lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccccc2)c1)NO
InChIKey: UQIMEFHEVVKGJC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 421.5, ALogP 3.78, HBA 6, HBD 3, PSA 109.14, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccc(F)cc2)c1)NO
InChIKey: RUSJYWZWAOCFFO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 439.49, ALogP 3.92, HBA 6, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2-c2ccccc2)c1)NO
InChIKey: WHOVTJMDYILSIW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2CC(O)c2cccc(Br)c2)c1)NO
InChIKey: NXGMKXAFBYEHBZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 530.42, ALogP 4.23, HBA 7, HBD 4, PSA 129.37, QED 0.16
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: BOHPIAWTYPGAGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 526.69, ALogP 5.23, HBA 4, HBD 4, PSA 96.26, QED 0.26
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: JNTCRFXUAJQADD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 554.74, ALogP 6.02, HBA 4, HBD 4, PSA 96.26, QED 0.21
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: OPYHJSFFTGKOLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 596.82, ALogP 7.19, HBA 4, HBD 4, PSA 96.26, QED 0.14
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: PSQXIGUPLREQBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 624.87, ALogP 7.97, HBA 4, HBD 4, PSA 96.26, QED 0.11
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: LURSGJRJYTUATF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 638.9, ALogP 8.36, HBA 4, HBD 4, PSA 96.26, QED 0.1
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: BQCCESCADFCCQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 666.95, ALogP 9.14, HBA 4, HBD 4, PSA 96.26, QED 0.09
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: NMIDHESOKKYAGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 680.98, ALogP 9.53, HBA 4, HBD 4, PSA 96.26, QED 0.08
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: WGAOUQYJBXVTHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 695.01, ALogP 9.92, HBA 4, HBD 4, PSA 96.26, QED 0.08
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)CCCCCCCCCCCCCCC(=O)Nc4ccc5[nH]cc(C6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: GLFGPLGRTXDESE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 709.04, ALogP 10.31, HBA 4, HBD 4, PSA 96.26, QED 0.07
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(N)cc23)CC1
InChIKey: CKBJZDHVHHKARV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor expressed in CHOK1 cells by liquid scintillation counting
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 229.33, ALogP 2.56, HBA 2, HBD 2, PSA 45.05, QED 0.74
Compound (SMILES): NC(=O)N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: WJKJXUWDLOJPCX-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 446.2, ALogP -2.94, HBA 10, HBD 7, PSA 252.73, QED 0.21
Compound (SMILES): CCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIKey: QRNXMAPLYGWTRJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.52, ALogP 4.6, HBA 4, HBD 1, PSA 66.48, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIKey: PHRIAAJRFIIRQF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 688.83, ALogP 6.23, HBA 8, HBD 2, PSA 132.96, QED 0.12
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIKey: IIJZVDXANQOOHI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 702.85, ALogP 6.62, HBA 8, HBD 2, PSA 132.96, QED 0.1
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIKey: ICVBCKCDIUJXEI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 716.88, ALogP 7.01, HBA 8, HBD 2, PSA 132.96, QED 0.09
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIKey: POYSWNRBXILBLQ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 730.91, ALogP 7.4, HBA 8, HBD 2, PSA 132.96, QED 0.08
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIKey: ABMIXBHOXNQPBZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 744.93, ALogP 7.79, HBA 8, HBD 2, PSA 132.96, QED 0.08
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIKey: WZSDERFFQSYHRG-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 758.96, ALogP 8.18, HBA 8, HBD 2, PSA 132.96, QED 0.07
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1OCCCCCCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21
InChIKey: AOVWNQBNKKDDFU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 772.99, ALogP 8.57, HBA 8, HBD 2, PSA 132.96, QED 0.07
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1cccc(OCCCCCOc2cccc(Cn3c(C)c(CC(N)=O)c4cc(OC)ccc43)c2)c1
InChIKey: KSKLLHOAAJYTHG-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 716.88, ALogP 7.01, HBA 8, HBD 2, PSA 132.96, QED 0.09
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccc(OCCCCCOc2ccc(Cn3c(C)c(CC(N)=O)c4cc(OC)ccc43)cc2)cc1
InChIKey: AHFMYWZLTOHGFT-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 716.88, ALogP 7.01, HBA 8, HBD 2, PSA 132.96, QED 0.09
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
InChIKey: XTULMSXFIHGYFS-VLSRWLAYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 538.58, ALogP 4.93, HBA 7, HBD 1, PSA 93.81, QED 0.54
Compound (SMILES): CCCCC[C@H]1OC(=O)c2ccc(OC)cc2[C@H]1OC(C)=O
InChIKey: XFZDFYYRUDDKBS-HZPDHXFCSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 306.36, ALogP 3.42, HBA 5, HBD 0, PSA 61.83, QED 0.6
Compound (SMILES): O=C1NC(=O)c2ccc(N3CCOCC3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: SWFWBUHWNGZRAA-ULJHMMPZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.55, ALogP 3.23, HBA 6, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): CN1CCN(c2ccc3c(c2)/C(=C/Nc2ccc(CN4CCCCC4)cc2)C(=O)NC3=O)CC1
InChIKey: MYMAEUCHDVJVIA-BWAHOGKJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.59, ALogP 3.15, HBA 6, HBD 2, PSA 67.92, QED 0.53
Compound (SMILES): O=C1NC(=O)c2ccc(-c3ccccc3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: PEOQCICSSJXJHR-ITYLOYPMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.54, ALogP 5.06, HBA 4, HBD 2, PSA 61.44, QED 0.43
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(O)cc1[C@@H](NC(C)=O)CC2
InChIKey: WJJZQSCOTJYYSP-INIZCTEOSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 357.41, ALogP 3.21, HBA 5, HBD 2, PSA 77.02, QED 0.88
Compound (SMILES): O=C(Cc1ccc2nccnc2c1)N1CCCC1
InChIKey: RVEXWFQPMZDDTP-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DPD6
Assay: Reduction of recombinant ECE2 activity measured by McaBk2 fluorescent substrate hydrolysis
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 241.29, ALogP 1.79, HBA 3, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): Oc1ccccc1/C=C\c1ccc2ccccc2n1
InChIKey: NXNDEWNGCMCWMA-BENRWUELSA-N
Target: Endothelin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DPD6
Assay: Reduction of recombinant ECE2 activity measured by McaBk2 fluorescent substrate hydrolysis
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 247.3, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1O
InChIKey: QDTNIMDVXGIDGA-PKNBQFBNSA-N
Target: Endothelin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DPD6
Assay: Reduction of recombinant ECE2 activity measured by McaBk2 fluorescent substrate hydrolysis
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 293.32, ALogP 3.83, HBA 4, HBD 2, PSA 62.58, QED 0.77
Compound (SMILES): COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1
InChIKey: SADQNNIVDUABSE-CSKARUKUSA-N
Target: Endothelin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DPD6
Assay: Reduction of recombinant ECE2 activity measured by McaBk2 fluorescent substrate hydrolysis
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.32, ALogP 4.12, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: SMBXLASXMSOQPT-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 534.22, ALogP -0.43, HBA 11, HBD 7, PSA 238.07, QED 0.17
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: BAIJAODZQNTGJN-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 567.13, ALogP 0.11, HBA 11, HBD 7, PSA 238.07, QED 0.13
Compound (SMILES): CSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)n1
InChIKey: CQECTHWDXPJZNI-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 530.3, ALogP 0.3, HBA 13, HBD 6, PSA 227.33, QED 0.11
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2
InChIKey: ZUFVXZVXEJHHBN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): FC(F)(F)c1cc(Nc2ccc3ccccc3c2)n2ncnc2n1
InChIKey: ZCCJUZIRKRMTMO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH assessed as reduction of 2,6-dichloroindophenol by stopped flow spectroscopy
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 329.29, ALogP 4.04, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): CCc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1
InChIKey: NLLKFJJPILZNOG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH assessed as reduction of 2,6-dichloroindophenol by stopped flow spectroscopy
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 289.34, ALogP 3.58, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): Cc1nc2ncnn2c(Nc2ccc3ccccc3c2)c1C
InChIKey: QKTRQKWOYXJVQT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH assessed as reduction of 2,6-dichloroindophenol by stopped flow spectroscopy
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.34, ALogP 3.64, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1cc(N(C)c2ccc3ccccc3c2)n2ncnc2n1
InChIKey: UNQYSWLJXZIAJG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH assessed as reduction of 2,6-dichloroindophenol by stopped flow spectroscopy
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 289.34, ALogP 3.35, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): Cc1cc(N(Cc2ccccc2)c2ccc3ccccc3c2)n2ncnc2n1
InChIKey: GORJITBKOQHVAT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH assessed as reduction of 2,6-dichloroindophenol by stopped flow spectroscopy
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 365.44, ALogP 4.92, HBA 5, HBD 0, PSA 46.32, QED 0.45
Compound (SMILES): Cc1ccc2[nH]c(=O)c(CNS(=O)(=O)c3ccccc3)c(-c3ccccc3)c2c1
InChIKey: VKGFHXJHHFHCJR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.49, ALogP 3.98, HBA 3, HBD 2, PSA 79.03, QED 0.53
Compound (SMILES): O=C1NC(=O)c2ccc(-c3cccnc3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: JNJLUSINXGINSB-UQQQWYQISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.53, ALogP 4.46, HBA 5, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): O=C1NC(=O)c2ccc(-c3ccsc3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: HXANTJZDCQFNKD-IWIPYMOSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.57, ALogP 5.12, HBA 5, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): O=C1NC(=O)c2ccc(-c3ccc(F)cc3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: MDUZNNZZFZXELS-ONUIUJJFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.53, ALogP 5.2, HBA 4, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2cnc3ccccn23)CC1
InChIKey: DDENDOPZFCWBLW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.01, ALogP 4.71, HBA 5, HBD 0, PSA 71.75, QED 0.41
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2cnc3n2CCCC3)CC1
InChIKey: UKOLGHQLXWRKMK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 486.04, ALogP 4.6, HBA 5, HBD 0, PSA 72.27, QED 0.53
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2cnc[nH]2)CC1
InChIKey: BUGHSNCZMAOYPW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.95, ALogP 3.79, HBA 4, HBD 1, PSA 83.13, QED 0.67
Compound (SMILES): NC(=O)N[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: FJFHGGAQNNVYRH-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 526.18, ALogP -2.82, HBA 12, HBD 8, PSA 299.26, QED 0.15
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=S)[nH]1
InChIKey: KHYOUGAATNYCAZ-CCXZUQQUSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 500.21, ALogP -1.13, HBA 12, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: JPNBLHSBLCCTEO-VPCXQMTMSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 498.17, ALogP -2.11, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): Cl.Nc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FPMVLFJHKYWZKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's assay
Measurement: IC50 = 5.73 nM (pChEMBL 8.239999771118164)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: PJOSEOQZAOZSMV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's assay
Measurement: IC50 = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 365.52, ALogP 4.72, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibitory activity against acetylcholinesterase
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C(CNc1c2c(nc3ccccc13)CCCC2)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: AYESZVAJFBYQHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.63, ALogP 4.94, HBA 4, HBD 2, PSA 57.26, QED 0.5
Compound (SMILES): Cc1cc(Nc2cnc3ccccc3c2)n2ncnc2n1
InChIKey: PDEKHLCWCRSPIL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH assessed as reduction of 2,6-dichloroindophenol by stopped flow spectroscopy
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 276.3, ALogP 2.72, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccc3ncccc3c2)n2ncnc2n1
InChIKey: LLCARJRNBARSBG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH assessed as reduction of 2,6-dichloroindophenol by stopped flow spectroscopy
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 276.3, ALogP 2.72, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): Cc1cc(Nc2cc3ccccc3cc2O)n2ncnc2n1
InChIKey: OMQCQQGZRWJBCI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH assessed as reduction of 2,6-dichloroindophenol by stopped flow spectroscopy
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 291.31, ALogP 3.04, HBA 6, HBD 2, PSA 75.34, QED 0.56
Compound (SMILES): Cc1cc(Nc2ccc3c(=O)cc(C)oc3c2)n2ncnc2n1
InChIKey: LVJXULJLNCBDTN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH assessed as reduction of 2,6-dichloroindophenol by stopped flow spectroscopy
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.31, ALogP 2.59, HBA 7, HBD 1, PSA 85.32, QED 0.61
Compound (SMILES): Cc1cc(Nc2cccc3ccccc23)n2ncnc2n1
InChIKey: FPZGGKKCYQNLAV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH assessed as reduction of 2,6-dichloroindophenol by stopped flow spectroscopy
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.32, ALogP 3.33, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Br)C[C@@H]12
InChIKey: CWVMWSZEMZOUPC-JUAXIXHSSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 369.34, ALogP 4.33, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C1NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: TZDBDULCUQMZJN-ONUIUJJFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.99, ALogP 5.72, HBA 4, HBD 2, PSA 61.44, QED 0.37
Compound (SMILES): O=C1NC(=O)c2ccc(-c3cccc(O)c3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: PTCWBARQZXZILQ-ONUIUJJFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.54, ALogP 4.77, HBA 5, HBD 3, PSA 81.67, QED 0.38
Compound (SMILES): O=C1NC(=O)c2ccc(-c3ccc(O)cc3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1
InChIKey: MBCDOZKUCJKOAB-ONUIUJJFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 453.54, ALogP 4.77, HBA 5, HBD 3, PSA 81.67, QED 0.38
Compound (SMILES): COc1cccc(-c2ccc3c(c2)/C(=C/Nc2ccc(CN4CCCCC4)cc2)C(=O)NC3=O)c1
InChIKey: SSIGALOOWMAALO-IMRQLAEWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.57, ALogP 5.07, HBA 5, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): O=C(O)CCCCCOc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: SPYSFHZNMKLDCK-AATRIKPKSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin at 4 uM by UV-vis measurement
Measurement: Kd = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 342.39, ALogP 4.29, HBA 4, HBD 3, PSA 86.99, QED 0.47
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): COc1cc(Nc2ncnc3ccc(-c4ccc(CN5C[C@@H]6[C@H](CO)[C@@H]6C5)cc4)cc23)ccc1Oc1ccccc1
InChIKey: WZZXMNBOPNKKSX-RLPLKTQASA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 544.66, ALogP 6.51, HBA 7, HBD 2, PSA 79.74, QED 0.22
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)c3cccnc3)c2c1
InChIKey: VUROKNZFMKJKRK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 279.34, ALogP 2.84, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: RLXPAXBFPOTWDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.32, ALogP 2.35, HBA 7, HBD 1, PSA 81.41, QED 0.74
Compound (SMILES): Cc1c(O)noc1C[C@H](N)C(=O)O
InChIKey: QQKCZEULAPHDJP-BYPYZUCNSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): COc1noc2cc(Cl)ccc12
InChIKey: BGVLOJBYTSTMBP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 183.59, ALogP 2.49, HBA 3, HBD 0, PSA 35.26, QED 0.68
Compound (SMILES): Oc1noc2ccccc12
InChIKey: QLDQYRDCPNBPII-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 135.12, ALogP 1.53, HBA 3, HBD 1, PSA 46.26, QED 0.6
Compound (SMILES): Oc1noc2cccc(C(F)(F)F)c12
InChIKey: BUOIRHWSJSCHLJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.12, ALogP 2.55, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): Oc1noc2cccc(F)c12
InChIKey: LAMXJMFSONZHOP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 153.11, ALogP 1.67, HBA 3, HBD 1, PSA 46.26, QED 0.63
Compound (SMILES): Oc1noc2ccc(Br)cc12
InChIKey: XLPXBJYNYXPQAO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 214.02, ALogP 2.3, HBA 3, HBD 1, PSA 46.26, QED 0.73
Compound (SMILES): Oc1noc2ccc(I)cc12
InChIKey: ZHISBMZOUCQZNQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 261.02, ALogP 2.14, HBA 3, HBD 1, PSA 46.26, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc2onc(O)c2c1
InChIKey: NPKARQNMFDJQQO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 180.12, ALogP 1.44, HBA 5, HBD 1, PSA 89.4, QED 0.53
Compound (SMILES): Oc1noc2cc(F)ccc12
InChIKey: IKEBFZVFBZYVLM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 153.11, ALogP 1.67, HBA 3, HBD 1, PSA 46.26, QED 0.63
Compound (SMILES): Cc1ncc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)[nH]1
InChIKey: PNKHHDSSKRXTIC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.97, ALogP 4.09, HBA 4, HBD 1, PSA 83.13, QED 0.64
Compound (SMILES): Cn1cncc1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: SANDDFUOVBRLMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.97, ALogP 3.8, HBA 5, HBD 0, PSA 72.27, QED 0.6
Compound (SMILES): Cc1ncc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C
InChIKey: VGGKPFUHSRSUEU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 460, ALogP 4.11, HBA 5, HBD 0, PSA 72.27, QED 0.58
Compound (SMILES): CCc1nccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: OPUYNBRINFEHOC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460, ALogP 4.28, HBA 5, HBD 0, PSA 72.27, QED 0.55
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: SBVYRQFJZOKNGO-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 564.12, ALogP -2.38, HBA 14, HBD 8, PSA 310.9, QED 0.14
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: ULAQHHDKUXIVNV-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 580.19, ALogP -1.01, HBA 14, HBD 8, PSA 293.83, QED 0.12
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XRTFVZJYXZGIOL-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 580.19, ALogP -1.01, HBA 14, HBD 8, PSA 293.83, QED 0.12
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: HBRMVVAUYWZZGM-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation by scintillation proximity assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 660.17, ALogP -0.9, HBA 16, HBD 9, PSA 340.36, QED 0.1
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CNCCCCCCCNc1c3c(nc4ccccc14)CCCC3)C2
InChIKey: LSAKEKKNQBBHNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 515.7, ALogP 6.14, HBA 6, HBD 2, PSA 72.48, QED 0.27
Compound (SMILES): Cl.c1ccc2c(c1)cnn2N=C1NCCN1
InChIKey: CZZVSAOXXFVPJR-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline 1 receptor in Sprague-Dawley rat kidney
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 201.23, ALogP 0.35, HBA 3, HBD 2, PSA 54.24, QED 0.7
Compound (SMILES): Cl.c1ccc(-c2nn(N=C3NCCN3)c3ccccc23)cc1
InChIKey: SASSLADVYYREFK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline 1 receptor in Sprague-Dawley rat kidney
Measurement: IC50 = 76510 nM (pChEMBL 4.119999885559082)
Descriptors: MW 277.33, ALogP 2.02, HBA 3, HBD 2, PSA 54.24, QED 0.75
Compound (SMILES): Cc1cc(Nc2ccccc2)n2ncnc2n1
InChIKey: RLASLOLCTAMGCE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH assessed as reduction of 2,6-dichloroindophenol by stopped flow spectroscopy
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.26, ALogP 2.18, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
InChIKey: GCFBRXLSHGKWDP-XCGNWRKASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 645.68, ALogP -1.11, HBA 13, HBD 4, PSA 220.26, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc3c(c2)/C(=C/Nc2ccc(CN4CCCCC4)cc2)C(=O)NC3=O)cc1
InChIKey: QJIPVBVDKKXKDL-IMRQLAEWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.57, ALogP 5.07, HBA 5, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): O=C1NC(=O)c2ccc(-c3ccc(Oc4ccccc4)cc3)cc2/C1=C\Nc1ccc(CN2CCCCC2)cc1
InChIKey: OVEGYIGDYDWWMF-WEMUVCOSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.64, ALogP 6.85, HBA 5, HBD 2, PSA 70.67, QED 0.2
Compound (SMILES): N#Cc1ccc2c(c1)/C(=C/Nc1ccc(CN3CCCCC3)cc1)C(=O)NC2=O
InChIKey: HVOQPXXPRUCDLO-STZFKDTASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 386.46, ALogP 3.27, HBA 5, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(I)cc43)cc2)C[C@H](C)N1
InChIKey: ZIVLFDMMNBLLLE-XVWIAEIPSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.36, ALogP 3.2, HBA 5, HBD 3, PSA 73.47, QED 0.34
Compound (SMILES): C[C@H](CN(C)C)Oc1cccc2ncnc(Nc3ccc(OCc4cnccn4)c(Cl)c3)c12
InChIKey: KSEHVVCEIFMPAP-MRXNPFEDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.96, ALogP 4.72, HBA 8, HBD 1, PSA 85.29, QED 0.38
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)o1
InChIKey: NIWCLOVPIUBQEZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 552.66, ALogP 5.17, HBA 9, HBD 2, PSA 114.94, QED 0.22
Compound (SMILES): CCn1nnnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: QNUIVPGXEGMJNY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.45, ALogP 3, HBA 7, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccs3)n2)cc1
InChIKey: CDDSVSURBAGEOA-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.48, ALogP 3.3, HBA 8, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): N#Cc1cccc2cn[nH]c12
InChIKey: QXSXSDGUHOPEDJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat brain recombinant nNOS
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 143.15, ALogP 1.43, HBA 2, HBD 1, PSA 52.47, QED 0.61
Compound (SMILES): NC(=O)c1cccc2cn[nH]c12
InChIKey: ZWZKHJQCLZIUIT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat brain recombinant nNOS
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): Cc1ccc2c(O)noc2c1
InChIKey: TZUHTZMWRNXWLN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 149.15, ALogP 1.84, HBA 3, HBD 1, PSA 46.26, QED 0.62
Compound (SMILES): COc1ccc2c(O)noc2c1
InChIKey: WVBAYYGFAJXJEX-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 165.15, ALogP 1.54, HBA 4, HBD 1, PSA 55.49, QED 0.7
Compound (SMILES): CCOc1ccc2c(O)noc2c1
InChIKey: IUDHKIGVJJBHFE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 179.17, ALogP 1.93, HBA 4, HBD 1, PSA 55.49, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc2c(O)noc2c1
InChIKey: CTXOGVILPOLLLD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 180.12, ALogP 1.44, HBA 5, HBD 1, PSA 89.4, QED 0.53
Compound (SMILES): Oc1noc2cc(C(F)(F)F)ccc12
InChIKey: LHBGDHWKCNHDBV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 203.12, ALogP 2.55, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): Oc1noc2c(F)c(C(F)(F)F)ccc12
InChIKey: UDYDKBSWNCRPTH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.11, ALogP 2.69, HBA 3, HBD 1, PSA 46.26, QED 0.7
Compound (SMILES): Oc1noc2c(F)cccc12
InChIKey: HHJCSHZCHBARDP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 153.11, ALogP 1.67, HBA 3, HBD 1, PSA 46.26, QED 0.63
Compound (SMILES): Cc1cccc2c(O)noc12
InChIKey: JUNCQBPTXAQOSA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig D-amino acid oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 149.15, ALogP 1.84, HBA 3, HBD 1, PSA 46.26, QED 0.62
Compound (SMILES): CCCc1nccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: AWZHAXNDLDOYLA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.03, ALogP 4.67, HBA 5, HBD 0, PSA 72.27, QED 0.5
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(n2ccnc2)CC1
InChIKey: GRGZUNQGYFFNON-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.95, ALogP 3.72, HBA 5, HBD 0, PSA 72.27, QED 0.62
Compound (SMILES): Cc1nccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: NIMYXAUZJNYXPR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.97, ALogP 4.03, HBA 5, HBD 0, PSA 72.27, QED 0.59
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2ncc[nH]2)CC1
InChIKey: CHOPRGUGIIYHMM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.95, ALogP 3.79, HBA 4, HBD 1, PSA 83.13, QED 0.67
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl
InChIKey: VJBPKNVTOBHLKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 498.24, ALogP 6.59, HBA 4, HBD 1, PSA 50.16, QED 0.44