lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)NCCN1CCCCC1
InChIKey: ZVAVUJMYZHTFDE-SUOHFUSSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 731.82, ALogP 5.56, HBA 6, HBD 2, PSA 111.29, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)NCC1=CC[C@H](NC(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: YEUTYABUIBVFMW-OKHJTSFASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 600.63, ALogP 1.29, HBA 8, HBD 4, PSA 163.37, QED 0.21
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)[C@H](CCC(=O)N1CCC(CCN2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: LNIGEZFVMPRKQR-KEZHEGSASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 799.93, ALogP 7.07, HBA 6, HBD 1, PSA 102.5, QED 0.18
Compound (SMILES): COc1cccc(C(=O)NCC2=CC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N(CC(=O)N[C@H]3CC(=O)OC3O)C2)c1
InChIKey: VURUGTWAAZWTEC-URFMBUMFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 600.63, ALogP 1.29, HBA 8, HBD 4, PSA 163.37, QED 0.21
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1F)[C@H](CCC(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: PKFOXDGOMLDGGS-KPTTYIGJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 789.87, ALogP 6.57, HBA 6, HBD 1, PSA 102.5, QED 0.16
Compound (SMILES): O=C(NCc1cccc(Cl)c1Cl)[C@H](CCC(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: VYVMLRGKFMVXOT-KPTTYIGJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 772.77, ALogP 6.72, HBA 6, HBD 1, PSA 102.5, QED 0.21
Compound (SMILES): COc1ccc(C(=O)NCC2=CC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N(CC(=O)N[C@H]3CC(=O)OC3O)C2)cc1
InChIKey: ZJOMIVVGRLRQHB-URFMBUMFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 600.63, ALogP 1.29, HBA 8, HBD 4, PSA 163.37, QED 0.21
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)ccc1F)[C@H](CCC(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: ZIAAZKVMZXBEBY-STRYXSGUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 789.87, ALogP 6.57, HBA 6, HBD 1, PSA 102.5, QED 0.16
Compound (SMILES): O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@H](CCC(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: RSUCFJLTDREZLP-ZOVYIVPUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 789.87, ALogP 6.57, HBA 6, HBD 1, PSA 102.5, QED 0.16
Compound (SMILES): O=C(NCc1cccc(Cl)c1)[C@H](CCC(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: VZVJJJKCKDQXNN-ZJIIDKGLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 738.33, ALogP 6.07, HBA 6, HBD 1, PSA 102.5, QED 0.23
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)[C@H](CCC(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: QTQASUULOIKNBM-ZOVYIVPUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 739.86, ALogP 5.69, HBA 6, HBD 1, PSA 102.5, QED 0.24
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)[C@H](CCC(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: KFDDKHKLWGIBTA-FNCFBVQQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 771.88, ALogP 6.43, HBA 6, HBD 1, PSA 102.5, QED 0.21
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCC(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: CAIADAUGIYOYFJ-ZOVYIVPUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 839.88, ALogP 7.45, HBA 6, HBD 1, PSA 102.5, QED 0.15
Compound (SMILES): O=C(NCc1ccc(F)c(C(F)(F)F)c1)[C@H](CCC(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: JTCVUEJAKWHYTK-IOLWAGDESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 789.87, ALogP 6.57, HBA 6, HBD 1, PSA 102.5, QED 0.16
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)[C@@H](CCC(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: YYXYZUXDGOREFE-KLZZAJBDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 5.84 nM (pChEMBL 8.229999542236328)
Descriptors: MW 771.88, ALogP 6.43, HBA 6, HBD 1, PSA 102.5, QED 0.21
Compound (SMILES): CCCCN1CCN(C(=O)CC[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)CC1
InChIKey: RWWQSVQTYQZYBD-BPVPUQSSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 745.84, ALogP 5.9, HBA 6, HBD 1, PSA 102.5, QED 0.21
Compound (SMILES): CC(C)N1CCN(C(=O)CC[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)CC1
InChIKey: BRGWNGLOWPEQOP-MVJLNBOHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 731.82, ALogP 5.51, HBA 6, HBD 1, PSA 102.5, QED 0.25
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)[C@@H](CCC(=O)N1CCN(CCc2ccccc2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: KOAGFJSMKSODGC-CBGQPLFCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 793.89, ALogP 6.34, HBA 6, HBD 1, PSA 102.5, QED 0.15
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)[C@@H](CCC(=O)N1CCN(CC2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: SWTISRNMYPIMHN-BYIQVRNLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki > 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 785.91, ALogP 6.68, HBA 6, HBD 1, PSA 102.5, QED 0.19
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)[C@@H](CCC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: DWGYAYNOIHHYMB-HSRKOBERSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 771.88, ALogP 6.43, HBA 6, HBD 1, PSA 102.5, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1
InChIKey: FJUKOXWSIGULLE-JVOQCOEYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 703.88, ALogP 5.59, HBA 6, HBD 1, PSA 102.5, QED 0.26
Compound (SMILES): CN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: GOQPVIZMGXUXOL-GRLAPFOSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 771.88, ALogP 6.39, HBA 6, HBD 0, PSA 93.71, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: ZPKHVQNRKMCYGL-AFAPVMNMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 771.88, ALogP 6.6, HBA 6, HBD 1, PSA 102.5, QED 0.22
Compound (SMILES): CCCCN1CCN(C(=O)C(C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)CC1
InChIKey: NYLWZZQAUICEQU-ILMIZGSGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 717.79, ALogP 5.12, HBA 6, HBD 1, PSA 102.5, QED 0.21
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1F)[C@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIKey: GRCOUBPYPQNVDI-HLVBUYGISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 775.84, ALogP 6.18, HBA 6, HBD 1, PSA 102.5, QED 0.18
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)N1CCC(CCN2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1
InChIKey: HKPLAUMYFHPXIC-NRIIOKSUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 731.94, ALogP 6.22, HBA 6, HBD 1, PSA 102.5, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)[C@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: ZPKHVQNRKMCYGL-BHFKZMFASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki > 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 771.88, ALogP 6.6, HBA 6, HBD 1, PSA 102.5, QED 0.22
Compound (SMILES): C[C@@H](NC(=O)[C@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1
InChIKey: FJUKOXWSIGULLE-RRIHNECGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 703.88, ALogP 5.59, HBA 6, HBD 1, PSA 102.5, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)[C@H](CC(=O)N1CCC(CCN2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1
InChIKey: HKPLAUMYFHPXIC-ZPAYKBDGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 731.94, ALogP 6.22, HBA 6, HBD 1, PSA 102.5, QED 0.21
Compound (SMILES): [Cl-].c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: FCFZKAVCDNTYID-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHOD
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): CN=C=S
InChIKey: LGDSHSYDSCRFAB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 73.12, ALogP 0.72, HBA 2, HBD 0, PSA 12.36, QED 0.3
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccc2)c2ccccc2)c1O
InChIKey: SDUJCHJWBKZEPC-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Binding affinity to nonacylated N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells assessed as inhibition of protein-FAM-YAP (50 to 100 residues) interaction preincubated for 10 mins followed by FAM YAP addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 323.35, ALogP 3.04, HBA 5, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): c1ccc2c(c1)[nH]c1ccccc12
InChIKey: UJOBWOGCFQCDNV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 167.21, ALogP 3.32, HBA 0, HBD 1, PSA 15.79, QED 0.53
Compound (SMILES): C1=Cc2ccccc2Nc2ccccc21
InChIKey: LCGTWRLJTMHIQZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 193.25, ALogP 3.91, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccccc1
InChIKey: JFARWEWTPMAQHW-DHZHZOJOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.16, ALogP 4.35, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1O
InChIKey: ZKBILMWSVPPRAT-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as hydrogen peroxide production
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccccc1O
InChIKey: PQZKTWBQDPHGOU-NTCAYCPXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by enzyme immunoassay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 330.38, ALogP 4.87, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2O)cc1
InChIKey: NXBNYUSXDBHELA-DHZHZOJOSA-N
Target: ATP-diphosphohydrolase 1 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q7YTA4
Assay: Inhibition of Schistosoma mansoni ATPDase1 incubated for 30 mins
Measurement: IC50 = 30620 nM (pChEMBL 4.510000228881836)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccccc2O)cc1
InChIKey: NSBRMLGDDBWATL-FMIVXFBMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.33, ALogP 3.35, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.24, ALogP -1.13, HBA 4, HBD 4, PSA 121.1, QED 0.49
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2O)cc1OC
InChIKey: MFLSRHQHCDTOGH-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1O
InChIKey: CWSQRPNIIOUPKK-FNORWQNLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 3.02, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)c1ccccc1O
InChIKey: DXWDXKXZKZQFAW-PHFXQHTASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BT1-TN-5B1-4 cells assessed as inhibition of production of hydrogen peroxide from p-tyramine after 15 mins by Amplex Red assay
Measurement: IC50 = 105.51 nM (pChEMBL 6.980000019073486)
Descriptors: MW 250.3, ALogP 3.84, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccccc1O
InChIKey: RTGXXLFEOHIIBM-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 214.22, ALogP 2.88, HBA 3, HBD 1, PSA 50.44, QED 0.63
Compound (SMILES): O=C(/C=C/c1cccc(O)c1O)c1c(O)cc(O)cc1O
InChIKey: QKOLNBKUBWORFA-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 residues) interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 288.25, ALogP 2.11, HBA 6, HBD 5, PSA 118.22, QED 0.34
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1
InChIKey: CGIBCVBDFUTMPT-RMKNXTFCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: CEBBHGDAHZDJTP-FNORWQNLSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 344.36, ALogP 3.32, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1ccc(O)cc1O
InChIKey: ZWTDXYUDJYDHJR-QHHAFSJGSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1O
InChIKey: NNOIQNQJIKZQCN-HWKANZROSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 302.28, ALogP 2.41, HBA 6, HBD 4, PSA 107.22, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1O)c1c(O)cc(O)cc1O
InChIKey: MDRJIGPMMMALHB-DUXPYHPUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.25, ALogP 2.11, HBA 6, HBD 5, PSA 118.22, QED 0.44
Compound (SMILES): COc1ccc(C2CC(=O)c3ccccc3O2)cc1
InChIKey: QIUYUYOXCGBABP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 254.28, ALogP 3.4, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): CSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: NYNJGJOFSOTWCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 344.46, ALogP 3.66, HBA 5, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: UOOQNTPEOIQCCB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.49, ALogP 4.05, HBA 5, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): CSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: MHDUPGXZSYTUOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 362.45, ALogP 3.8, HBA 5, HBD 0, PSA 51.96, QED 0.66
Compound (SMILES): CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: CFMNRRZDZVEGLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 376.48, ALogP 4.19, HBA 5, HBD 0, PSA 51.96, QED 0.63
Compound (SMILES): CSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Cl)cc1
InChIKey: PEUJPFUTHRBGQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 378.91, ALogP 4.32, HBA 5, HBD 0, PSA 51.96, QED 0.63
Compound (SMILES): COc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
InChIKey: YLZYAUCOYZKLMA-SJCJKPOMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.29, ALogP 3.03, HBA 5, HBD 0, PSA 46.15, QED 0.81
Compound (SMILES): CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Cl)cc1
InChIKey: URNQTUOGQBOJDM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 392.93, ALogP 4.71, HBA 5, HBD 0, PSA 51.96, QED 0.59
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
InChIKey: HKQYGTCOTHHOMP-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Br)cc1
InChIKey: DIXLGMOZFUYROY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.36, ALogP 4.43, HBA 5, HBD 0, PSA 51.96, QED 0.58
Compound (SMILES): C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
InChIKey: LTTQKYMNTNISSZ-KESSSICBSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human macrophage ACAT expressed in human HepG2 cells using [14C]oleoyl-CoA as substrate incubated for 20 mins prior to substrate addition measured after 25 mins by liquid scintillation counting analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 438.52, ALogP 5.61, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Br)cc1
InChIKey: AQIJDUMIYPEJNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 437.38, ALogP 4.82, HBA 5, HBD 0, PSA 51.96, QED 0.54
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
InChIKey: XRYVAQQLDYTHCL-CMJOXMDJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS1 cells assessed as [14C]methyl-alpha-D-glucopyranoside uptake
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 424.49, ALogP 5.31, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2O)c1O
InChIKey: PIAPWPAWQGDOMN-SXAWMYDMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of Phosphodiesterase 5 from rat diaphragm
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.52, ALogP 5.5, HBA 6, HBD 4, PSA 107.22, QED 0.23
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cnc2SC)cc1
InChIKey: GBLWMSNMHTVBKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.49, ALogP 3.67, HBA 6, HBD 0, PSA 61.19, QED 0.64
Compound (SMILES): CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(OC)cc1
InChIKey: XHYCEUMODUIXQA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 388.51, ALogP 4.06, HBA 6, HBD 0, PSA 61.19, QED 0.6
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IOUVKUPGCMBWBT-QNDFHXLGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS1 cells assessed as [14C]methyl-alpha-D-glucopyranoside uptake
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.41, ALogP -0.2, HBA 10, HBD 7, PSA 177.14, QED 0.29
Compound (SMILES): CSc1nnc2c(n1)OC=Nc1ccccc1-2
InChIKey: XAPFAQBAOMGDOO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.28, ALogP 2.31, HBA 6, HBD 0, PSA 60.26, QED 0.72
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ccccc2)n1
InChIKey: ZVXHXOUWEKSRTE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.4, ALogP 3.9, HBA 6, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): CCc1ccc(O)c(/N=C/c2cccc(C)c2O)c1
InChIKey: CCXFQMZSQXHYKQ-LICLKQGHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 3.72, HBA 3, HBD 2, PSA 52.82, QED 0.82
Compound (SMILES): CCNC(=O)c1c(N)sc2c1CCCCC2
InChIKey: OAPRCRIUXLGPCE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 238.36, ALogP 2.35, HBA 3, HBD 2, PSA 55.12, QED 0.78
Compound (SMILES): Cc1ccc(Nc2cc(C)c(O)c(C)c2)cc1
InChIKey: GLJKSGRGQVRXNX-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  13900 nM (pChEMBL 4.85699987411499)
Descriptors: MW 227.31, ALogP 4.06, HBA 2, HBD 2, PSA 32.26, QED 0.76
Compound (SMILES): Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)C(C)C
InChIKey: XCNCDFVUGCPIIO-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.8, ALogP 3.98, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(O)ccc1O
InChIKey: BGNXCDMCOKJUMV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 166.22, ALogP 2.4, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](Cc4ccccc4)C(=O)NO)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: WYBGJFMKGROIBY-PMACEKPBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 603.6, ALogP 0.1, HBA 11, HBD 8, PSA 254.41, QED 0.07
Compound (SMILES): CCN1CCC[C@H](Cn2c(-c3ccc(C(F)(F)F)cc3)nc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1
InChIKey: CIBAYWPDYJITNN-IBGZPJMESA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 526, ALogP 7.13, HBA 4, HBD 0, PSA 38.13, QED 0.28
Compound (SMILES): CCN1CCC[C@@H](Cn2c(-c3ccc(C(F)(F)F)cc3)nc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1
InChIKey: CIBAYWPDYJITNN-LJQANCHMSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 526, ALogP 7.13, HBA 4, HBD 0, PSA 38.13, QED 0.28
Compound (SMILES): Cc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@@H]1CCCN(C(C)C)C1
InChIKey: KYGGFRZALCCXKR-JOCHJYFZSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 485.6, ALogP 6.42, HBA 5, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): CCN1CCC[C@H](Cn2c(-c3ccccc3C)nc3ccc(OC(F)(F)F)cc3c2=O)C1
InChIKey: TYPWWUNYYCVRRR-KRWDZBQOSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 445.49, ALogP 5, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3ccc(OC(F)(F)F)cc3c2=O)C1
InChIKey: TYPWWUNYYCVRRR-QGZVFWFLSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 445.49, ALogP 5, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): CC(C)c1nc2ccc(-c3ccccc3Cl)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: CRUHNOUIHGMRQX-IBGZPJMESA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 438.02, ALogP 5.96, HBA 4, HBD 0, PSA 38.13, QED 0.49
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)NO)C(=O)O)cc1
InChIKey: YUQBNZUBNMWBAQ-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR using folic acid substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.46, ALogP -0.31, HBA 11, HBD 6, PSA 222.57, QED 0.18
Compound (SMILES): CC(C)c1nc2ccc(-c3ccccc3Cl)cc2c(=O)n1C[C@@H]1CCCN(C(C)C)C1
InChIKey: CRUHNOUIHGMRQX-LJQANCHMSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.02, ALogP 5.96, HBA 4, HBD 0, PSA 38.13, QED 0.49
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](Cc2ccccc2)C(=O)NO)C(=O)O)cc1
InChIKey: QHQOEZXEZMHMER-SFTDATJTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 616.64, ALogP 0.42, HBA 12, HBD 7, PSA 251.67, QED 0.08
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N2CCC[C@H]2C(=O)NO)C(=O)O)cc1
InChIKey: UYVVHTPVCDOQRA-IRXDYDNUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR using folic acid substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 566.58, ALogP -0.32, HBA 12, HBD 6, PSA 242.88, QED 0.14
Compound (SMILES): CCN1CCC[C@H](Cn2c(C(C)C)nc3ccc(-c4ccc(F)cc4)cc3c2=O)C1
InChIKey: VEJYZHHHRRWZDS-SFHVURJKSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.53, ALogP 5.06, HBA 4, HBD 0, PSA 38.13, QED 0.59
Compound (SMILES): CCN1CCC[C@@H](Cn2c(C(C)C)nc3ccc(-c4ccc(F)cc4)cc3c2=O)C1
InChIKey: VEJYZHHHRRWZDS-GOSISDBHSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 407.53, ALogP 5.06, HBA 4, HBD 0, PSA 38.13, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)C(F)(F)F)cc1
InChIKey: YKHCWWRCGHFHFR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta by transient transfection assay
Measurement: EC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 413.34, ALogP 4.04, HBA 3, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): CC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: DKJFEFWRUFUJLQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta by transient transfection assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(CC(F)(F)F)C(F)(F)F)cc1
InChIKey: WGEBFTQNSAJNQB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta by transient transfection assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.36, ALogP 5.15, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): CCCC(O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: REGGUSMKWKQUJO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of [N-methyl-3H]GW0438X from human PXR
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 455.42, ALogP 4.99, HBA 3, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(CO)cc1
InChIKey: GNQJQTSRHDQFTL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of [N-methyl-3H]GW0438X from human PXR
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.34, ALogP 2.94, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CC(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: WTZWWGVPJSFBKK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of [N-methyl-3H]GW0438X from human PXR
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.37, ALogP 3.5, HBA 3, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): CC(=O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
InChIKey: SLRAFPZKYWAAMQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of [N-methyl-3H]GW0438X from human PXR
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.35, ALogP 3.65, HBA 3, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C2CCCCC2)C(F)(F)F)cc1
InChIKey: GPCPQPXWVJMHEX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of [N-methyl-3H]GW0438X from human PXR
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.49, ALogP 5.77, HBA 3, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(c2ccccc2)C(F)(F)F)cc1
InChIKey: IWYOSSYNDBCVIR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of [N-methyl-3H]GW0438X from human PXR
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 489.44, ALogP 5.24, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1
InChIKey: SAKKPZOSAFYJBK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of [N-methyl-3H]GW0438X from human PXR
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 513.46, ALogP 5.25, HBA 3, HBD 1, PSA 57.61, QED 0.37
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: XUVYNXAYRAIJTP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of [N-methyl-3H]GW0438X from human PXR
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 581.35, ALogP 6.03, HBA 3, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1
InChIKey: RBSBTRALZZSVBA-DIPXFSDISA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochodrial complex 1 isolated from heart submitochondrial particle by NADH oxidase assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 564.89, ALogP 9.12, HBA 5, HBD 2, PSA 75.99, QED 0.08
Compound (SMILES): COc1cccc2[nH]c3ccccc3c(=O)c12
InChIKey: NSKBTSFWBPFPMI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated efflux by flow cytometry
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 225.25, ALogP 2.69, HBA 2, HBD 1, PSA 42.09, QED 0.65
Compound (SMILES): COc1ccc2[nH]c3ccccc3c(=O)c2c1
InChIKey: HEGMPAQEVYHHHI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated efflux by flow cytometry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 225.25, ALogP 2.69, HBA 2, HBD 1, PSA 42.09, QED 0.65
Compound (SMILES): COc1cc(OC)c2c(=O)c3ccccc3[nH]c2c1
InChIKey: BILBOTFLFDBNNB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated efflux by flow cytometry
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.27, ALogP 2.7, HBA 3, HBD 1, PSA 51.32, QED 0.72
Compound (SMILES): COc1ccc2[nH]c3ccccc3c(=O)c2c1OC
InChIKey: FGFOUKQQELACDI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated efflux by flow cytometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 255.27, ALogP 2.7, HBA 3, HBD 1, PSA 51.32, QED 0.72
Compound (SMILES): COc1cc(C(F)(F)F)cc2[nH]c3ccccc3c(=O)c12
InChIKey: NDERVWDPVVBTJK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated efflux by flow cytometry
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 293.24, ALogP 3.71, HBA 2, HBD 1, PSA 42.09, QED 0.69
Compound (SMILES): O=c1c2ccccc2[nH]c2cccc(O)c12
InChIKey: YZTFXTYKRHQLIU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated efflux by flow cytometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 211.22, ALogP 2.39, HBA 2, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): O=c1c2ccccc2[nH]c2ccc(O)cc12
InChIKey: IQJICBDZRSNSEJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated efflux by flow cytometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 211.22, ALogP 2.39, HBA 2, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): COc1cc(O)c2c(=O)c3ccccc3[nH]c2c1
InChIKey: LJHHYEQRALVSLL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated efflux by flow cytometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 241.25, ALogP 2.4, HBA 3, HBD 2, PSA 62.32, QED 0.64
Compound (SMILES): O=c1c2ccccc2[nH]c2cc(C(F)(F)F)cc(O)c12
InChIKey: AAZCUMTYLCQAKK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated efflux by flow cytometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 279.22, ALogP 3.41, HBA 2, HBD 2, PSA 53.09, QED 0.62
Compound (SMILES): COc1ccc(CCNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1
InChIKey: VXHBJUSZVISKBS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated efflux by flow cytometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.42, ALogP 3.66, HBA 3, HBD 2, PSA 71.19, QED 0.53
Compound (SMILES): COc1ccc(CCNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1OC
InChIKey: UZSASCBZXRCVQS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated efflux by flow cytometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 402.45, ALogP 3.67, HBA 4, HBD 2, PSA 80.42, QED 0.48
Compound (SMILES): COc1ccc(CCNC(=O)c2cccc3c(=O)c4ccc(OC)cc4[nH]c23)cc1
InChIKey: NOWJOAGDTDGZJS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated efflux by flow cytometry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 402.45, ALogP 3.67, HBA 4, HBD 2, PSA 80.42, QED 0.48
Compound (SMILES): COc1ccc2c(=O)c3cccc(C(=O)NCCc4ccc(OC)c(OC)c4)c3[nH]c2c1
InChIKey: RRRJUZUVULGLAB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated efflux by flow cytometry
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 432.48, ALogP 3.68, HBA 5, HBD 2, PSA 89.65, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2
InChIKey: OSFCMRGOZNQUSW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 expressed in HEK293 cells assessed as mitoxantrone-mediated efflux by flow cytometry
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 563.65, ALogP 5.56, HBA 6, HBD 2, PSA 92.89, QED 0.24
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)NC)ccc32)cc1
InChIKey: HZABOTBXGSSNJY-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha assessed as arachidonic acid release by vesicle assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 434.58, ALogP 5.55, HBA 4, HBD 1, PSA 60.33, QED 0.36