lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(CNC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: XZKKETDVVOCNFX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 475.34, ALogP 5.12, HBA 3, HBD 2, PSA 47.61, QED 0.63
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1
InChIKey: JXDCHRWQOSUZPA-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 383.86, ALogP 4.92, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1ccncc1)CCC2
InChIKey: ALKBRINRCIWZDA-GXDHUFHOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 281.36, ALogP 3.98, HBA 3, HBD 0, PSA 31.35, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1ccncc1)CC2
InChIKey: JRWJGUYEZHCVMC-RVDMUPIBSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 221.3, ALogP 3.88, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(C(CNCCc2cc(Cl)cc(Cl)c2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: LBQJLYPJBGFFKQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 528.49, ALogP 6.84, HBA 3, HBD 1, PSA 18.51, QED 0.38
Compound (SMILES): Cc1cc(C)cc(CCNCC(c2ccc(-c3ccccc3)cc2)N2CCN(C3CCCCC3)CC2)c1
InChIKey: JYXNBOOVPKYADN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 495.76, ALogP 6.79, HBA 3, HBD 1, PSA 18.51, QED 0.33
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(N)=O)cc2)c1-c1ccccc1
InChIKey: IKIYPHVVFQMLSC-XNTDXEJSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.47, ALogP 5.46, HBA 4, HBD 2, PSA 85.44, QED 0.41
Compound (SMILES): CC(C)Oc1cc(OCCc2cccnc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: FEQMDFMPPPXPCM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 421.45, ALogP 3.84, HBA 6, HBD 2, PSA 110.64, QED 0.54
Compound (SMILES): CC1CN(CCCc2ccccc2)C2CC(NC(=O)CCCN(C)C)CC1(c1cccc(O)c1)C2
InChIKey: ZSTFXESXNAUVHS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 477.69, ALogP 4.59, HBA 4, HBD 2, PSA 55.81, QED 0.53
Compound (SMILES): CC(=O)N1c2ccc(NS(=O)(=O)Cc3ccccc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: IATHBRQJVABHAM-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.62, ALogP 5.47, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): O=C1CCCc2ccccc21
InChIKey: XHLHPRDBBAGVEG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 146.19, ALogP 2.21, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): Brc1ccc(Br)cc1
InChIKey: SWJPEBQEEAHIGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 235.91, ALogP 3.21, HBA 0, HBD 0, PSA 0, QED 0.65
Compound (SMILES): COc1ccc(/C=C(/C)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: CYLFBQKFCNZRCS-WQLSENKSSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 330.38, ALogP 3.99, HBA 5, HBD 1, PSA 57.15, QED 0.81
Compound (SMILES): O=C(NCc1ccccc1)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIKey: OUGLSSSOZLDMLE-XHPQRKPJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.42, ALogP 6.33, HBA 3, HBD 2, PSA 67.43, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)NCC(c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: TTWYZLSGGMOKDN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 420.6, ALogP 4.81, HBA 3, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(C(CNCCc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: BRYYHLGRUGDGBG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 459.6, ALogP 5.53, HBA 3, HBD 1, PSA 18.51, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: JDBMPPMGBKTVTF-ZOYCTIMTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Dissociation constant for the interaction with the GST-N-SH2 domain of SHP-1
Measurement: Kd = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1018.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: NQFVLPIIUQLYKE-GJWSKJNDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Concentration required to stimulate SHP-1 enzymatic activity by 50%
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 1034.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: UACTXOVDZOOBTF-CDKUOFBKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Dissociation constant for the interaction with the GST-N-SH2 domain of SHP-1
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1052.11
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@](C)(O)[C@@H]1O
InChIKey: MLUKUGWIZSNCTC-WTVLQJKYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 524.32, ALogP 0.8, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): CCN(CC)CCNc1nccc(OCc2ccc(Cl)cc2Cl)n1
InChIKey: SDTAZXZEGBFDBP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.3, ALogP 4.12, HBA 5, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): COc1ccc(CCNCC(c2ccc(C(C)(C)C)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: FDSAKRKDLPNMLT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 477.74, ALogP 5.82, HBA 4, HBD 1, PSA 27.74, QED 0.46
Compound (SMILES): COc1ccccc1C(CNC(=O)Nc1cc(Cl)cc(Cl)c1)N1CCN(C2CCCCC2)CC1
InChIKey: IWLOGSSUYJFLKZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 505.49, ALogP 5.82, HBA 4, HBD 2, PSA 56.84, QED 0.5
Compound (SMILES): OCc1cccc(Nc2ncc(-c3ccccc3)o2)c1
InChIKey: WTSNQZLKTLSHSD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 266.3, ALogP 3.58, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Clc1ccc2c(c1)CC/C2=C/c1cccnc1
InChIKey: GQENGHZHJWXFLG-WQLSENKSSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 241.72, ALogP 4.22, HBA 1, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): COc1ccc(C(CNCCc2cc(Cl)cc(Cl)c2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: IVBOWJNCCCSGMB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 490.52, ALogP 5.83, HBA 4, HBD 1, PSA 27.74, QED 0.45
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccccc2F)s1)NC(=O)c1ccccc1
InChIKey: RXCJGOHYKJHOOG-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 367.4, ALogP 4.41, HBA 3, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)NCC(c1ccc(C(F)(F)F)cc1)N1CCN(C)CC1
InChIKey: ZEKFQPATDFGTGI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 436.48, ALogP 3.82, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): N#Cc1ccc(OC2CCNCC2)cc1
InChIKey: DRIREFRFHFBPIN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 202.26, ALogP 1.69, HBA 3, HBD 1, PSA 45.05, QED 0.79
Compound (SMILES): CN1CCC(Oc2ccc(C#N)cc2)CC1
InChIKey: WJSCWKSMRWKRDF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 216.28, ALogP 2.03, HBA 3, HBD 0, PSA 36.26, QED 0.76
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccc3n2CCC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: XKWVLGMVINJGLP-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of [3H]PGD-2 binding to human chemoattractant receptor-homologous molecule expressed on Th2 cells (CRTH2)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 430.5, ALogP 3.43, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MQSINFNDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]SCH-23390 binding to human Dopamine receptor D1
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC(C)CN1CCC(Oc2ccc(C#N)cc2)CC1
InChIKey: VIRFAIUTUMIHHI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 258.37, ALogP 3.06, HBA 3, HBD 0, PSA 36.26, QED 0.83
Compound (SMILES): N#Cc1ccc(OC2CCN(C3CCCC3)CC2)cc1
InChIKey: PUPOKDBSYAOHTK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 270.38, ALogP 3.34, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): CCC(C)[C@@H](NC(=O)C(CCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AYYBQHHLUZTICC-PQLGAJHCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 968.25, ALogP 5.48, HBA 8, HBD 8, PSA 268.98, QED 0.03
Compound (SMILES): CCC(C)[C@@H](NC(=O)C(Cc1ccc(F)c(F)c1)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FGIBQNKIPUWNMX-RQSVGBKSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 990.2, ALogP 5.37, HBA 8, HBD 8, PSA 268.98, QED 0.04
Compound (SMILES): CCCCC(NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)CC
InChIKey: ALTDXMYESHNRHZ-OHPUKFEYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 920.21, ALogP 5.04, HBA 8, HBD 8, PSA 268.98, QED 0.04
Compound (SMILES): CCC(C)[C@@H](NC(=O)C(NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZMFHNCVDMWBAAD-XQEDHEKISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 940.2, ALogP 5.22, HBA 8, HBD 8, PSA 268.98, QED 0.04
Compound (SMILES): CC/C(=C/c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: PLSALUSSHGAGQA-ZROIWOOFSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 344.41, ALogP 4.38, HBA 5, HBD 1, PSA 57.15, QED 0.76
Compound (SMILES): CCCc1cnc(N2C[C@H](S)CC2CNCc2cc(F)ccc2F)nc1
InChIKey: TZPQMHFSXQOAEF-ZYMOGRSISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against human ECE-1 by RIA
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 378.49, ALogP 3.37, HBA 5, HBD 2, PSA 41.05, QED 0.73
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccsc4)c3)o2)c1
InChIKey: GJIVVHLMOZQKEB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.55, ALogP 5.62, HBA 7, HBD 1, PSA 81.43, QED 0.4
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: FZQBZRYTXUBBLO-AXYPVASZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Inhibitory activity at Adenosine A1 receptor by inhibition of [3H]CHA binding to bovine brain cortical membranes.
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.29, ALogP 1.04, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(C(=O)Nc2ccsc2C(=O)OC)cc1
InChIKey: IQVZAWIJWFMJLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 444.49, ALogP 3.89, HBA 8, HBD 2, PSA 110.8, QED 0.56
Compound (SMILES): C(=C1c2ccccc2-c2ccccc21)c1ccncc1
InChIKey: YVNXZDHQCSSQMR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 4.65, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): COc1ccccc1CCNCC(c1ccccc1OC)N1CCN(c2ccccc2)CC1
InChIKey: JCIUJUGOJXTHOV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.61, ALogP 4.4, HBA 5, HBD 1, PSA 36.97, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)NCC(c2ccccc2OC)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: BHODTMHSZWBBFD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 466.63, ALogP 4.52, HBA 5, HBD 2, PSA 66.07, QED 0.6
Compound (SMILES): COc1ccc(CCNCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: JDANRXAKCVSJHD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 489.63, ALogP 5.54, HBA 4, HBD 1, PSA 27.74, QED 0.47
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)Nc2cc(Cl)cc(Cl)c2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: ZOHITTAFJLGDNH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 518.53, ALogP 5.87, HBA 4, HBD 2, PSA 50.85, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(C#N)cc3)o2)c1
InChIKey: JABBQOPTTSFZHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 383.43, ALogP 3.76, HBA 7, HBD 1, PSA 105.22, QED 0.69
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(C(N)=O)cc3)o2)c1
InChIKey: QYKZROZZKQVCOO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.44, ALogP 2.99, HBA 7, HBD 2, PSA 124.52, QED 0.62
Compound (SMILES): CN(C)c1ccc(CCNCC(c2ccc(C(C)(C)C)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: VKFKASXHWNMPCH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 490.78, ALogP 5.87, HBA 4, HBD 1, PSA 21.75, QED 0.44
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CNc3ccccn3)cc2)CC1
InChIKey: OIJINGDIJFHURL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 325.46, ALogP 3.95, HBA 4, HBD 1, PSA 37.39, QED 0.87
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCN(C)CC3)cc2)CC1
InChIKey: VECSKFSGEBXSKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 331.5, ALogP 2.69, HBA 4, HBD 0, PSA 18.95, QED 0.83
Compound (SMILES): CC(O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LKNINRAARBJQFY-BLXXDYQBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease; (competitive inhibitor)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 794.99, ALogP 2.7, HBA 8, HBD 8, PSA 260.11, QED 0.05
Compound (SMILES): Cc1nnnn1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: QLTHBTHVYYXPHB-VMODYCNZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.64, ALogP 4.74, HBA 6, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: WRVDUHKCIPYGNZ-SXNYVGIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 487, ALogP 4.81, HBA 5, HBD 2, PSA 65.82, QED 0.56
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2ccc(OCCN(C)C)cc2)c1-c1ccccc1
InChIKey: BLSILHCLJLDFDG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.53, ALogP 5.9, HBA 5, HBD 1, PSA 54.82, QED 0.38
Compound (SMILES): CC1CN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C
InChIKey: XCYNCNLEMXFZEX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.57, ALogP 4.68, HBA 4, HBD 1, PSA 29.95, QED 0.68
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1cccc2cnccc12
InChIKey: RNIVQRPDPOQWHP-GXDHUFHOSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 275.33, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1cccc2cnccc12
InChIKey: RNIVQRPDPOQWHP-UVTDQMKNSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 275.33, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Cc1cc(C)cc(NC(=O)NCC(CC(C)C)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: LWHIDSSHJAZUCB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 477.48, ALogP 5.97, HBA 3, HBD 2, PSA 47.61, QED 0.52
Compound (SMILES): Cc1ccccc1-c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)o1
InChIKey: CTLDCFURCCWYMH-AQTBWJFISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 347.37, ALogP 4.11, HBA 3, HBD 2, PSA 79.54, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(CCNCC(c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: FSYTXZOPGGGBCA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 459.6, ALogP 5.53, HBA 3, HBD 1, PSA 18.51, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(-c3ccccc3)o2)cc1
InChIKey: OKFOIEMZTIOWQH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.35, ALogP 2.73, HBA 5, HBD 2, PSA 98.22, QED 0.77
Compound (SMILES): c1ccc(Oc2ccc(Nc3ncc(-c4ccccc4)o3)cc2)cc1
InChIKey: MKASXHWBPFPYNF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 5.88, HBA 4, HBD 1, PSA 47.29, QED 0.5
Compound (SMILES): CN(C)c1ccc(CCNCC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: BAQQNRHJCRAASN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 428.62, ALogP 4.45, HBA 4, HBD 1, PSA 21.75, QED 0.51
Compound (SMILES): COc1ccc(C(CNC(=O)Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: DSEDFCDPZCTTHR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.56, ALogP 3.92, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C(CNC(=O)Cc2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: MBGWRHXILCGPCT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 529.69, ALogP 6.35, HBA 3, HBD 1, PSA 35.58, QED 0.45
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ROOPIYUBEIWTAP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 613.76, ALogP 6.97, HBA 7, HBD 2, PSA 114.91, QED 0.16
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-SHZHJNINSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2A adrenergic receptor
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)C(C2)[C@]1(O)CC1c2ccccc2NC1C3
InChIKey: NJDLDZREEYFEDV-MVFZBASOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.56, ALogP 3.78, HBA 5, HBD 3, PSA 64.96, QED 0.69
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)N(C)C)cc2)c1-c1ccccc1
InChIKey: YABZUMJRVRJHHV-SFQUDFHCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 438.53, ALogP 6.06, HBA 4, HBD 1, PSA 62.66, QED 0.37
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2C(=O)/C(=C\c2ccccc2)C[C@@]3(O)C1C5
InChIKey: AGJZWNFWABFJAS-LGAOYVCXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 443.54, ALogP 3.69, HBA 5, HBD 1, PSA 59, QED 0.58
Compound (SMILES): CC(=O)N1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: XYOCGNMPEQKUES-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 454.66, ALogP 7.44, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O
InChIKey: FOSVMOOLLRITGF-LZYBPNLTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immuno deficiency virus-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.32, ALogP 1.77, HBA 5, HBD 3, PSA 99.6, QED 0.58
Compound (SMILES): CCOC(=O)C(=O)NCc1ccc(/C=C2/N=C(C)C(C(=O)OCC)=C2O)o1
InChIKey: BHWRBVJOQKBGEP-MDWZMJQESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 376.37, ALogP 1.65, HBA 8, HBD 2, PSA 127.43, QED 0.57
Compound (SMILES): O=C(O)c1cccc(Oc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)c1
InChIKey: YRYPYMNMXARWCM-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 377.35, ALogP 4.13, HBA 4, HBD 3, PSA 112.93, QED 0.6
Compound (SMILES): O=C(NCC(c1ccc(C(F)(F)F)cc1)N1CCN(C2CCCCC2)CC1)Nc1ccc(C(F)(F)F)cc1
InChIKey: FDCXFDPTGGDPPT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 542.57, ALogP 6.54, HBA 3, HBD 2, PSA 47.61, QED 0.41
Compound (SMILES): O=C(NCC(c1ccccc1)N1CCN(C2CCCCC2)CC1)Nc1ccc(F)cc1
InChIKey: RRUKXLMFIFTNGF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.56, ALogP 4.64, HBA 3, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccc4)c3)o2)c1
InChIKey: PKUDAUZYOFHVDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.52, ALogP 5.55, HBA 6, HBD 1, PSA 81.43, QED 0.41
Compound (SMILES): C(=C1\CCc2ccccc21)\c1cccnc1
InChIKey: WDSJJUYCBHIJRT-GXDHUFHOSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 207.28, ALogP 3.57, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): C(=C1/CCc2ccccc21)\c1cccnc1
InChIKey: WDSJJUYCBHIJRT-UVTDQMKNSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 207.28, ALogP 3.57, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(OC)cc4)c(O)c3)cc2O)cc1
InChIKey: VMJLEGWNOZYHPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immuno deficiency virus-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.54, ALogP 5.21, HBA 6, HBD 4, PSA 117.12, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(C(CNCCc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: BRLXSTZIVYPJNE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 447.71, ALogP 5.81, HBA 3, HBD 1, PSA 18.51, QED 0.52
Compound (SMILES): O=C(NCC(c1ccccc1)N1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1
InChIKey: AYHZXPXNRGUEPG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 418.52, ALogP 4.51, HBA 3, HBD 2, PSA 47.61, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CC/C2=C/c1cncs1
InChIKey: YBVSJXCRZPLUNH-XFFZJAGNSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 243.33, ALogP 3.64, HBA 3, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1cncnc1
InChIKey: LEJPKWXGQFBXRX-VZUCSPMQSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 226.25, ALogP 3.1, HBA 2, HBD 0, PSA 25.78, QED 0.75
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@H]3C1C5
InChIKey: PFCJBVJVJPUGBT-NOKXBWIOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 430.94, ALogP 4.91, HBA 4, HBD 1, PSA 45.59, QED 0.6
Compound (SMILES): CC(=O)N1c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: GOZACAOMDPYIPZ-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 475.63, ALogP 7.77, HBA 2, HBD 0, PSA 29.54, QED 0.29
Compound (SMILES): CCN1CCC(Oc2ccc(C#N)cc2)CC1
InChIKey: GMOLTMQPRXKNRT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 230.31, ALogP 2.42, HBA 3, HBD 0, PSA 36.26, QED 0.8
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)CC1
InChIKey: QZVUVDIPJNQXBD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 407.6, ALogP 4.26, HBA 4, HBD 0, PSA 18.95, QED 0.68
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@H]4C(C2)N(CC2CC2)CCC314
InChIKey: GSOFQIRSCHLMHR-DCMSDQTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 471, ALogP 5.69, HBA 4, HBD 1, PSA 45.59, QED 0.53
Compound (SMILES): CC1CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: YSOGVALWKIZBQN-BZDBOOMWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 355.43, ALogP 1.77, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): Nc1[nH]cc[n+]1Cc1nc(O)nc(O)c1Cl
InChIKey: BUGFMISUFJLVFI-UHFFFAOYSA-O
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibitory concentration against thymidine phosphorylase of Escherichia coli
Measurement: IC50 <= 20.6 nM (pChEMBL 7.685999870300293)
Descriptors: MW 242.65, ALogP -0.21, HBA 5, HBD 4, PSA 111.93, QED 0.54
Compound (SMILES): Oc1noc(C2CCNCC2)c1-c1ccc2ccccc2c1
InChIKey: PWDALQSYHZMANN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 294.35, ALogP 3.67, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(C(CNCCc2cc(Cl)cc(Cl)c2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: UOJQOOAVWIGUTE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 516.6, ALogP 7.11, HBA 3, HBD 1, PSA 18.51, QED 0.38
Compound (SMILES): COc1ccc(C(CNCCc2ccc(C)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: JAXMSMJZMJEPQW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 429.61, ALogP 4.7, HBA 4, HBD 1, PSA 27.74, QED 0.5
Compound (SMILES): O=C(O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1
InChIKey: VOHDOXUHCCVGJN-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 377.35, ALogP 4.13, HBA 4, HBD 3, PSA 112.93, QED 0.6
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4cccnc4)c3)o2)c1
InChIKey: BKGWUUYFDIOKHW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 435.51, ALogP 4.95, HBA 7, HBD 1, PSA 94.32, QED 0.44
Compound (SMILES): COc1ccc(C(CNCCc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: LSYZYRQQVQHRFA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 421.63, ALogP 4.52, HBA 4, HBD 1, PSA 27.74, QED 0.6
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: APYXVQQEUSUKFU-HAAQRSIOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Concentration required to stimulate SHP-1 enzymatic activity by 50%
Measurement: EC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 1066.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(O)c1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: VJTODLKBMXPXNU-CDYJNOTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Dissociation constant for the interaction with the GST-N-SH2 domain of SHP-1
Measurement: Kd = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1050.07
Compound (SMILES): C(=C1\CCCc2ccccc21)\c1cccnc1
InChIKey: GCIGECZMYPPCHH-RVDMUPIBSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 221.3, ALogP 3.96, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CC1C/C(=C/c2cccnc2)c2ccccc21
InChIKey: KMRIBBKLCIMDTB-UVTDQMKNSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 221.3, ALogP 4.13, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): C(=C1\CC(c2ccccc2)c2ccccc21)\c1cccnc1
InChIKey: ADQBWRCDKUIPFI-QGOAFFKASA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 283.37, ALogP 5.16, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): COc1ccc(C(CNCCc2ccc(C)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: ZZMPTQZANQVWEF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 435.66, ALogP 4.83, HBA 4, HBD 1, PSA 27.74, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)NCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: VGXGGSFQUCVCSE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 504.6, ALogP 5.53, HBA 4, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1ccncc1)CC2
InChIKey: VFFWGGPPTWJBON-GXDHUFHOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccncc1)CC2
InChIKey: VFFWGGPPTWJBON-UVTDQMKNSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1cc(C2CC2)[nH]n1
InChIKey: RHUYPYMXHNDYSC-VIZOYTHASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immuno deficiency virus-1 integrase
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 286.29, ALogP 1.46, HBA 5, HBD 4, PSA 110.6, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)c(C(=O)O)c2)cc1C(=O)O)c1cccc([N+](=O)[O-])c1
InChIKey: HVFKDKMTOCUTNO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 584.5, ALogP 4.99, HBA 8, HBD 4, PSA 219.08, QED 0.14
Compound (SMILES): CC(CN(C)C)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: IODANOYNIPFWFE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (Aur1)
Measurement: IC50 = 3229 nM (pChEMBL 5.489999771118164)
Descriptors: MW 374.83, ALogP 2.97, HBA 6, HBD 2, PSA 103.17, QED 0.81
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cc[nH]c45)CC3)cccc2n1
InChIKey: XIBTUZZUCSZXOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.53, ALogP 4.22, HBA 4, HBD 1, PSA 44.39, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)C1OC1C(=O)O)C(=O)NCCCCNC(=N)N
InChIKey: LTLYEAJONXGNFG-WHXUTIOJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.41, ALogP -1.25, HBA 5, HBD 6, PSA 169.93, QED 0.12
Compound (SMILES): C[C@@H](c1ccc(N2CCCCC2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SXHUEMOMKRTETQ-JSWFFFCJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against Dipeptidyl Peptidase II (quiescent cell proline dipeptidase) was determined
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.45, ALogP 2.68, HBA 3, HBD 1, PSA 49.57, QED 0.92