2CCCCC2)cc1
InChIKey: GNNMAPGYHFHFJB-QNGOZBTKSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 404.51, ALogP 3.83, HBA 4, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): O=C(CCl)Nc1ccc(-c2nc(Cl)cc(C(F)(F)F)n2)nc1
InChIKey: RGHCKPXBEZDOJH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under normoxic condition by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.12, ALogP 3.39, HBA 4, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): COc1c(C)nc(C)nc1C(=O)NCCCN1CCN(c2cccc(C)c2C)CC1.Cl
InChIKey: UETCBWKKMOBPNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 2049 nM (pChEMBL 5.690000057220459)
Descriptors: MW 411.55, ALogP 2.66, HBA 6, HBD 1, PSA 70.59, QED 0.71
Compound (SMILES): COc1c(C)nc(C)nc1C(=O)NCCN1CCN(c2cccc(C)c2C)CC1.Cl
InChIKey: UNSFBRHQHPUNOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1266 nM (pChEMBL 5.900000095367432)
Descriptors: MW 397.52, ALogP 2.27, HBA 6, HBD 1, PSA 70.59, QED 0.81
Compound (SMILES): CS(=O)(=O)c1cnc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: BWABONCEYZCPSJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 367.41, ALogP 3.83, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
InChIKey: GRZDJCMOKSXERZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 436.49, ALogP 4.42, HBA 8, HBD 1, PSA 103.16, QED 0.32
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
InChIKey: PCAHIOPGTKCNLT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 436.49, ALogP 4.42, HBA 8, HBD 1, PSA 103.16, QED 0.32
Compound (SMILES): C[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1
InChIKey: WUMYVNAGGQHXJW-MRVPVSSYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.66, ALogP 2.61, HBA 4, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): C[C@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1
InChIKey: WUMYVNAGGQHXJW-QMMMGPOBSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.66, ALogP 2.61, HBA 4, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CC1C(=O)NCCN1C1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: LAJCAHFPXAHWMM-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by fluorescence polarization assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 388.64, ALogP 2.14, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIKey: YAFRPXJMYXBTOY-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.47, ALogP 2.91, HBA 6, HBD 2, PSA 78.35, QED 0.67