lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(c2ccc(Nc3nccc(-c4c(C(C)C)n[nH]c4Cl)n3)nc2)CC(C)N1
InChIKey: RRMMUFLOCMXAIP-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 = 14072 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.96, ALogP 3.97, HBA 7, HBD 3, PSA 94.65, QED 0.57
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@@H](C)C3)cn2)n1
InChIKey: VTBMIJKQBFVILM-AWEZNQCLSA-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 426.96, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1cccc2oc(C3CC3)nc12
InChIKey: OUENCNZMGZDHGX-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.39, ALogP 2.53, HBA 4, HBD 1, PSA 58.37, QED 0.95
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(N(C)C(=O)CN(C)C)cc1
InChIKey: PNLWAVIPRZPHPC-UYRXBGFRSA-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 = 4355 nM (pChEMBL 5.360000133514404)
Descriptors: MW 421.5, ALogP 2.37, HBA 5, HBD 3, PSA 93.78, QED 0.6
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\NC1CCN(C)CC1)c1ccccc1
InChIKey: DVCSUGRKKGJBHN-FCQUAONHSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 3.28, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
InChIKey: ZSYCMROIKWLLQN-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 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.61, ALogP 5.31, HBA 4, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3OC(F)(F)F)ncc1CC2
InChIKey: GCFCQBCBKXQUCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 404.35, ALogP 2.72, HBA 7, HBD 2, PSA 107.95, QED 0.69
Compound (SMILES): COc1c(C)nc(C)nc1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: LSXRPPLOEWTOFU-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 438.36, ALogP 2.96, HBA 6, HBD 1, PSA 70.59, QED 0.75
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccc(N(C)C)cc2)n1Cc1ccco1
InChIKey: NYYZWFZFWCIIFZ-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.53, ALogP 4.28, HBA 8, HBD 1, PSA 89.33, QED 0.41
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1Cc1ccco1
InChIKey: AKOLLOOKOCBFDX-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 401.47, ALogP 3.68, HBA 9, HBD 1, PSA 98.98, QED 0.47
Compound (SMILES): CCCCN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: KSGKTOITXHOGGI-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.74, ALogP 3.73, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: LYCGWUODYAKCJR-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.68, ALogP 1.93, HBA 5, HBD 1, PSA 64.09, QED 0.78
Compound (SMILES): CC#CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIKey: VRNJPDDSMMLWSW-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 2.74, HBA 6, HBD 2, PSA 78.35, QED 0.67
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@H](C)C3)cn2)n1
InChIKey: VTBMIJKQBFVILM-CQSZACIVSA-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 426.96, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-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 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\NC1CCCCC1)c1ccccc1
InChIKey: ZBIAZQFNVYYLOE-FCQUAONHSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.53, ALogP 4.52, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: YDKNADAGXQBUTQ-IZHYLOQSSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 4.11, HBA 5, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: IMPLASSOUGGFTO-RQZHXJHFSA-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 547.68, ALogP 3.7, HBA 6, HBD 3, PSA 110.85, QED 0.33
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3c(F)cccc3Cl)c2=O)c1
InChIKey: VTQGIZQKCPGUNG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 401.83, ALogP 4.34, HBA 4, HBD 2, PSA 72.36, QED 0.67
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(O)ccc31)OCO2
InChIKey: FFJSPULNDJGPKT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 501.49, ALogP 4.03, HBA 7, HBD 3, PSA 135.29, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: VEFDUZNTHFBSFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.5, ALogP 2.47, HBA 9, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N)ccc3OC(F)(F)F)ncc1CC2
InChIKey: NCDFJOWBEBTLBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.37, ALogP 2.3, HBA 8, HBD 3, PSA 133.97, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: CTZLXTQEVUMJMU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.43, ALogP 6.33, HBA 1, HBD 1, PSA 28.68, QED 0.45
Compound (SMILES): N#Cc1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: DYBZWZFBKLZNTG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.34, ALogP 4.91, HBA 2, HBD 1, PSA 52.47, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)nc3)[nH]c2c1
InChIKey: FCKLYWUQEVLIRI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 367.41, ALogP 3.83, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)n1
InChIKey: DADSECVBBZZYMI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.5, ALogP 3.98, HBA 9, HBD 1, PSA 98.98, QED 0.46
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)s1
InChIKey: WNQZKVLRHXZGPW-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 416.49, ALogP 3.38, HBA 10, HBD 1, PSA 111.87, QED 0.46
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: CINFJKPJKCBEHV-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.73, ALogP 1.94, HBA 6, HBD 1, PSA 73.32, QED 0.51
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: IJQMOYMWPPVLOA-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 436.73, ALogP 4.14, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): C=CS(=O)(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIKey: KJSBVTTXMQLESA-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 416.53, ALogP 2.67, HBA 7, HBD 2, PSA 95.42, QED 0.64
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(C)C)C2=O)C(=O)c2cc(O)c(O)c(C(C)C)c2C1=O
InChIKey: GYYXKPBLWDDQQK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Flu-BakBH3 peptide binding to recombinant human Bcl-xL after 15 mins by fluorescence polarization assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 490.51, ALogP 4.85, HBA 8, HBD 4, PSA 149.2, QED 0.45
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-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 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): Nc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIKey: MNODGVITNFISIZ-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.34, ALogP 1.23, HBA 5, HBD 2, PSA 84.39, QED 0.87
Compound (SMILES): CCN(CC)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)CC)ccc32)c2ccccc2)c1
InChIKey: MIWUDMPXXCHALX-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 482.63, ALogP 5.55, HBA 4, HBD 2, PSA 64.68, QED 0.39
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C(=O)O)cc1)c1ccccc1
InChIKey: IRAQZZSMFOUNQT-FCQUAONHSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 441.49, ALogP 4.41, HBA 4, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: DJQVUYJBUCHJDH-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 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 561.71, ALogP 4.04, HBA 6, HBD 2, PSA 102.06, QED 0.36
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TTXDYSSNPNOXIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 363.83, ALogP 2.53, HBA 5, HBD 1, PSA 95.05, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(CO)nc3ccccc32)ccc1Cl
InChIKey: FDKWBNMTKPSTKP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.83, ALogP 1.71, HBA 6, HBD 2, PSA 115.28, QED 0.65
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: UWVSLXNFMJFARF-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 = 3119 nM (pChEMBL 5.510000228881836)
Descriptors: MW 529.55, ALogP 4.73, HBA 7, HBD 2, PSA 124.29, QED 0.32
Compound (SMILES): O=C(O)c1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: CDGNCNLGIFVIFQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to Pin1 by isothermal calorimetry
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.91, ALogP 5.27, HBA 3, HBD 2, PSA 86.29, QED 0.41
Compound (SMILES): CN1CCCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: UYAHRXNGFXMMIC-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 516.53, ALogP 2.86, HBA 9, HBD 2, PSA 114.43, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: BITOVZIDEAIQGL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 367.41, ALogP 3.68, HBA 3, HBD 2, PSA 88.84, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccn2cc(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: QBKAATYCRQYMOC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.43, ALogP 4.07, HBA 4, HBD 0, PSA 51.44, QED 0.56
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1Cc1ccco1
InChIKey: BKGWDUNOEZJBOB-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 422.51, ALogP 3.94, HBA 7, HBD 1, PSA 86.09, QED 0.41
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)NN2CCc3ccccc32)n1Cc1ccco1
InChIKey: YSVGZTIVRGTXFJ-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 435.51, ALogP 3.67, HBA 8, HBD 1, PSA 89.33, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: FFIODSCICHFHOU-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 466.75, ALogP 4.15, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1
InChIKey: DMHGHAFCFRGIAY-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 466.75, ALogP 4.15, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](C)c4ccccc4)c23)C1
InChIKey: QQTRHLQUUWPNNO-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 364.47, ALogP 3.94, HBA 5, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CC)c4ccccc4)c23)C1
InChIKey: HWDOWDDBEOZIIE-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.5, ALogP 4.33, HBA 5, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CC(C)C)C2=O)C(=O)c2cc(O)c(O)c(CC(C)C)c2C1=O
InChIKey: QMQSAWHWCPIWPF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.56, ALogP 5, HBA 8, HBD 4, PSA 149.2, QED 0.4
Compound (SMILES): Nc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cc(Cl)cc2o1
InChIKey: IATGNHOMUXVGCQ-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by patch clamp technique
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 320.78, ALogP 1.89, HBA 5, HBD 2, PSA 84.39, QED 0.88
Compound (SMILES): CSc1nc(Cl)c(C#N)c(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: NLZOFAOZKQDCKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.83, ALogP 2.11, HBA 7, HBD 2, PSA 121.76, QED 0.49
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C(=O)OC)cc1)c1ccccc1
InChIKey: JEGIDMXCKDARQV-VHXPQNKSSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 455.51, ALogP 4.5, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccccc1)c1ccccc1
InChIKey: PNZJQNWUMDRJGB-FCQUAONHSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.48, ALogP 4.71, HBA 3, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: ZYSFQPYDGIWDSA-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 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 511.63, ALogP 4.28, HBA 5, HBD 3, PSA 93.78, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2c(Cc3ccccc3)nc3ccccc32)ccc1Cl
InChIKey: UUAIBIWLOHLXLK-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.92, ALogP 3.81, HBA 5, HBD 1, PSA 95.05, QED 0.46
Compound (SMILES): CCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: TYAOADJQLFNTDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 377.85, ALogP 2.78, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): CCCOc1ccc2c(c1)c(=O)c(Cc1cccc(C(=O)O)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: JZVDVZMUHGSKGI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in membranes by radioligand assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 543.57, ALogP 5.12, HBA 7, HBD 2, PSA 124.29, QED 0.28
Compound (SMILES): O=C(O)c1[nH]c(-c2ccccc2)nc1C(=O)N(CCc1ccccc1)Cc1ccccc1
InChIKey: XJLNQOIHQWKQEL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1-mediated cyclin D1 expression in serum starved human PC3 cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 4.66, HBA 3, HBD 2, PSA 86.29, QED 0.43
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCC(N5CCCC5)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: WTGYPEXVSDUQOV-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 556.59, ALogP 3.78, HBA 9, HBD 2, PSA 114.43, QED 0.47
Compound (SMILES): C[S+]([O-])c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: OGJNEVVUAVJJLL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 350.42, ALogP 4.77, HBA 2, HBD 1, PSA 51.74, QED 0.54
Compound (SMILES): CCC(C)NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
InChIKey: KGPPTMBYDJRVJE-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 374.47, ALogP 3.49, HBA 7, HBD 1, PSA 86.09, QED 0.61
Compound (SMILES): Cc1occc1-c1nnc(SCC(N)=O)n1Cc1ccco1
InChIKey: IHLSPVPVPZIVMB-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 318.36, ALogP 2.07, HBA 7, HBD 1, PSA 100.08, QED 0.7
Compound (SMILES): CC(=O)Oc1cccc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1
InChIKey: AVVBLEPNUHTRSC-CYVLTUHYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.28, ALogP 2.96, HBA 4, HBD 2, PSA 76.71, QED 0.28
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(OCc2ccccc2)c1
InChIKey: XVVXKTRICZNSGV-GFMRDNFCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.37, ALogP 4.61, HBA 3, HBD 2, PSA 59.64, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)cc1
InChIKey: DZKSQKSIOPMNAA-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 466.75, ALogP 4.15, HBA 5, HBD 0, PSA 53.09, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)c1
InChIKey: MHNYBXVFZLPFIQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.75, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)n1C
InChIKey: PPLGDSLAUUXVNO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.46, ALogP 4.36, HBA 5, HBD 1, PSA 59.81, QED 0.67
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIKey: WTHITBDGABQSRK-AHKGRUIUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.57, ALogP 2.84, HBA 7, HBD 2, PSA 81.59, QED 0.55
Compound (SMILES): CSc1nc(Cl)c(C#N)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KPGBMKKTYAQUGK-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.86, ALogP 1.98, HBA 7, HBD 2, PSA 121.76, QED 0.47
Compound (SMILES): CSc1nc(Cl)c(C#N)c(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KGPDPAGUNPLPNL-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 383.89, ALogP 2.03, HBA 7, HBD 2, PSA 121.76, QED 0.44
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1
InChIKey: YLJGNMFEAJARMT-IZHYLOQSSA-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 440.55, ALogP 4.43, HBA 4, HBD 3, PSA 73.47, QED 0.48
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN(C)C)cc1)c1ccccc1
InChIKey: JVOASSRFSRQUDN-RQZHXJHFSA-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 = 3383 nM (pChEMBL 5.46999979019165)
Descriptors: MW 497.6, ALogP 3.89, HBA 5, HBD 3, PSA 93.78, QED 0.41
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: PXKXNBMBKGONPB-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 525.65, ALogP 4.63, HBA 5, HBD 2, PSA 84.99, QED 0.4
Compound (SMILES): CCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: QAMASBKIYJEUQW-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.88, ALogP 3.17, HBA 5, HBD 1, PSA 95.05, QED 0.65
Compound (SMILES): CCCCc1nc2ccccc2n1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: KIJYPBCMKSZQGD-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.91, ALogP 3.56, HBA 5, HBD 1, PSA 95.05, QED 0.61
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(OC(C)C)ccc31)OCO2
InChIKey: WAOUMQDGIOSVAF-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 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 543.57, ALogP 5.12, HBA 7, HBD 2, PSA 124.29, QED 0.3
Compound (SMILES): CN1CCC(Nc2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: WNSIYZQLZXMELB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 = 3415 nM (pChEMBL 5.46999979019165)
Descriptors: MW 516.53, ALogP 3.22, HBA 9, HBD 3, PSA 123.22, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: OBNJEGKQRUDUQM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 366.42, ALogP 4.44, HBA 3, HBD 1, PSA 62.82, QED 0.58
Compound (SMILES): CCS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: PEDJHCMYIVIMPX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1
InChIKey: ZJXIUGNEAIHSBI-IBGZPJMESA-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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 477.56, ALogP 5.43, HBA 5, HBD 1, PSA 75.44, QED 0.42
Compound (SMILES): Cc1cc(C)cc(N(C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c2ccccn2)c1
InChIKey: LSOZHNVGNFSYQN-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 499.6, ALogP 5.96, HBA 8, HBD 0, PSA 90.19, QED 0.24
Compound (SMILES): Cc1cc(C)cc(N(C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c2cccnc2)c1
InChIKey: UYDUIXFWXXXVNM-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 499.6, ALogP 5.96, HBA 8, HBD 0, PSA 90.19, QED 0.24
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1cccc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1
InChIKey: MLYGCIOQVXWABG-NKFKGCMQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.51
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1ccc(O)c(Br)c1
InChIKey: UIMSYLGHIQKPJZ-AQTBWJFISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis
Measurement: IC50 = 9493 nM (pChEMBL 5.019999980926514)
Descriptors: MW 429.14, ALogP 3.5, HBA 3, HBD 3, PSA 70.64, QED 0.4
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: PQZACRBVZDBFDV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.72, ALogP 5.16, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: SBNOUSIFZCQQID-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 450.75, ALogP 4.13, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): COc1ccc2cc(-c3cn(C[C@@H]4Cc5c([nH]c6ccccc56)CN4)nn3)ccc2c1
InChIKey: KMYVRIXJVGPBJQ-IBGZPJMESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant Cathepsin D by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.49, ALogP 4.3, HBA 5, HBD 2, PSA 67.76, QED 0.46
Compound (SMILES): CCN(CC)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIKey: ROLISRUBXWRDMG-OJLWIZQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 465.62, ALogP 3.62, HBA 7, HBD 2, PSA 81.59, QED 0.47
Compound (SMILES): O=C(/C=C/CN1CCOCC1)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIKey: LUAINCIBXGXTCS-WWPOYFSUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant
Measurement: IC50 = 1399 nM (pChEMBL 5.849999904632568)
Descriptors: MW 479.61, ALogP 2.61, HBA 8, HBD 2, PSA 90.82, QED 0.5
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCCCC2)n1
InChIKey: LOYSCNBYDPTSAA-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 285.39, ALogP 3.73, HBA 4, HBD 2, PSA 66.49, QED 0.9
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCNCC2)n1
InChIKey: JKOBDZOYRWHJIV-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 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 286.38, ALogP 2.15, HBA 5, HBD 3, PSA 78.52, QED 0.8
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): CS[C@H]1N[C@@H](c2cc3nc[nH]c(=O)c3[nH]2)[C@H](O)[C@@H]1O
InChIKey: ZXECYVBSYKBAAH-MRQALGCZSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 282.33, ALogP -0.69, HBA 6, HBD 5, PSA 114.03, QED 0.5
Compound (SMILES): CNCCCC(C#N)(c1ccccc1C)C(C)C
InChIKey: VTFYVPYYPOIEIU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.38, ALogP 3.41, HBA 2, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CNCCCC1Sc2ccccc2Oc2ccccc21
InChIKey: OKHWNJARAFKRRE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.41, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CN(C)CCC(=O)c1cc2c(cc1Br)OCCCO2
InChIKey: AAUXSCJWHPEDAN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.21, ALogP 2.74, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FJPCLEAXXQFJFD-KTHKBMNISA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in absence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 1139 nM (pChEMBL 5.940000057220459)
Descriptors: MW 611.74, ALogP 0.75, HBA 7, HBD 6, PSA 199.61, QED 0.17
Compound (SMILES): N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: NLSMVHZVUXJRBT-AQRCPPRCSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in absence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 6599 nM (pChEMBL 5.179999828338623)
Descriptors: MW 766.9, ALogP -0.12, HBA 11, HBD 8, PSA 248.94, QED 0.11
Compound (SMILES): N[C@@H]1CCSSCC[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VONFJXUWECQUIR-CJKOIZGMSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in absence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 1488 nM (pChEMBL 5.829999923706055)
Descriptors: MW 794.96, ALogP 0.66, HBA 11, HBD 8, PSA 248.94, QED 0.12
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(Cl)c1O
InChIKey: RJMZIUFNDNYWDU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Competitive inhibition of human recombinant AKR1C1 Leu306Ala mutant by fluorescence assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 248.66, ALogP 3.41, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): Cc1cccc(-c2cc(Cl)c(O)c(C(=O)O)c2)c1
InChIKey: YRZOZCHXXHFHNT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 262.69, ALogP 3.72, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): CNCCCCOc1ccc(C)cc1OC
InChIKey: LTGSNCRURKZBPD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 by alpha-screening
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 223.32, ALogP 2.38, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CCc1cc(OCCCCNC)ccc1Cl
InChIKey: OVMRPTRWLMVAPK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 241.76, ALogP 3.28, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: CMJSIPQFDNXSOL-QWHCGFSZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): O=c1cc[nH]c(=O)n1CCN1CCCC1
InChIKey: XKWFMZHWDROEIH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 209.25, ALogP -0.37, HBA 4, HBD 1, PSA 58.1, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1
InChIKey: VZWLDEZXGPDHGK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 262.69, ALogP 3.72, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): O=C(O)c1cc(C#Cc2ccccc2)cc(Cl)c1O
InChIKey: PFYMIHYPOALEED-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 272.69, ALogP 3.14, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)cc(F)c1O
InChIKey: TWDUDGDZLVAYPU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 232.21, ALogP 2.9, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCN2CCCC2)cc1
InChIKey: PQSPRJCWUCYYOV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 by alpha-screening
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 282.41, ALogP 1.76, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CCN(CC)CCCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: BWRRMRDTWHDSFT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 by alpha-screening
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.83, ALogP 2.49, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CNCC1CCN(CCc2ccc(Cl)cc2)CC1
InChIKey: HTIBPJUCZFPXPN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 266.82, ALogP 2.81, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: YPWHECVRDQMPJB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 251.29, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2c[nH]c3ccc(F)cc23)C1
InChIKey: LRSVJJWABVMKRA-PWSUYJOCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 246.33, ALogP 3.5, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: DOFGTZAYJOIEPN-PPOHMGSZSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 657.07, ALogP 4.48, HBA 11, HBD 5, PSA 189.78, QED 0.14
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: KTLDPFKEVRZUGA-RUEQBBCHSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 613.02, ALogP 4.16, HBA 10, HBD 4, PSA 169.55, QED 0.18
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(NC(=O)C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FNPPUNGVMKGUFY-OJGAGICASA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 714.12, ALogP 4.46, HBA 12, HBD 6, PSA 218.88, QED 0.08
Compound (SMILES): CCCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1O
InChIKey: BSULDEYEQDESSB-ZQZBKPNISA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 650.68, ALogP 4.47, HBA 11, HBD 5, PSA 189.78, QED 0.13
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(SC)cc4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: XOMHJPBHEZEXNM-CPPKFOPJSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 659.11, ALogP 4.88, HBA 11, HBD 4, PSA 169.55, QED 0.12