lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(=O)c1ccc(Cl)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: LDNUDNVKCRWGIH-YQAGWJQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.1, ALogP 5.7, HBA 3, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): CCN(C(=O)c1ccc(Cl)c(Cl)c1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: JRDUTWSFVKMJDC-OHMHCFLMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 530.54, ALogP 6.36, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2COCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HKLGBIAIHDSNGD-OKYOBFRVSA-N
Target: Integrin alpha-V/alpha-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Displacement of [125I]echistatin from integrin alphaVbeta5 receptor in human placenta by microplate scintillation counter
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 588.62, ALogP -3.22, HBA 8, HBD 8, PSA 245.14, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2COCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HKLGBIAIHDSNGD-INDMIFKZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I] echistatin from alphaVbeta3 integrin isolated from human placenta after 3 hrs by liquid scintillation counter
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 588.62, ALogP -3.22, HBA 8, HBD 8, PSA 245.14, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)N[C@@H]2CCC[C@@H]3CC[C@@H](C1=O)N3C2=O
InChIKey: MYSBVCKSODARFZ-SEBNEYGDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from integrin alphaVbeta3 receptor in human placenta by microplate scintillation counter
Measurement: IC50 = 5.64 nM (pChEMBL 8.25)
Descriptors: MW 479.54, ALogP -2.22, HBA 7, HBD 7, PSA 206.81, QED 0.12
Compound (SMILES): CC(Sc1nc2ccccc2c(=O)n1N)C(=O)O
InChIKey: YUKFGRIPFDJCKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as inhibition of PGE2 production by radioimmunoassay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 265.29, ALogP 0.68, HBA 6, HBD 2, PSA 98.21, QED 0.48
Compound (SMILES): CS(=O)(=O)Nn1c(Sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2sc(-c3ccccc3)cc2c1=O
InChIKey: RGNYCPAQCVDFOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human whole blood assessed as inhibition of PGE2 production by radioimmunoassay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 519.54, ALogP 3.6, HBA 11, HBD 1, PSA 167.34, QED 0.22
Compound (SMILES): COc1ccc(CCC2CCC(CCN)O2)c2ccccc12
InChIKey: ZUIXQIJYPVGBQL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.68, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc2ccccc2c1CCC1CCC(CCN)O1
InChIKey: DSDLGRNFGNGRFT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.68, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): Oc1cc(O)c(Oc2cc(O)cc(O)c2Oc2cc(O)cc(O)c2-c2c(O)cc(O)cc2O)c(O)c1
InChIKey: DUSGAYNDQIKXHD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Competitive inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protease trans-cleavage activity expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME as substrate after 60 mins by Dixon plot analysis
Measurement: Ki = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 498.4, ALogP 3.99, HBA 12, HBD 10, PSA 220.76, QED 0.19
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc4oc5c(Oc6cc(O)cc(O)c6)c(O)cc(O)c5c4c2O3)c1
InChIKey: SLWPBUMYPRVYIJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Noncompetitive inhibition of human recombinant BACE1 after 60 mins by Dixon plot analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 602.46, ALogP 6.42, HBA 14, HBD 9, PSA 232.13, QED 0.11
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1.Cl
InChIKey: KSKLMPDBSYAVRO-WKRKBMNRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 349.39, ALogP 1.95, HBA 5, HBD 2, PSA 121.81, QED 0.62
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)C1CCC1
InChIKey: ZTUKRFQGSSQYMK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 384.44, ALogP 3.68, HBA 6, HBD 1, PSA 85.59, QED 0.57
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)C1CCCC1
InChIKey: MEFIGJKDYXXCBE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 398.47, ALogP 4.07, HBA 6, HBD 1, PSA 85.59, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)C1CCCCC1
InChIKey: CGTRHFUFLSTCIC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.5, ALogP 4.46, HBA 6, HBD 1, PSA 85.59, QED 0.52
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1cccs1
InChIKey: SNIUMEAFFOTCJB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.48, ALogP 4.25, HBA 7, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): CCCOc1ccc(CC(C)N)cc1
InChIKey: NVNUOGJMXPVHLF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 193.29, ALogP 2.37, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CCCCOc1ccc(CC(C)N)cc1
InChIKey: XYGSKZYABPNAKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 207.32, ALogP 2.76, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): CC(N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: ZDZASCUBDMUTSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 241.33, ALogP 3.16, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CSc1ccc(CC(C)NCc2ccccc2)cc1
InChIKey: QEQAMHYLSSHHKL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 271.43, ALogP 4.13, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CSc1ccc(CC(C)NCc2ccc(O)cc2)cc1
InChIKey: YKEZWIDKIJLAIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 287.43, ALogP 3.83, HBA 3, HBD 2, PSA 32.26, QED 0.79
Compound (SMILES): COc1ccc(CNC(C)Cc2ccc(SC)cc2)cc1
InChIKey: OVFUJYFUTXFFBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 301.45, ALogP 4.14, HBA 3, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CCCCOc1ccc(CNC(C)Cc2ccc(SC)cc2)cc1
InChIKey: ITKQKEKQFMGBAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondria
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.54, ALogP 5.31, HBA 3, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1CC(N(C)C2CCN(C(c3ccccc3)c3ccccc3)CC2)C1
InChIKey: TWQVTWWWNUSFSY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 468.65, ALogP 4.71, HBA 4, HBD 0, PSA 39.68, QED 0.53
Compound (SMILES): Cc1ccnc(C)c1C(=O)NCCN1CCCC(CC(c2ccccc2)c2ccccc2)C1
InChIKey: DLNFWGCPPFODIC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 441.62, ALogP 5.36, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cccc(OCCCN2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: WUWQLCINLBWEDJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 449.62, ALogP 3, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): O=C(CNC12CC3CC(CC(C3)C1)C2)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: CXYZIZWANAFWEK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.59, ALogP 3.28, HBA 5, HBD 2, PSA 62.83, QED 0.59
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)C(O)C12CC3CC(CC(C3)C1)C2
InChIKey: CQJKTTABBXYZAT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 428.57, ALogP 3.3, HBA 5, HBD 2, PSA 71.03, QED 0.62
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)C(O)CC12CC3CC(CC(C3)C1)C2
InChIKey: KOLANRYOTHLHJT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.6, ALogP 3.69, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): CCN(C(=O)c1ccc(OC)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: QSYUMABLKKWHMQ-WNWQKLGWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 491.68, ALogP 5.06, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): CCN(C(=O)c1ccccc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIKey: SJAHKAVMZZYMHY-ZUILJJEPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 461.65, ALogP 5.05, HBA 3, HBD 1, PSA 52.65, QED 0.57
Compound (SMILES): CC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: YUQVDSNVEXLLAE-UQTORGHUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 472.63, ALogP 4.92, HBA 4, HBD 2, PSA 70.13, QED 0.49
Compound (SMILES): CC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2[nH]ncc2-c2ccncc2)CC1
InChIKey: XFUXIQVTGGYUOZ-GHZUAHJPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 457.62, ALogP 5.09, HBA 4, HBD 2, PSA 73.91, QED 0.49
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(O)cc4O)cc2O3)c1
InChIKey: JLEVVQRBEATTCM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protease trans-cleavage activity expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME as substrate after 60 mins by FRET assay
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 496.38, ALogP 4.81, HBA 12, HBD 8, PSA 198.76, QED 0.17
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NCCCCCCNc3c4ccc(NC(=O)CCN5CCCC5)cc4nc4cc(NC(=O)CCN5CCCC5)ccc34)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: TWCBOAVRBRADEX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase assessed as unincorporated [alpha32P]dGTP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1031.36
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NCOCCOCNc3c4ccc(NC(=O)CCN5CCCC5)cc4nc4cc(NC(=O)CCN5CCCC5)ccc34)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: YMKPJOGAJGNBEX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase assessed as unincorporated [alpha32P]dGTP
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1035.31
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(NCNCCNCNc3c4ccc(NC(=O)CCN5CCCC5)cc4nc4cc(NC(=O)CCN5CCCC5)ccc34)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: ZQBMWVBIYHZZDU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase assessed as unincorporated [alpha32P]dGTP
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1033.34
Compound (SMILES): C/C=C/C(=O)C1=C(OC)OC(C)(/C=C/C=C/C(C)O)C1=O
InChIKey: SDJFAZYNJXZUJT-DVJWZOGQSA-N
Target: DNA polymerase iota (SINGLE PROTEIN), Mus musculus
UniProt: Q6R3M4
Assay: Inhibition of mouse DNA polymerase iota
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.33, ALogP 1.84, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccco1
InChIKey: VXGZBOSUACBNQN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.41, ALogP 3.78, HBA 7, HBD 1, PSA 98.73, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccoc1
InChIKey: OAYBQPUDGNXPCF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 396.41, ALogP 3.78, HBA 7, HBD 1, PSA 98.73, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1
InChIKey: FUZACTMZBNNVQU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 406.45, ALogP 4.19, HBA 6, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1F
InChIKey: HONMVHGQHMXSMV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.44, ALogP 4.33, HBA 6, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): CC(C)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIKey: ZSTCZWJCLIRCOJ-DGCLKSJQSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP1217 from human recombinant adrenergic beta2 receptor transfected in insect Sf9 cells by scintillation counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 261.32, ALogP 1.13, HBA 4, HBD 3, PSA 70.05, QED 0.76
Compound (SMILES): CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1
InChIKey: YJQZYXCXBBCEAQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP1217 from human recombinant adrenergic beta2 receptor transfected in insect Sf9 cells by scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 301.39, ALogP 2.74, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): CC1(C)C=C(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C(C)(C)N1O
InChIKey: IPMQURUKECHEMU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 376.46, ALogP 3.97, HBA 4, HBD 3, PSA 95.24, QED 0.64
Compound (SMILES): CC1(C)C(c2nc3c(C(N)=O)cccc3[nH]2)=C(c2cccc3c2oc2ccccc23)C(C)(C)N1O
InChIKey: GNHIBNRNGHOUND-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 466.54, ALogP 5.73, HBA 5, HBD 3, PSA 108.38, QED 0.31
Compound (SMILES): CC1(C)C=C(c2nc3c(C(N)=O)cccc3[nH]2)CC(C)(C)N1O
InChIKey: BLTUJDLUFKZXMV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 314.39, ALogP 2.7, HBA 4, HBD 3, PSA 95.24, QED 0.79
Compound (SMILES): CC1(C)C=C(COc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C(C)(C)N1O
InChIKey: BDVSYBJMNLHSLT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 406.49, ALogP 3.9, HBA 5, HBD 3, PSA 104.47, QED 0.56
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12
InChIKey: NLJRSLKTBHDLMH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of aldose reductase from calf lense by AR assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 343.29, ALogP 2.75, HBA 7, HBD 1, PSA 112.04, QED 0.42
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)C(O)CCC12CC3CC(CC(C3)C1)C2
InChIKey: INXJPZPEHSBOAH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.63, ALogP 4.08, HBA 5, HBD 2, PSA 71.03, QED 0.52
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: BKSXGLPREJKZQE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 426.56, ALogP 3.51, HBA 5, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: RAKAPPJABUBSGD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 440.58, ALogP 3.9, HBA 5, HBD 1, PSA 67.87, QED 0.47
Compound (SMILES): O=C(CCC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: RAIUCPDGFAULIL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 454.61, ALogP 4.29, HBA 5, HBD 1, PSA 67.87, QED 0.42
Compound (SMILES): CC(C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2nnc(CN(C)C)o2)CC1
InChIKey: DIAMDXFHMNROML-YSYXNDDBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 439.6, ALogP 3.75, HBA 6, HBD 1, PSA 74.5, QED 0.64
Compound (SMILES): Cc1nnc(C2CCN(C(C)C[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)o1
InChIKey: QLGQRXYOSUSUDN-MRNPHLECSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 1849 nM (pChEMBL 5.730000019073486)
Descriptors: MW 396.54, ALogP 3.99, HBA 5, HBD 1, PSA 71.26, QED 0.77
Compound (SMILES): Cc1noc(C2CCN(C(C)C[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)n1
InChIKey: OFVRZICHCGTOPE-MRNPHLECSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 396.54, ALogP 3.99, HBA 5, HBD 1, PSA 71.26, QED 0.77
Compound (SMILES): CC(C)c1noc(C2CCN(C(C)C[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)n1
InChIKey: YXWWRPHSVBRJJH-YSYXNDDBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 424.59, ALogP 4.81, HBA 5, HBD 1, PSA 71.26, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: JKAYRQZBXGXLAV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69481 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 551.58, ALogP 4.47, HBA 8, HBD 1, PSA 145.15, QED 0.18
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F
InChIKey: TUTZKAQTSPMEBI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 360.37, ALogP 3.91, HBA 7, HBD 0, PSA 66.61, QED 0.64
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1F
InChIKey: HINIWUOUWPPQNS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 358.39, ALogP 4.11, HBA 6, HBD 0, PSA 57.38, QED 0.64
Compound (SMILES): c1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1
InChIKey: VXZODNVXXLDPQR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 310.38, ALogP 3.96, HBA 5, HBD 0, PSA 48.15, QED 0.68
Compound (SMILES): Cn1cc(C(=O)NCCO)c(=O)c2ccccc21
InChIKey: AYQGEUWIHHLBQF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.27, ALogP 0.26, HBA 4, HBD 2, PSA 71.33, QED 0.82
Compound (SMILES): COC1=C(C(=O)CC(C)O)C(=O)C(C)(/C=C/C=C/C(C)O)O1
InChIKey: YZTKWXBVDPNYJD-KQQUZDAGSA-N
Target: DNA polymerase iota (SINGLE PROTEIN), Mus musculus
UniProt: Q6R3M4
Assay: Inhibition of mouse DNA polymerase iota
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 310.35, ALogP 1.04, HBA 6, HBD 2, PSA 93.06, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: HVUVBNCTBKJHHZ-ZZXKWVIFSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 314.25, ALogP 2.11, HBA 6, HBD 4, PSA 128.2, QED 0.32
Compound (SMILES): O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIKey: DJKGDNKYTKCJKD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 388.84, ALogP 3.23, HBA 2, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C1c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: ABKDQIYZBHXIDA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 649.91, ALogP 7.13, HBA 4, HBD 3, PSA 86.99, QED 0.16
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1cccc(F)c1
InChIKey: HFVIWSMKVPKJCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 424.44, ALogP 4.33, HBA 6, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1Cl
InChIKey: XCBXUFNLDPYNPT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.89, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1cccc(Cl)c1
InChIKey: DWSSDDOBIRRPOT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 440.89, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: NWKHVWULKLSQCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat brain cortex by liquid scintillation counting
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 440.89, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1OCC1=CC(C)(C)N(O)C1(C)C
InChIKey: KMDHEURVVIXQBU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 436.51, ALogP 3.9, HBA 6, HBD 3, PSA 113.7, QED 0.51
Compound (SMILES): CC1(C)c2cc(-c3nc4c(C(N)=O)cccc4[nH]3)sc2C(C)(C)N1O
InChIKey: TUMJTGVSYJJVBT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 356.45, ALogP 3.57, HBA 5, HBD 3, PSA 95.24, QED 0.65
Compound (SMILES): CN1C(C)(C)C=C(c2nc3c(C(N)=O)cccc3[nH]2)C1(C)C
InChIKey: SHKQHTCGOMUFMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 298.39, ALogP 2.55, HBA 3, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): CC(=O)N1C(C)(C)C=C(c2nc3c(C(N)=O)cccc3[nH]2)C1(C)C
InChIKey: GYVADBXURCXHMJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 326.4, ALogP 2.46, HBA 3, HBD 2, PSA 92.08, QED 0.89
Compound (SMILES): CON1C(C)(C)C=C(c2nc3c(C(N)=O)cccc3[nH]2)C1(C)C
InChIKey: QLYIILDISUKDKV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 314.39, ALogP 2.48, HBA 4, HBD 2, PSA 84.24, QED 0.91
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCNc2cc(C(F)(F)F)ccn2)c1Cl
InChIKey: PIGNPPHWGMQQRO-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 408.81, ALogP 4.44, HBA 6, HBD 2, PSA 75.62, QED 0.59
Compound (SMILES): Cc1nc(-c2ccccn2)nc(N2CCN(CCO)CC2)c1Cl
InChIKey: NLGYGVCRRXIJRR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.82, ALogP 1.61, HBA 6, HBD 1, PSA 65.38, QED 0.92
Compound (SMILES): Cc1cc(NCCc2ccccc2)nc(-c2ccccn2)n1
InChIKey: YGGMFDADXKMNSI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.37, ALogP 3.5, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)c(F)c1
InChIKey: UZURVUGOBZNVIY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.4, ALogP 3.85, HBA 5, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1nscc1NCc1ccncc1
InChIKey: KMQBYEYISLSNDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 368.42, ALogP 2.81, HBA 7, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccc(F)c(F)c1
InChIKey: UBHMADNCGMKZSP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.37, ALogP 5.3, HBA 4, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCCc1ccc2c(c1)OCO2
InChIKey: AXLWRBCJXLSOFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.43, ALogP 4.8, HBA 6, HBD 2, PSA 72.48, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCCc1ccc2c(c1)OCO2
InChIKey: XVWCYFYPAYBUQE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.33, ALogP 4.54, HBA 6, HBD 2, PSA 72.48, QED 0.58
Compound (SMILES): Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIKey: KPFQBHKMIRVBFO-OSPHWJPCSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.61, ALogP 5.43, HBA 4, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): CCCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: QVYCWEMVWQKRJH-OLILMLBXSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 595.69, ALogP 7.23, HBA 4, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CCCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(OC)cc3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: PFGYDXPDGSRGMN-RCRUUEGKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 589.73, ALogP 6.96, HBA 5, HBD 4, PSA 125.99, QED 0.19
Compound (SMILES): CCCc1cc(C)c(NC(=O)Nc2cc(-c3cccc(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: HUGDXVNYJFTTHO-PBBNMVCDSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 577.7, ALogP 7.09, HBA 4, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(-c2cccc(F)c2)ccc1C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIKey: BJQXMDVHQGMWFX-DFXYEROKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 589.71, ALogP 7.09, HBA 4, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CC(C)NCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: XPASHGDCAWWZDI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 551.56, ALogP 6.22, HBA 4, HBD 1, PSA 38.82, QED 0.36
Compound (SMILES): O=C1N(CCNC2CCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: SBLIYIIALWZVLS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 8.65 nM (pChEMBL 8.0600004196167)
Descriptors: MW 577.6, ALogP 6.76, HBA 4, HBD 1, PSA 38.82, QED 0.32
Compound (SMILES): O=C1N(CCNC2CCCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: PZRQTLDSILZECV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 591.63, ALogP 7.15, HBA 4, HBD 1, PSA 38.82, QED 0.3
Compound (SMILES): CN(C)CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: KTAGYIIOIMNXTN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 537.54, ALogP 5.79, HBA 4, HBD 0, PSA 30.03, QED 0.38
Compound (SMILES): COC1=CC(=O)C=C(C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)C1=O
InChIKey: XTCHHUSMSVQHIH-ZOIWCPRRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.48, ALogP 4.78, HBA 3, HBD 0, PSA 43.37, QED 0.55
Compound (SMILES): c1cnc(N2CCN(Cc3c[nH]c4ncccc34)CC2)nc1
InChIKey: AWKDBQYMZZKKJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 294.36, ALogP 1.68, HBA 5, HBD 1, PSA 60.94, QED 0.8
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2ccc(O)cc12
InChIKey: APPYUCGQEHIXTF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from NMDA NR2B receptor in Wistar rat cerebral cortex membrane
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.45, ALogP 4.01, HBA 3, HBD 2, PSA 56.33, QED 0.69
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)c1c[nH]c2ccccc12
InChIKey: GFPMJRSSACBKGL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 3.17, HBA 3, HBD 1, PSA 39.34, QED 0.73
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: FBGLPECKCFZJFU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in CHO/HEK293 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 522.73, ALogP 6.56, HBA 3, HBD 0, PSA 32.78, QED 0.28
Compound (SMILES): O=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1c[nH]c2ccc(O)cc12
InChIKey: LIBJAJAOUAVCKG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from NMDA NR2B receptor in Wistar rat cerebral cortex membrane
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 362.43, ALogP 3.54, HBA 3, HBD 2, PSA 73.4, QED 0.55
Compound (SMILES): CC1CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: OUNRAWGIKYOXGG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 8617 nM (pChEMBL 5.070000171661377)
Descriptors: MW 217.28, ALogP 1.59, HBA 4, HBD 1, PSA 57.7, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCn1cc(COC(=O)/C=C/c2ccccc2)nn1
InChIKey: KETMVSVVUMRVOJ-AMMQDNIMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5LOX expressed in HEK293 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.44, ALogP 2.7, HBA 9, HBD 2, PSA 123.77, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1cccc2oc(N3CCNCC3)nc12
InChIKey: NHHSRTALXZZTQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 361.4, ALogP 2.21, HBA 6, HBD 1, PSA 75.44, QED 0.72
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1cccc2oc(N3CCNCC3)nc12
InChIKey: MFSZLULDGKDJNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 377.85, ALogP 2.72, HBA 6, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2cccc3oc(N4CCNCC4)nc23)cc1
InChIKey: XUOKRGMHZQARTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 385.49, ALogP 3.19, HBA 6, HBD 1, PSA 75.44, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)c1cccc2oc(N3CCNCC3)nc12
InChIKey: ZTTWYNIORHZZGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 411.4, ALogP 3.09, HBA 6, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2nc(N3CCNCC3)oc2c1)c1cccc2ccccc12
InChIKey: XIXJSYHSMPCRSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 393.47, ALogP 3.22, HBA 6, HBD 1, PSA 75.44, QED 0.58
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1cccc2nc(N3CCNCC3)oc12
InChIKey: GRVAKKWCWJOKSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.47, ALogP 3.22, HBA 6, HBD 1, PSA 75.44, QED 0.58
Compound (SMILES): CN1CCN(c2nc3c(S(=O)(=O)c4cccc5ccccc45)cccc3o2)CC1
InChIKey: VRQZVFGHYLFLHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 407.5, ALogP 3.57, HBA 6, HBD 0, PSA 66.65, QED 0.52
Compound (SMILES): CC(C)CN1CCN(c2nc3c(S(=O)(=O)c4cccc5ccccc45)cccc3o2)CC1
InChIKey: PSKTXQVQPWLKEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 449.58, ALogP 4.59, HBA 6, HBD 0, PSA 66.65, QED 0.44
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1cccc2oc(N3CCN(CCCc4ccccc4)CC3)nc12
InChIKey: ZGRGKQLQMWTJIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 511.65, ALogP 5.57, HBA 6, HBD 0, PSA 66.65, QED 0.28
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1cccc2oc(N3CCN(C4CCC4)CC3)nc12
InChIKey: OQLBUNURUSUBQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 447.56, ALogP 4.49, HBA 6, HBD 0, PSA 66.65, QED 0.46
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccnc2ccccc12
InChIKey: HWVAQWDOCDRGQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.34, ALogP 5.32, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): CCCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: UOATWJCNZZYAKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.7, ALogP 6.12, HBA 5, HBD 1, PSA 63.99, QED 0.3
Compound (SMILES): CCCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)NC(C)(C)C
InChIKey: LEQZPZLQSCHFOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of C-terminal 6-His tagged human Chk1 by HTRF assay in presence of 0.1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.58, ALogP 4.95, HBA 5, HBD 1, PSA 63.99, QED 0.43