lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C/c1cccnc1
InChIKey: QWAFSKBCSGIDRF-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 286.17, ALogP 4.33, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: UKGNFGQNYLRGJL-WPFOTENUSA-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 453.6, ALogP 5.47, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: WVTKBKWTSCPRNU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): COc1cccc(-c2c(C#N)c(N)nc(SCCO)c2C#N)c1
InChIKey: BMXPJVHSWPNGIF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 326.38, ALogP 2.17, HBA 7, HBD 2, PSA 115.95, QED 0.81
Compound (SMILES): CCN1CCC(CCc2c[nH]cn2)CC1
InChIKey: QWJFDDXRCODOFF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 207.32, ALogP 2.07, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): COc1ccc2c(c1)CC/C2=C\c1cccnc1
InChIKey: HVRLSDXXVKSVBR-UKTHLTGXSA-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 = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCCO)c2C#N)cc1
InChIKey: LWIZMQXDGANRMC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 326.38, ALogP 2.17, HBA 7, HBD 2, PSA 115.95, QED 0.81
Compound (SMILES): CC(=O)c1cccc(NC(=O)NN2CCCCC2Cc2ccc(F)cc2)c1
InChIKey: SOEZEWJTMGDYDZ-UHFFFAOYSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 369.44, ALogP 4.16, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccccc1
InChIKey: YATXUBDWPZSLRT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 296.36, ALogP 2.16, HBA 6, HBD 2, PSA 106.72, QED 0.84
Compound (SMILES): CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C1CCCCC1
InChIKey: JRTPYDSQVTWARE-VDZZXDNDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 541.72, ALogP 2.18, HBA 7, HBD 4, PSA 155.8, QED 0.15
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccc(C(F)(F)F)c1
InChIKey: RVRYVGRACLJCOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.35, ALogP 3.18, HBA 6, HBD 2, PSA 106.72, QED 0.81
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-BGPJRJDNSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibitory concentration against human alpha-mannosidase
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): OC[C@@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-OMMKOOBNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS by cell-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CNCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)C(=O)c1nc2ccccc2s1
InChIKey: BBMSXOFCPWEDJA-SMIHKQSGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 535.71, ALogP 3.18, HBA 7, HBD 3, PSA 103.43, QED 0.23
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc(C(F)(F)F)cc1
InChIKey: KZMUMHSHQDFMSC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.35, ALogP 3.18, HBA 6, HBD 2, PSA 106.72, QED 0.81
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc2c(c1)OCO2
InChIKey: KQKVGJJOJHCKQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 340.36, ALogP 1.89, HBA 8, HBD 2, PSA 125.18, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: WWCDUCXBCODJGF-WRALFONMSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 423.58, ALogP 5.46, HBA 2, HBD 2, PSA 44.37, QED 0.65
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2[nH]1
InChIKey: DPKBODMBRLVNFI-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 532.65, ALogP 1.11, HBA 6, HBD 5, PSA 171.59, QED 0.1
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)O)cc2s1
InChIKey: XNPQCHOSZVJBHP-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 593.71, ALogP 1.54, HBA 8, HBD 5, PSA 193.1, QED 0.08
Compound (SMILES): CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)c1nc2ccccc2s1)C1CCC(N)CC1
InChIKey: DMDYYBQUPZKWGZ-JLKZEPNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 625.82, ALogP 3.02, HBA 8, HBD 3, PSA 151.56, QED 0.28
Compound (SMILES): Cc1cccc(C(C)(C)CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)C(=O)CCc2ccccc2)c1
InChIKey: URLAUDJYECFULL-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 626.83, ALogP 4.77, HBA 6, HBD 3, PSA 143.77, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nc2ccccc2s1
InChIKey: MDBXQFDKFPPSHT-VXKWHMMOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 613.77, ALogP 1.73, HBA 8, HBD 5, PSA 187.44, QED 0.08
Compound (SMILES): CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4
InChIKey: GHKISGDRQRSCII-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.37, ALogP 2.33, HBA 6, HBD 1, PSA 60.39, QED 0.78
Compound (SMILES): COc1ccc(C(CNC(=O)Nc2cc(Cl)cc(Cl)c2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: XYDCBDBLPIJGQD-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 505.49, ALogP 5.82, HBA 4, HBD 2, PSA 56.84, QED 0.5
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)Cc1ccccc1)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: YNISABCZVZTKQA-GPHUSYHNSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1068.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)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: BSSXGPFGEVOMLY-ZTYVOHGWSA-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1116.15
Compound (SMILES): CNC1(C(=O)N2CCC[C@H]2C(=O)NC(CCCN=C(N)N)C(=O)c2nc3ccccc3s2)CCCCC1
InChIKey: PGNYFNNGKFDODI-GGYWPGCISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 527.7, ALogP 1.93, HBA 7, HBD 4, PSA 155.8, QED 0.16
Compound (SMILES): Cc1cccc(-c2c(C#N)c(N)nc(SCCO)c2C#N)c1
InChIKey: QUEUOMCGRMRSNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 310.38, ALogP 2.47, HBA 6, HBD 2, PSA 106.72, QED 0.84
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)nc(SCCO)c2C#N)cc1
InChIKey: KWQZUQSIXLLTMW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 310.38, ALogP 2.47, HBA 6, HBD 2, PSA 106.72, QED 0.84
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-KCDKBNATSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZUM4
Assay: Inhibitory concentration against beta-galactosidase of rat
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CN(C)c1ccc(-c2c(C#N)c(N)nc(SCCO)c2C#N)cc1
InChIKey: IMNHXHGQBWALSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 339.42, ALogP 2.22, HBA 7, HBD 2, PSA 109.96, QED 0.8
Compound (SMILES): COc1cccc2c1/C(=C/c1cccnc1)CC2
InChIKey: VTCRFWNOJMKNRS-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 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): N#Cc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: SMTRGPNBXDCVFA-AZGAKELHSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.6, ALogP 5.19, HBA 3, HBD 2, PSA 68.16, QED 0.66
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2n1C
InChIKey: QMYCSIPHSWKVGL-MKXPUETBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 546.68, ALogP 1.12, HBA 7, HBD 4, PSA 160.73, QED 0.11
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccc(O)c1
InChIKey: KSIDXFDNKYWWRT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 312.35, ALogP 1.86, HBA 7, HBD 3, PSA 126.95, QED 0.74
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc(O)cc1
InChIKey: GYIHPWFWFRELQC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 312.35, ALogP 1.86, HBA 7, HBD 3, PSA 126.95, QED 0.74
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-SLPGGIOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Ki value against bovine alpha-L-fucosidase
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-ZXXMMSQZSA-N
Target: Cytosolic beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H227
Assay: Inhibitory concentration against human beta-glucosidase
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): OC[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-UNTFVMJOSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS by cell-based assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(CCNCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: SNGIHLKZTCMMNQ-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 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 515.71, ALogP 6.83, HBA 3, HBD 1, PSA 18.51, QED 0.39
Compound (SMILES): CSCC[C@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)CCCCNC(=O)NCC(=O)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC1=O
InChIKey: AKLCVXCYGSJXAW-MJVVSAGYSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1087.16
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: ZEDMSBVBKUUZHF-LOACHALJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.53, ALogP 1.03, HBA 6, HBD 3, PSA 143.77, QED 0.25
Compound (SMILES): CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: TUWGKLBUZJCNKG-AHKZPQOWSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.62, ALogP 5.52, HBA 3, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): CN1CCC(CCc2c[nH]cn2)CC1
InChIKey: HYCFLORUENSVSY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 193.29, ALogP 1.68, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)NC2CCCCC2CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: FSIZZJSQRKUBMT-UHFFFAOYSA-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 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 435.61, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): C(=C1\CCc2ccccc21)\c1ccncc1
InChIKey: ZHGWOEHABOMOSV-SDNWHVSQSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 207.28, ALogP 3.57, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): C(=C1/CCc2ccccc21)\c1ccncc1
InChIKey: ZHGWOEHABOMOSV-KAMYIIQDSA-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 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 207.28, ALogP 3.57, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): CCC(CC)n1cc2c3c(nc(C)nc31)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIKey: SLHQCRXWSATTKO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human recombinant CRF1 receptor expressed in CHO cell membrane
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.43, ALogP 6.83, HBA 4, HBD 0, PSA 33.95, QED 0.4
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccc(OC(F)F)c1
InChIKey: KYRZKBYCZAMHOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.36, ALogP 2.76, HBA 7, HBD 2, PSA 115.95, QED 0.76
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc(OC(F)F)cc1
InChIKey: FBSFJYUGTIAIKV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 362.36, ALogP 2.76, HBA 7, HBD 2, PSA 115.95, QED 0.76
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2o1
InChIKey: DSRYOPYBUYZKDD-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 533.63, ALogP 1.37, HBA 7, HBD 4, PSA 168.94, QED 0.12
Compound (SMILES): COc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: YLLQTYFPCPQMDK-BKMJKUGQSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.6, ALogP 5.47, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): CN1CCC(Cc2c[nH]cn2)CC1
InChIKey: KIAVPENCSGKVQP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 179.27, ALogP 1.29, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): O=C(NCC(c1ccc(C(F)(F)F)cc1)N1CCN(C2CCCCC2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIKey: OYBDEFVUQBRAKV-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 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 543.46, ALogP 6.83, HBA 3, HBD 2, PSA 47.61, QED 0.42
Compound (SMILES): CSCC[C@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)CCCCNC(=O)NCC(=O)CC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC1=O
InChIKey: GMRDUAPGCJQZHN-GFSIIIHQSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1101.18
Compound (SMILES): C(=C1\CCCc2ccccc21)\c1ccncc1
InChIKey: WCNFIMZYZJWWCJ-NTCAYCPXSA-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 221.3, ALogP 3.96, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1cccc2ccccc12)C(=O)c1nc2ccccc2s1
InChIKey: WMRKAKWLHJNCKA-HJOGWXRNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 665.8, ALogP 1.71, HBA 9, HBD 6, PSA 207.67, QED 0.05
Compound (SMILES): Nc1scnc1C(=O)Nc1nccs1
InChIKey: WGSXVTSFSNSLTD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 13210 nM (pChEMBL 4.880000114440918)
Descriptors: MW 226.29, ALogP 1.43, HBA 6, HBD 2, PSA 80.9, QED 0.81
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccc(OC(F)(F)F)c1
InChIKey: UBLDULOJSRFRFJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.35, ALogP 3.06, HBA 7, HBD 2, PSA 115.95, QED 0.77
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1ccncc1
InChIKey: KVRYTKBSTLSXKC-FMIVXFBMSA-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 = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 225.27, ALogP 3.71, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: WMMBZXCCUPOIDM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.4, ALogP 3.2, HBA 7, HBD 2, PSA 93.21, QED 0.9
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc(OC(F)(F)F)cc1
InChIKey: ZGQRGRAITXEQKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 380.35, ALogP 3.06, HBA 7, HBD 2, PSA 115.95, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1cccnc1)CCC2
InChIKey: UCYAOLKQTARFPB-NTEUORMPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 281.36, ALogP 3.98, HBA 3, HBD 0, PSA 31.35, QED 0.85
Compound (SMILES): CCOc1ccc2c(c1)CC/C2=C\c1cccnc1
InChIKey: PXXLKRIIKURDBT-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 = 2368 nM (pChEMBL 5.630000114440918)
Descriptors: MW 251.33, ALogP 3.97, HBA 2, HBD 0, PSA 22.12, QED 0.82
Compound (SMILES): COc1ccc2c(c1)CCC/C2=C\c1ccncc1
InChIKey: WWXHXACFBISQTE-SDNWHVSQSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 251.33, ALogP 3.97, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): O=C1NC2C(=CC(O)C(O)C2O)c2cc3c(c(O)c21)OCO3
InChIKey: LZAZURSABQIKGB-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49732 nM (pChEMBL 4.302999973297119)
Descriptors: MW 307.26, ALogP -1.29, HBA 7, HBD 5, PSA 128.48, QED 0.4
Compound (SMILES): O=C(NCc1ccco1)c1cc(C(=O)NCc2ccco2)cc(C(=O)NCc2ccco2)c1
InChIKey: CTXJMGMFLSIKRS-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 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 447.45, ALogP 3.26, HBA 6, HBD 3, PSA 126.72, QED 0.36
Compound (SMILES): CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21
InChIKey: HDOVUKNUBWVHOX-QMMMGPOBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 324.34, ALogP -0.8, HBA 9, HBD 3, PSA 151.14, QED 0.44
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccc(O)c(C(=O)O)c3)nc2c1
InChIKey: KPGNACCOMWZKTJ-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 373.39, ALogP 2.71, HBA 6, HBD 4, PSA 124.54, QED 0.39
Compound (SMILES): CCOc1ccc2c(c1)CC/C2=C/c1cccnc1
InChIKey: PXXLKRIIKURDBT-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 = 2697 nM (pChEMBL 5.570000171661377)
Descriptors: MW 251.33, ALogP 3.97, HBA 2, HBD 0, PSA 22.12, QED 0.82
Compound (SMILES): C(=C1\CCc2cc(OCc3ccccc3)ccc21)\c1cccnc1
InChIKey: NRLKJMDVQNFQJP-CPNJWEJPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 313.4, ALogP 5.15, HBA 2, HBD 0, PSA 22.12, QED 0.66
Compound (SMILES): COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
InChIKey: HYFHYPWGAURHIV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 545.63, ALogP 2.58, HBA 10, HBD 2, PSA 123.99, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1cccnc1)CC2
InChIKey: INXZXCKRUCKCJE-XNTDXEJSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 221.3, ALogP 3.88, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)/C(=C\c1cccnc1)CC2
InChIKey: INXZXCKRUCKCJE-GDNBJRDFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 221.3, ALogP 3.88, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CC/C2=C/c1cccnc1
InChIKey: HVRLSDXXVKSVBR-LCYFTJDESA-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCC/C2=C\c1cccnc1
InChIKey: XQNGIUYGZIBMCS-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 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 251.33, ALogP 3.97, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): Clc1ccc2c(c1)CC/C2=C\c1ccncc1
InChIKey: NFCDNDMUSHGWSU-FMIVXFBMSA-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 = 1515 nM (pChEMBL 5.820000171661377)
Descriptors: MW 241.72, ALogP 4.22, HBA 1, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1
InChIKey: NNOAIIDBGATZSX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.45, ALogP 3.45, HBA 5, HBD 3, PSA 121.8, QED 0.53
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3F)c2=O)c1
InChIKey: KULMYCAITDPIAN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 498.46, ALogP 2.34, HBA 8, HBD 1, PSA 101.25, QED 0.42
Compound (SMILES): Clc1ccc2c(c1)CC/C2=C/c1ccncc1
InChIKey: NFCDNDMUSHGWSU-XFXZXTDPSA-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 241.72, ALogP 4.22, HBA 1, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): COC(=O)C(O)C(O)(CCC(C)C)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
InChIKey: CAOHZEUEVKYHPF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 531.6, ALogP 2.05, HBA 10, HBD 2, PSA 123.99, QED 0.48
Compound (SMILES): Cc1cccc2c1CC/C2=C\c1cccnc1
InChIKey: ORCOWTSQEFCEFC-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 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 221.3, ALogP 3.88, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): Cc1cccc2c1CC/C2=C/c1cccnc1
InChIKey: ORCOWTSQEFCEFC-UVTDQMKNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 12630 nM (pChEMBL 4.900000095367432)
Descriptors: MW 221.3, ALogP 3.88, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1
InChIKey: LRAJWEMYNFIFGY-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 480.47, ALogP 2.2, HBA 8, HBD 1, PSA 101.25, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CCC/C2=C/c1cccnc1
InChIKey: XQNGIUYGZIBMCS-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 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 251.33, ALogP 3.97, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cccnc1)CC2
InChIKey: NDEGTMIIOPDVPA-NTEUORMPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C\c1ccncc1
InChIKey: MNQUPNOEJZVKRD-FMIVXFBMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 286.17, ALogP 4.33, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): CCOC(=O)c1cc(C(=O)OCC)c(SCC(=O)Nc2ccc(Br)cc2)nc1O
InChIKey: BLDBSWUSUAUZDJ-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 483.34, ALogP 3.63, HBA 8, HBD 2, PSA 114.82, QED 0.43
Compound (SMILES): Fc1cccc2c1CC/C2=C\c1cccnc1
InChIKey: JKDSUQNXZNYUED-FMIVXFBMSA-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 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 225.27, ALogP 3.71, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): Fc1cccc2c1CC/C2=C/c1cccnc1
InChIKey: JKDSUQNXZNYUED-XFXZXTDPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 225.27, ALogP 3.71, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C/c1ccncc1
InChIKey: MNQUPNOEJZVKRD-XFXZXTDPSA-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 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 286.17, ALogP 4.33, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
InChIKey: XYHOBCMEDLZUMP-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of recombinant Influenza A virus H1N1 neuraminidase using 4-methylumbelliferyl-alpha-D-Nacetylneuraminic acid sodium salt hydrate as substrate by fluorometry
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.32, ALogP 2.81, HBA 4, HBD 0, PSA 40.8, QED 0.6
Compound (SMILES): O=C(CN1CCC(N2C(=O)OCc3cc(F)ccc32)CC1)Nc1ccc2ncccc2c1
InChIKey: SIODANLDVQBCCG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 434.47, ALogP 3.93, HBA 5, HBD 1, PSA 74.77, QED 0.67
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)COc2ccc(C(=O)c3ccccc3)c(O)c2)cc1O
InChIKey: VZYBFCDYFROPPK-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 484.5, ALogP 4.38, HBA 7, HBD 3, PSA 113.29, QED 0.29
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(CC(N)CC(C)C)c2=O)c1F
InChIKey: WWLQZJAWSMSPKG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 478.47, ALogP 2.01, HBA 8, HBD 1, PSA 101.25, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CC/C2=C\c1ccncc1
InChIKey: VDGYNVYFCLIMOF-JLHYYAGUSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CC/C2=C/c1ccncc1
InChIKey: VDGYNVYFCLIMOF-RAXLEYEMSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc(C(=O)O)c1
InChIKey: NKLFADDSQYYDKV-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 508.51, ALogP 1.93, HBA 9, HBD 4, PSA 188.41, QED 0.2
Compound (SMILES): CC(=O)N(C)c1cccc(-c2nnc3ccc(-c4ccccc4)nn23)c1
InChIKey: ALBWBHNFOJJMCV-UHFFFAOYSA-N
Target: Cell division protein ZipA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P77173
Assay: Binding affinity to Escherichia coli ZipA
Measurement: Kd = 83100 nM (pChEMBL 4.079999923706055)
Descriptors: MW 343.39, ALogP 3.44, HBA 5, HBD 0, PSA 63.39, QED 0.57
Compound (SMILES): Clc1cccc2c1CC/C2=C\c1cccnc1
InChIKey: OAISOHCDZRMGCP-FMIVXFBMSA-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 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 241.72, ALogP 4.22, HBA 1, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): Clc1cccc2c1CC/C2=C/c1cccnc1
InChIKey: OAISOHCDZRMGCP-XFXZXTDPSA-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 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 241.72, ALogP 4.22, HBA 1, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIKey: UXMSMPLWAVJIOJ-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 422.33, ALogP 4.24, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): COc1cccc(-n2c(=O)n(CC[C@H](N)CC(C)C)c(=O)n(Cc3c(F)cccc3F)c2=O)c1F
InChIKey: GPDKIJOYDSUDNV-HNNXBMFYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 492.5, ALogP 2.4, HBA 8, HBD 1, PSA 101.25, QED 0.49
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: MPYBYEHRQXVCIP-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK 293 cells
Measurement: Ki = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 444.36, ALogP 4.85, HBA 4, HBD 1, PSA 48.72, QED 0.55
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccnc1
InChIKey: OFTZRFJEBCMBOT-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 405.33, ALogP 3.5, HBA 4, HBD 1, PSA 48.47, QED 0.75
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ncc[nH]2)cc1
InChIKey: DEHCRGUCEKMKFX-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.4, ALogP 4.49, HBA 4, HBD 2, PSA 64.26, QED 0.5
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1Cl
InChIKey: CENKWGKLFBMCTM-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 438.79, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): COc1cccc(-n2c(=O)n(CCC(N)c3cccc(F)c3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: VVLDDYSJJWTVDM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 512.49, ALogP 2.73, HBA 8, HBD 1, PSA 101.25, QED 0.39
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(Cl)c1
InChIKey: DVZPUKBLSGGLOX-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.79, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccncc1
InChIKey: BZXKTPMEZNZORO-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 405.33, ALogP 3.5, HBA 4, HBD 1, PSA 48.47, QED 0.75
Compound (SMILES): c1ccc(Nc2ncnc3[nH]cnc23)cc1
InChIKey: WCZNSRQVTJYMRQ-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 211.23, ALogP 2.1, HBA 4, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): Fc1ccc(Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: SCRHVVOELSYCSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.22, ALogP 2.19, HBA 4, HBD 2, PSA 66.49, QED 0.71