lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@@H](CCSC)NC1=O
InChIKey: WNOVAKDTEBMOEZ-PNDWBDRGSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 917.12, ALogP -1.64, HBA 14, HBD 11, PSA 307.48, QED 0.08
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3cc(OC)ccc3C(=O)O)CC2)c2ccccc21
InChIKey: APMPCPAXNMGHPX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 466.58, ALogP 4.64, HBA 6, HBD 1, PSA 73.16, QED 0.42
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1
InChIKey: YQMMWNSOEMZESN-PBBNMVCDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 543.69, ALogP 5.53, HBA 6, HBD 4, PSA 103.45, QED 0.16
Compound (SMILES): CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(NCC(c4ccccc4)c4ccccc4)c(C(=O)N4CCOCC4)c3)CC2)CC1
InChIKey: VODUCDWVPSEMSZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8HZP2
Assay: Binding affinity to monkey bradykinin B1 receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 659.85, ALogP 3.58, HBA 7, HBD 1, PSA 102.5, QED 0.37
Compound (SMILES): N#Cc1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: KZOBYFBUONCLFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 248.25, ALogP 2.67, HBA 5, HBD 0, PSA 75.6, QED 0.7
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: BORUUXXGFWWZKT-KOSHJBKYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Effective concentration against human beta-2 adrenergic receptor
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 543.67, ALogP 3.56, HBA 7, HBD 4, PSA 137.59, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)CSC(=O)[C@@H](CCSC)NC1=O
InChIKey: IOIXQYBEGXEBIV-RJFPACLCSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 607.8, ALogP 0.77, HBA 8, HBD 5, PSA 162.57, QED 0.29
Compound (SMILES): N#Cc1cccc(-n2ccc(-c3ccccn3)c2)c1
InChIKey: VWIHRRSEESXDSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 245.29, ALogP 3.41, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): CC(C)=CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: TZVFBJSCZAMNOI-JPYJTQIMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-2 adrenergic receptor
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 471.62, ALogP 4.14, HBA 6, HBD 4, PSA 103.45, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QRAZOUJGIUABSI-NWHYMTRRSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to antagonise accessory gene regulator C4 of Staphylococcus aureus
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 897.02, ALogP -5.34, HBA 14, HBD 14, PSA 379.67, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RVMVHZSRUSGLEK-DWKLSMNSSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Effective concentration to antagonise accessory gene regulator C3 of Staphylococcus aureus
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 837.01, ALogP -1.03, HBA 11, HBD 11, PSA 318.31, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: GPHZOMOHUGDLPM-XAQATAOCSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to antagonise accessory gene regulator C3 of Staphylococcus aureus
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1027.23
Compound (SMILES): CN(C)CCCN(CCCN(C)C)S(=O)(=O)c1ccc(NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: DRZRLKNZUGAIDL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity for Bradykinin receptor B2 expressed in COS7 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 553.73, ALogP 4.69, HBA 7, HBD 1, PSA 99.03, QED 0.22
Compound (SMILES): C#CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: QVLDBBYLIGGRRQ-IERDGZPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.55, ALogP 2.81, HBA 6, HBD 4, PSA 103.45, QED 0.28
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccc(Cl)s3)c3ccccc23)CC1
InChIKey: VYHLLXUPTFDIMK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 495.04, ALogP 6.36, HBA 5, HBD 1, PSA 54.7, QED 0.31
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2ccccc21
InChIKey: FISUSZKGPGNBNT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 1774 nM (pChEMBL 5.75)
Descriptors: MW 406.53, ALogP 4.76, HBA 4, HBD 1, PSA 54.7, QED 0.55
Compound (SMILES): O=C(O)c1cccc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4ccccc34)CC2)c1
InChIKey: KOKZGSUQOORKGT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 465.02, ALogP 6.48, HBA 4, HBD 1, PSA 45.47, QED 0.35
Compound (SMILES): CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21
InChIKey: QSOACFIAXDGTQW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 3272 nM (pChEMBL 5.489999771118164)
Descriptors: MW 436.55, ALogP 4.63, HBA 5, HBD 1, PSA 63.93, QED 0.47
Compound (SMILES): Oc1ccc(-c2cc3cc(O)ccc3o2)cc1
InChIKey: SNNNDCMXZYWCCI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]-17beta-E2 from human ERbeta LBD by solid phase competitive radio ligand binding assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 226.23, ALogP 3.51, HBA 3, HBD 2, PSA 53.6, QED 0.67
Compound (SMILES): CCOCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccccc21
InChIKey: UVOPLTUACIQBLB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.55, ALogP 4.76, HBA 5, HBD 1, PSA 63.93, QED 0.49
Compound (SMILES): CCCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21
InChIKey: NKNYSGLYIJGMTP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]ketanserin from histamine H2 receptor in human cortex membranes
Measurement: IC50 = 9105 nM (pChEMBL 5.039999961853027)
Descriptors: MW 420.55, ALogP 5.4, HBA 4, HBD 1, PSA 54.7, QED 0.5
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(N(C)C)cc3C)c(C)nn12
InChIKey: AVIYBZJGACSQAF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: BJKNXDSKYOQVTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of CA-2 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 7321 nM (pChEMBL 5.130000114440918)
Descriptors: MW 278.29, ALogP 2.4, HBA 4, HBD 1, PSA 89.31, QED 0.69
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCC)ccn2)cc1
InChIKey: HVANCKKENVXQOH-KTLPGOAZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 646.81, ALogP 8.23, HBA 6, HBD 3, PSA 127.21, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIKey: SPTAXSFFLMLIAF-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 700.78, ALogP 8.78, HBA 6, HBD 3, PSA 127.21, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCCC)ccn2)cc1
InChIKey: ZLSDCXIMTHAOPK-DAQIJLTHSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 660.83, ALogP 8.62, HBA 6, HBD 3, PSA 127.21, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCCOC)ccn2)cc1
InChIKey: CSFMYMIHKKPMPF-NFYUYZAESA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 676.83, ALogP 7.86, HBA 7, HBD 3, PSA 136.44, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1
InChIKey: IXNPTKKSRPZDOX-RJPFEDOUSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 660.83, ALogP 8.46, HBA 6, HBD 3, PSA 127.21, QED 0.06
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nnco4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: ZTJUBPXNBSLSGL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against matrix metalloprotease 2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 466.45, ALogP 1.63, HBA 10, HBD 2, PSA 155.87, QED 0.27
Compound (SMILES): COc1ccc(Br)cc1[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: FCGZMASXHZATJF-SAQVGAHLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 593.54, ALogP 4.16, HBA 6, HBD 3, PSA 121.8, QED 0.3
Compound (SMILES): COc1ccc(Br)cc1[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)C(C)C
InChIKey: FMVVULCHYLACOQ-FDJWOJMMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 621.59, ALogP 4.8, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: NKVAOVHVGQNSIX-CVZNUHMCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-1 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 629.25, ALogP 3.83, HBA 6, HBD 4, PSA 88.74, QED 0.29
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: LRDLFKVCAQLFQM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 3.37, HBA 7, HBD 2, PSA 75.08, QED 0.69
Compound (SMILES): CCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: IDLVJTHDMSCUEV-ZYVVXELTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 4505 nM (pChEMBL 5.349999904632568)
Descriptors: MW 621.59, ALogP 4.94, HBA 6, HBD 3, PSA 121.8, QED 0.24
Compound (SMILES): COc1ccc(Br)cc1[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: CDRQBRTVVRGMIK-UFRMOSHKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 669.64, ALogP 5.39, HBA 6, HBD 3, PSA 121.8, QED 0.19
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cnc3ccccc3c2)CC1
InChIKey: NHZYDUWLLZYUEJ-ZVHXTAQDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity for human melanocortin 5 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 625.22, ALogP 4.98, HBA 6, HBD 3, PSA 89.6, QED 0.24
Compound (SMILES): C#CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: WCKOPJZBWUAFCU-ZYVVXELTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 617.56, ALogP 4.17, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)C1(O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: NQTVJXXFQHKABQ-YJBOKZPZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 436.53, ALogP 1.11, HBA 6, HBD 4, PSA 132.8, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: WSQQNURYWZYILE-AJSBUHFISA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 486.59, ALogP 2.32, HBA 6, HBD 4, PSA 132.8, QED 0.34
Compound (SMILES): CO[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1ccccc1
InChIKey: QAKCFPZTYCECLG-OYDLWJJNSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 9175 nM (pChEMBL 5.039999961853027)
Descriptors: MW 500.62, ALogP 2.98, HBA 6, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: UOXUEVOSPBMSDB-FFZOFVMBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 452.57, ALogP 1.61, HBA 6, HBD 4, PSA 132.8, QED 0.36
Compound (SMILES): Cc1nc2ccccc2c2c1C(=O)N(C)C2=O
InChIKey: ZFGLUIRRXJEQSV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 226.24, ALogP 1.77, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: NFIKFLKFPBETBR-YJBOKZPZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 438.55, ALogP 1.36, HBA 6, HBD 4, PSA 132.8, QED 0.39
Compound (SMILES): COc1ccc(Br)cc1[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)C1CC1
InChIKey: PZGAUVPJLKPEHV-FDJWOJMMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.58, ALogP 4.55, HBA 6, HBD 3, PSA 121.8, QED 0.27
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PGWYCWWVRQAMRF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro reduction of Swedish NL mutant amyloid precursor protein activity expressed in CHO cells
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 437.95, ALogP 4.27, HBA 5, HBD 0, PSA 72.91, QED 0.7
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)C1CCCN1C#N
InChIKey: ITTAWEBSDKYKKK-NBFOIZRFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L using 5 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 264.37, ALogP 2.83, HBA 4, HBD 0, PSA 53.33, QED 0.58
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: UOXUEVOSPBMSDB-VDGAXYAQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 452.57, ALogP 1.61, HBA 6, HBD 4, PSA 132.8, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: QCUIUJLDIUKBOL-YHBFXGCJSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 500.62, ALogP 2.5, HBA 6, HBD 4, PSA 132.8, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: NIPMRQKBSDRVPG-LSYYVWMOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.69, ALogP 3.53, HBA 6, HBD 4, PSA 132.8, QED 0.24
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)C1CCN1C#N
InChIKey: BEMWXCUECCHZDO-AMGKYWFPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L using 5 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 250.34, ALogP 2.44, HBA 4, HBD 0, PSA 53.33, QED 0.57
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)N[C@H]1CCN(C#N)C1
InChIKey: GLZGNFOBDIGKFZ-JSGCOSHPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against human cathepsin L using 5 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 279.38, ALogP 2.63, HBA 4, HBD 1, PSA 65.36, QED 0.8
Compound (SMILES): CCC(O)(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: NPPMWBNLEVQVOR-PXNSSMCTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 466.6, ALogP 2.14, HBA 6, HBD 4, PSA 132.8, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)C(O)(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: MRRFYSGODXBRSE-BBRMVZONSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.49, ALogP 2.44, HBA 6, HBD 4, PSA 132.8, QED 0.3
Compound (SMILES): COc1ccc(OC)c([C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: HWKXAKRQXXUBFD-KSNOWIBYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 546.64, ALogP 2.34, HBA 8, HBD 4, PSA 151.26, QED 0.26
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: JNJBXYHGNTUTTK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.58, ALogP 2.22, HBA 8, HBD 0, PSA 100.05, QED 0.5
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: NLCBWQRVYLSINY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 525.64, ALogP 1.99, HBA 10, HBD 0, PSA 126.35, QED 0.43
Compound (SMILES): COc1ccc(Br)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: NKBSCZIQSOVWKJ-WDJPJFJCSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 595.51, ALogP 3.09, HBA 7, HBD 4, PSA 142.03, QED 0.26
Compound (SMILES): O=C([O-])c1c(F)c(F)cc(F)c1F.[Na+]
InChIKey: ZESSIGXSSUUGNU-UHFFFAOYSA-M
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans Nce103
Measurement: Ki = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 194.08, ALogP 1.94, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): COc1ccc(C(C)=O)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: MEOSEAYZHVITJF-OUIFVKKZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 558.65, ALogP 2.53, HBA 8, HBD 4, PSA 159.1, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(C)no2)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: STDJONDOUCKJSO-OUIFVKKZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 598.68, ALogP 2.69, HBA 10, HBD 4, PSA 180.95, QED 0.2
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3Cl)cc2)cc1
InChIKey: QCRWGKKDPMVPSS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 364.88, ALogP 5.95, HBA 2, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ccccn3)cc2)cc1
InChIKey: JWPYMHAYISNKIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 330.43, ALogP 5.3, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): COc1ccc(I)cc1[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: LPQLYZKOKVZVSN-WDJPJFJCSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 642.51, ALogP 2.94, HBA 7, HBD 4, PSA 142.03, QED 0.23
Compound (SMILES): COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: COLCPJSXGNKCEG-CUNXSJBXSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 582.68, ALogP 3.2, HBA 9, HBD 3, PSA 160.72, QED 0.24
Compound (SMILES): NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O
InChIKey: IPTXSYCLIWBHBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human full length cytosolic carbonic anhydrase 3 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 304.39, ALogP -0.23, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): C[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1
InChIKey: UZOOIPXOYYJULJ-BLIZRMSTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human estrogen receptor beta
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): Oc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: UMUYUDSQRKTBKA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.32, ALogP 3.46, HBA 5, HBD 1, PSA 71.79, QED 0.61
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCNC(=O)CS)cc1
InChIKey: BTMXKFKUNIPMAH-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 309.44, ALogP 1.31, HBA 4, HBD 3, PSA 61.44, QED 0.5
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccco2)o1
InChIKey: FKFVIVTXKDACMG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 324.38, ALogP 4.71, HBA 5, HBD 0, PSA 69.13, QED 0.42
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccc(C#N)cc2)c2cncn2C)ccc1C#N
InChIKey: LNNBTFQWNBDZFR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.5, ALogP 5.45, HBA 5, HBD 0, PSA 74.63, QED 0.42
Compound (SMILES): COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: KOWMJRJXZMEZLD-HCIHMXRSSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated for 10 mins prior to substrate addition measured after 10 mins by colorimetry
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 418.44, ALogP 3.21, HBA 8, HBD 2, PSA 95.84, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: OXAVBPLKPVSWSQ-WRWGMCAJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory constant against neuraminidase of Influenza B virus B/Memphis strain
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 300.36, ALogP 0.14, HBA 5, HBD 3, PSA 104.73, QED 0.6
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCc2cccc(F)c2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: JGQUEDHUYFPAJX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 596.59, ALogP 7.3, HBA 7, HBD 1, PSA 99.55, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VLVCWODDMDGANW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 247.32, ALogP 2.8, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Concentration for 50% inhibition of human melanocortin-3 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): COC(=O)C1CC=CCC1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: NQMORFTYVLNGOV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 418.5, ALogP 4.08, HBA 6, HBD 2, PSA 104.11, QED 0.52
Compound (SMILES): C/C=C/c1ccc(O)c(-c2cc(/C=C/C)ccc2O)c1
InChIKey: VLRNWUFGTCSJDO-GGWOSOGESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from recombinant human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 4.83, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: UGLIOSUKEZPTCF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.31, ALogP 2.07, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1
InChIKey: NGJLOFCOEOHFKQ-YVMONPNESA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 273.24, ALogP 3.03, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CN1C(=O)C2C=CC1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@H]21
InChIKey: AWUASRQQAQTHGV-ULNHQPMUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of mutant T877A Androgen receptor in human LNCaP cells
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 377.36, ALogP 1.88, HBA 5, HBD 0, PSA 100.83, QED 0.34
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1O
InChIKey: TZZSQUATPYDROZ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 178.15, ALogP -0.07, HBA 4, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: LKOJGSWUMISDOF-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition of OATP2B1 mediated DBF uptake using DBF as fluorescent substrate incubated for 2 mins by BCA assay
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1[nH]c2sccc2c(=O)n1O
InChIKey: NNWNTVVLCCOLEQ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 184.18, ALogP -0.01, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): Cc1csc2[nH]c(=O)n(O)c(=O)c12
InChIKey: VCPLNXWOFQOPTD-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 198.2, ALogP 0.3, HBA 5, HBD 2, PSA 75.09, QED 0.6
Compound (SMILES): N=C(N)NOCCC(N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 176.18, ALogP -1.8, HBA 4, HBD 5, PSA 134.45, QED 0.15
Compound (SMILES): O=C1[C@@H]2C3C=CC([C@H]4C[C@@H]34)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: MSWXRSMMCUDHBP-KUAIZNHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of mutant T877A Androgen receptor in human LNCaP cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 333.31, ALogP 3.26, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): Cc1ccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)cc1
InChIKey: FFGCIABZEPVWCP-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 258.23, ALogP 1.5, HBA 5, HBD 2, PSA 88.23, QED 0.65
Compound (SMILES): Cc1cc(N2C(=O)[C@@H]3C4C=CC([C@H](O)[C@@H]4O)[C@@H]3C2=O)ccc1Br
InChIKey: ISJHWYSOCHFPDL-QKLSTMGWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor in human MDA-453 cells
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 378.22, ALogP 1.4, HBA 4, HBD 2, PSA 77.84, QED 0.57
Compound (SMILES): O=c1c2ccsc2n(Cc2ccccc2)c(=O)n1O
InChIKey: YGSHEPGNPDRIPY-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 80400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 274.3, ALogP 1.51, HBA 6, HBD 1, PSA 64.23, QED 0.72
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: KEOHVBVLJVUNLS-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of mutant T877A Androgen receptor in human LNCaP cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 308.16, ALogP 3.3, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccnc3)nc12
InChIKey: ACLJKEBNZAPJKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Displacement of tracer from PKN1 (unknown origin) by TR-FRET assay
Measurement: Ki = 32540 nM (pChEMBL 4.489999771118164)
Descriptors: MW 238.25, ALogP 1.72, HBA 3, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)sc2c(=O)n1O
InChIKey: AUGRTFPCHUPOTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): O=C1[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: QCKPIKBKCZBMEY-SUBVLCJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of mutant T877A Androgen receptor in human LNCaP cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 321.3, ALogP 3.41, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=c1[nH]c2c(-c3ccccc3)csc2c(=O)n1O
InChIKey: ZFJVGRVFNSWCRQ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibitory concentration against the Flap endonuclease-1
Measurement: IC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): O=C1[C@@H]2C3CCCC(CC3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: KZFJZNKZNIRSKS-JSHBZLHNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of mutant T877A Androgen receptor in human LNCaP cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 337.34, ALogP 4.02, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): COc1cc(C[C@H](OC)C(=O)O)ccc1OCCCOc1ccc(Oc2ccccc2)cc1
InChIKey: IUORCUOWVWRBDQ-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean effective concentration against human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2152 nM (pChEMBL 5.670000076293945)
Descriptors: MW 452.5, ALogP 4.98, HBA 6, HBD 1, PSA 83.45, QED 0.37
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)c(Cl)c1)C(=O)O
InChIKey: XCVUGMYZFJHTQE-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean effective concentration against human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2713 nM (pChEMBL 5.570000171661377)
Descriptors: MW 468.93, ALogP 5.06, HBA 5, HBD 1, PSA 82.06, QED 0.3
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: CFJFKSKRLAYDHM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean effective concentration against human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.48, ALogP 4.84, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): CO[C@@H](Cc1ccc(C#CCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: PXPYSVWYMMGIEN-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean effective concentration against human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 416.47, ALogP 4.94, HBA 4, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccccc1)NO
InChIKey: XCELUDLGZVVNON-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by Nanosyn (Table 1A) with an established fluorescence assay.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 250.3, ALogP 2.08, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: OKJHGOPITGTTIM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean effective concentration against human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2816 nM (pChEMBL 5.550000190734863)
Descriptors: MW 422.48, ALogP 4.97, HBA 5, HBD 1, PSA 74.22, QED 0.42
Compound (SMILES): CO[C@@H](Cc1ccc(C#CCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: KNNHPJKYTMZLEP-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean effective concentration against human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2622 nM (pChEMBL 5.579999923706055)
Descriptors: MW 430.5, ALogP 5.33, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O
InChIKey: ONPSUOOPYWPISK-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean effective concentration against human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 434.49, ALogP 4.41, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: QTVFGQWILVTOFS-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor delta
Measurement: IC50 = 1569 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.5, ALogP 5.36, HBA 5, HBD 1, PSA 74.22, QED 0.36
Compound (SMILES): CC(C)C1=NCCc2ccc([C@H]3CC3c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: APXAIXPMIFECKD-OZAIVSQSSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 381.52, ALogP 5.4, HBA 2, HBD 2, PSA 62.23, QED 0.46
Compound (SMILES): CN1CCc2ccc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)cc2C1C1CCCCC1
InChIKey: XVWWDCXPGPSOQP-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 437.63, ALogP 6.5, HBA 2, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): Cc1cccc(C#Cc2cccc(C#N)c2)n1
InChIKey: FKODYULBKPINFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 218.26, ALogP 2.66, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(Br)c2c1
InChIKey: CVKDCLNWMMYRKW-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 368.23, ALogP 4.14, HBA 2, HBD 3, PSA 78.97, QED 0.48
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: RTPDDFLFZXREMW-BQYQJAHWSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 365.44, ALogP 4.83, HBA 4, HBD 3, PSA 87.68, QED 0.27
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(Br)c2c1
InChIKey: QHYGSRQJBXWIGI-VOTSOKGWSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 351.25, ALogP 5.06, HBA 1, HBD 2, PSA 49.87, QED 0.39
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccc4c(c3)C(c3ccccc3)=NCC4)ccc2c1
InChIKey: ALVYBVAQSFMTGH-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 415.54, ALogP 5.79, HBA 2, HBD 2, PSA 62.23, QED 0.32