lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccc2ncccc2c1.[I-]
InChIKey: JRJSBNMZQDMDED-XFULWGLBSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 227.33, ALogP 3.15, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): Cc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1CC1CCCNC1
InChIKey: FKNVILKOXAKHLQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human recombinant GHSR1a expressed in HEK293F cells assessed as stimulation of [35S]GTP-gamma-S binding relative to ghrelin
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 443.52, ALogP 5.3, HBA 5, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCCCC1
InChIKey: GKDKCXZPVZTKFP-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human wild type PTH1 receptor expressed in SaOS2 cells assessed as inhibition of PTHrP (1-34)-stimulated cAMP production at 3 uM
Measurement: Kd = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 456.59, ALogP 5.86, HBA 4, HBD 2, PSA 76.62, QED 0.49
Compound (SMILES): C[N+](C)(C)CCC#Cc1ccc2ncccc2c1.[I-]
InChIKey: HXDDAMXDZVDGCN-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungarotoxin from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 239.34, ALogP 2.68, HBA 1, HBD 0, PSA 12.89, QED 0.58
Compound (SMILES): NC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: SUCPPONDZMGXRQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 280.25, ALogP 3.86, HBA 1, HBD 2, PSA 55.12, QED 0.86
Compound (SMILES): CCN1CCC[C@H](Cn2c(-c3ccccc3C)nc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1
InChIKey: GXCPGQHYWOEKEE-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DIO from 5HT2c receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.03, ALogP 6.42, HBA 4, HBD 0, PSA 38.13, QED 0.34
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: WELQTBDQZUFHMC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 316.3, ALogP 2.99, HBA 2, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CC(C)c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: MGZJKYTZNDZWJI-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DIO from 5HT2c receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 421.56, ALogP 5.45, HBA 4, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1
InChIKey: FZDFIZKLZMVKGP-HNNXBMFYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 491.73, ALogP 3.72, HBA 5, HBD 3, PSA 113.18, QED 0.45
Compound (SMILES): CC(C)c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: CUZLQNOAHBUAIU-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DIO from 5HT2c receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.02, ALogP 5.96, HBA 4, HBD 0, PSA 38.13, QED 0.49
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)Nc2ccccc2)c1Br)c1ccccc1Cl
InChIKey: IUFFQTTYQLZJMY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.67, ALogP 4.33, HBA 3, HBD 3, PSA 86.88, QED 0.59
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)NCCc2ccncc2)c1Br)c1ccccc1Cl
InChIKey: MZVAASJFMAIFSD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 448.71, ALogP 3.45, HBA 4, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): NC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F
InChIKey: IJERYHSCLRZINL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human wild type Eg5 using varying ATP levels in presence of saturating levels of microtubule by Lineweaver-Burke plot
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 298.24, ALogP 4, HBA 1, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)NCCC2CCN(c3ccncc3)CC2)c1Br)c1ccccc1Cl
InChIKey: ZKUXTWRLIFGGCT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.84, ALogP 4.51, HBA 5, HBD 3, PSA 103.01, QED 0.42
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F
InChIKey: MWFNIZQJNQOVRR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 334.29, ALogP 3.13, HBA 2, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): Cc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ARLXUYKHWSHMLR-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DIO from 5HT2c receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.96, ALogP 5.15, HBA 4, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): CC(C)N1CCC[C@H](Cn2cnc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1
InChIKey: RFABPDMYZRHJJM-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DIO from 5HT2c receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.93, ALogP 4.84, HBA 4, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): Cc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: KYGGFRZALCCXKR-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DIO from 5HT2c receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 485.6, ALogP 6.42, HBA 5, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): CC(C)c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ILNPGICYVIKHNL-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DIO from 5HT2c receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.56, ALogP 5.57, HBA 5, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): Cc1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: FRKXOBMDEXCHHD-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DIO from 5HT2c receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.51, ALogP 4.76, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CC(C)N1CCC[C@H](Cn2cnc3ccc(Oc4ccc(F)cc4)cc3c2=O)C1
InChIKey: KVPCNAOFPBDLEG-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DIO from 5HT2c receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.48, ALogP 4.45, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: GEMSMTTWZNDMSW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 334.29, ALogP 3.13, HBA 2, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1F
InChIKey: FSWMJRIVQDJZRP-HHHXNRCGSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP D130V mutant by ATPase assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 535.06, ALogP 5.73, HBA 5, HBD 1, PSA 81.22, QED 0.3
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: PLVITMXWYNPPHG-JLPGSUDCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE activation
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 528.67, ALogP 7.25, HBA 6, HBD 2, PSA 71.03, QED 0.37
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CO)O2)C(C)=CC(C)(C)N3
InChIKey: QQGISFDJEJMKIL-JAIQZWGSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human GR expressed in NHDFneo cells assessed as inhibition of IL-6 production
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.56, ALogP 6.12, HBA 6, HBD 3, PSA 70.95, QED 0.45
Compound (SMILES): COCc1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UZNBZDTUBTWOBU-MTJSOVHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human GR expressed in NHDFneo cells assessed as inhibition of IL-6 production
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.58, ALogP 6.77, HBA 6, HBD 2, PSA 59.95, QED 0.45
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1COCCO)O2)C(C)=CC(C)(C)N3
InChIKey: CZFMLDUNXATLOW-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human GR expressed in NHDFneo cells assessed as inhibition of IL-6 production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 491.61, ALogP 6.14, HBA 7, HBD 3, PSA 80.18, QED 0.36
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CNCC(F)(F)F)O2)C(C)=CC(C)(C)N3
InChIKey: OZWRZVFUZNYXMF-NHDPSOOVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human GR expressed in NHDFneo cells assessed as inhibition of IL-6 production
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 528.6, ALogP 7.28, HBA 6, HBD 3, PSA 62.75, QED 0.32
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C#N)O2)C(C)=CC(C)(C)N3
InChIKey: UZIJLTBYAYIURJ-JAIQZWGSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human GR expressed in NHDFneo cells assessed as inhibition of IL-6 production
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 442.54, ALogP 6.5, HBA 6, HBD 2, PSA 74.51, QED 0.47
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(O)C(F)(F)F)O2)C(C)=CC(C)(C)N3
InChIKey: MJQKPIOTILTXNU-ODLFYWEKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to MR
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 515.55, ALogP 7.22, HBA 6, HBD 3, PSA 70.95, QED 0.34
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(C)=O)O2)C(C)=CC(C)(C)N3
InChIKey: VMJXNOKTPKNUJR-MTJSOVHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human GR expressed in NHDFneo cells assessed as inhibition of IL-6 production
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 459.57, ALogP 6.83, HBA 6, HBD 2, PSA 67.79, QED 0.42
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1/C(C)=N/O)O2)C(C)=CC(C)(C)N3
InChIKey: KAAJYBMWABCTAG-OBPJPDDVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human GR expressed in NHDFneo cells assessed as inhibition of IL-6 production
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 474.58, ALogP 6.83, HBA 7, HBD 3, PSA 83.31, QED 0.22
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(C)O)O2)C(C)=CC(C)(C)N3
InChIKey: QBUKAFSEUHGMMX-MTJSOVHGSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to MR
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 461.58, ALogP 6.68, HBA 6, HBD 3, PSA 70.95, QED 0.41
Compound (SMILES): CO/N=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: XTLUPLYDVHOHSW-BUZNVXKCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human GR expressed in NHDFneo cells assessed as inhibition of IL-6 production
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 488.61, ALogP 7, HBA 7, HBD 2, PSA 72.31, QED 0.31
Compound (SMILES): CCO/N=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KBVWGNZJBRNUFG-SKOCEMNQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human GR expressed in NHDFneo cells assessed as inhibition of IL-6 production
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 502.64, ALogP 7.39, HBA 7, HBD 2, PSA 72.31, QED 0.28
Compound (SMILES): COC(=O)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: LSUIEOBBDXBMCZ-NDENLUEZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human GR expressed in NHDFneo cells assessed as inhibition of IL-6 production
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 475.57, ALogP 6.41, HBA 7, HBD 2, PSA 77.02, QED 0.43
Compound (SMILES): CC/C=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CAVTYMQSFAIXRJ-AKXZRBJUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human GR expressed in NHDFneo cells assessed as inhibition of IL-6 production
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 485.65, ALogP 8.44, HBA 5, HBD 2, PSA 50.72, QED 0.39
Compound (SMILES): O=C(NCCCO)NC12CC3CC(CC(C3)C1)C2
InChIKey: QADGUCFKHPQVSD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.36, ALogP 1.64, HBA 2, HBD 3, PSA 61.36, QED 0.67
Compound (SMILES): CCOCCOCCOc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: UBOXNQVQQADXLL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 402.54, ALogP 4.21, HBA 4, HBD 2, PSA 68.82, QED 0.58
Compound (SMILES): CCOCCOCCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: YGPOWVXRZIFBIU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 402.54, ALogP 4.21, HBA 4, HBD 2, PSA 68.82, QED 0.58
Compound (SMILES): O=C(Nc1ccc(OCCCN2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: DYGFYDWVTAWNJD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 413.56, ALogP 3.88, HBA 4, HBD 2, PSA 62.83, QED 0.67
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)ccc2[nH]1
InChIKey: LSYSLIJSKJGOJX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 417.43, ALogP 5.18, HBA 5, HBD 4, PSA 117.37, QED 0.36
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2[nH]1
InChIKey: DCFCBTICZZTNCX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.42, ALogP 6.2, HBA 5, HBD 4, PSA 117.37, QED 0.27
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2[nH]1
InChIKey: KADQEUOYNAPXRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 503.41, ALogP 6.34, HBA 5, HBD 4, PSA 117.37, QED 0.24
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)cc2[nH]1
InChIKey: DZCUBLTYHLRLAF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 519.87, ALogP 6.85, HBA 5, HBD 4, PSA 117.37, QED 0.23
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(Oc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2)c1
InChIKey: IDBPJJQGJZOVMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 445.48, ALogP 5.74, HBA 5, HBD 4, PSA 117.37, QED 0.3
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)ccc2[nH]1
InChIKey: MZWXPLVBKPHKNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 496.32, ALogP 5.94, HBA 5, HBD 4, PSA 117.37, QED 0.27
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cc2[nH]1
InChIKey: XOMNBLZPGBTSHU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 451.87, ALogP 5.83, HBA 5, HBD 4, PSA 117.37, QED 0.3
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3)cc2[nH]1
InChIKey: KRAIQVKNMMQTGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 453.41, ALogP 5.46, HBA 5, HBD 4, PSA 117.37, QED 0.32
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(SC(F)(F)F)c4)cc3)cc2[nH]1
InChIKey: DQHFKDYMNMRFQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 517.49, ALogP 6.79, HBA 6, HBD 4, PSA 117.37, QED 0.21
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cccc(SC)c4)cc3)cc2[nH]1
InChIKey: LILVTHVLIRBXAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 463.52, ALogP 5.9, HBA 6, HBD 4, PSA 117.37, QED 0.26
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(N)ccc4F)cc3)cc2[nH]1
InChIKey: KOBWXOJJEJSUST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 450.43, ALogP 4.9, HBA 6, HBD 5, PSA 143.39, QED 0.27
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cccc(C(=O)O)c4)cc3)ccc2[nH]1
InChIKey: GUDLICATRRESCW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.43, ALogP 4.88, HBA 6, HBD 5, PSA 154.67, QED 0.27
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=S)Nc4cccc(C(F)(F)F)c4)cc3)cc2[nH]1
InChIKey: UXYOQWHGYMKOQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 501.49, ALogP 6.36, HBA 5, HBD 4, PSA 100.3, QED 0.24
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(CC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: KCJAPLFLYYZXFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.42, ALogP 5.87, HBA 5, HBD 3, PSA 105.34, QED 0.29
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)ccc2[nH]1
InChIKey: LQCMQMYFSPQXKA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 503.41, ALogP 6.34, HBA 5, HBD 4, PSA 117.37, QED 0.24
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cn3)cc2[nH]1
InChIKey: VSMMGESTZLCGTL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.4, ALogP 5.73, HBA 6, HBD 4, PSA 130.26, QED 0.26
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c[n+]3[O-])cc2[nH]1
InChIKey: XAIJULJJMLLWOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 520.4, ALogP 4.97, HBA 6, HBD 4, PSA 144.31, QED 0.17
Compound (SMILES): CC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)nc3)cc2[nH]1
InChIKey: BDUFSIJFMWAXAX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2/c-fms chimeric protein expressed in mouse 3T3 cells assessed as autophosphorylation level by ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 488.4, ALogP 5.51, HBA 5, HBD 4, PSA 121.03, QED 0.28
Compound (SMILES): COC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: KBJVFZCXZGSCFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.48, ALogP 6.69, HBA 5, HBD 4, PSA 108.14, QED 0.22
Compound (SMILES): COC(=O)Nc1nc2ccc([S+]([O-])c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: ZWWMPZYRVRZFEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 535.48, ALogP 5.71, HBA 5, HBD 4, PSA 131.2, QED 0.19
Compound (SMILES): COC(=O)Nc1nc2ccc(S(=O)(=O)c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: RJOBEDHRAOYOQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 551.48, ALogP 5.38, HBA 6, HBD 4, PSA 142.28, QED 0.25
Compound (SMILES): COC(=O)Nc1nc2ccc(C(=O)c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: ZTNZIYTUYLFXOO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 515.42, ALogP 5.77, HBA 5, HBD 4, PSA 125.21, QED 0.2
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2n1C
InChIKey: PXXIFHQHWGNCHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 517.44, ALogP 6.35, HBA 6, HBD 3, PSA 106.51, QED 0.27
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2n1C
InChIKey: WUFLMFMMXOYRBU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 517.44, ALogP 6.35, HBA 6, HBD 3, PSA 106.51, QED 0.27
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2s1
InChIKey: CLOKCIDZTVIDMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 520.46, ALogP 7.07, HBA 6, HBD 3, PSA 101.58, QED 0.24
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[S+]([O-])CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12
InChIKey: XCDLIMSDFQHQOO-NNEUHNLYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.56, ALogP 5.36, HBA 4, HBD 0, PSA 62.25, QED 0.43
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2o1
InChIKey: LSWBBDJKWCZRAP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 504.4, ALogP 6.6, HBA 6, HBD 3, PSA 114.72, QED 0.26
Compound (SMILES): COC(=O)Nc1cn2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2n1
InChIKey: XXMJXRZJNGKMJK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 503.41, ALogP 6.11, HBA 6, HBD 3, PSA 105.99, QED 0.29
Compound (SMILES): COC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)nc2[nH]1
InChIKey: YZBMZVFTUOENSZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 504.4, ALogP 5.73, HBA 6, HBD 4, PSA 130.26, QED 0.26
Compound (SMILES): COC(=O)Nc1nc2ncc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: NAHMZQCMCNMUAP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 504.4, ALogP 5.73, HBA 6, HBD 4, PSA 130.26, QED 0.26
Compound (SMILES): Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: GKOMRRDSXJXWIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.38, ALogP 5.74, HBA 4, HBD 4, PSA 105.06, QED 0.3
Compound (SMILES): CC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: PSQQJYVAJZSKPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 487.41, ALogP 6.12, HBA 4, HBD 4, PSA 108.14, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3[nH]c(NC(=O)c4ccccc4)nc3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: BUBCSTHPMRUDOR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 549.48, ALogP 7.41, HBA 4, HBD 4, PSA 108.14, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3nc(NC(=O)c4ccccc4-c4ccc[nH]4)[nH]c3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: SPDICIKFASBCHA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 614.56, ALogP 8.4, HBA 4, HBD 5, PSA 123.93, QED 0.12
Compound (SMILES): CCOC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIKey: RUVDQLMHCHLHME-DDBJRRRUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 478.56, ALogP 5.19, HBA 5, HBD 0, PSA 68.73, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3[nH]c(NC(=O)c4ccco4)nc3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: ODKIFGJQIHHLAP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 539.45, ALogP 7, HBA 5, HBD 4, PSA 121.28, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3nc(NC(=O)c4cccnc4)[nH]c3c2)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: WXYYRQNZFXOQGI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 550.47, ALogP 6.8, HBA 5, HBD 4, PSA 121.03, QED 0.17
Compound (SMILES): COCCOCC(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1
InChIKey: NFUYWPLTEOKUJO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 561.49, ALogP 5.76, HBA 6, HBD 4, PSA 126.6, QED 0.14
Compound (SMILES): CN1CCN(CC(=O)Nc2nc3ccc(Oc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cc3[nH]2)CC1
InChIKey: WYSIIHBXZUVHPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 585.56, ALogP 5.34, HBA 6, HBD 4, PSA 114.62, QED 0.22
Compound (SMILES): CN1CCN(CCNc2nc3ccc(Oc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cc3[nH]2)CC1
InChIKey: UPGBUHOFLSJEEI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 571.58, ALogP 5.82, HBA 6, HBD 4, PSA 97.55, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1nc2ccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2s1
InChIKey: MVJOUDCJKKXKMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged human recombinant VEGFR2 expressed in baculovirus
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 540.52, ALogP 6.26, HBA 6, HBD 3, PSA 109.42, QED 0.25
Compound (SMILES): CN(C(=O)Cc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CC[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1
InChIKey: QSWYUUWOWAFPRH-PDQNOIBYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in CHO cells by polarisation binding assay using 384-well plate membranes
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 1127.28
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N3CCCC3)ccc2[nH]1
InChIKey: OGZDIJGRKKACIO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 282.27, ALogP 3.15, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CC1CCCN1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: MJCSHBNDRSZPKR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 3.54, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): C[C@@H]1CC[C@H](C)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: YSOHSFXHNXOZIE-AOOOYVTPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 3.92, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: YSOHSFXHNXOZIE-NXEZZACHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 3.92, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): C[C@@H]1CC[C@H](CO)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: RJQYEUKBEQAJBR-MWLCHTKSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.32, ALogP 2.9, HBA 3, HBD 2, PSA 56.33, QED 0.89
Compound (SMILES): C[C@@H]1CC[C@H](CCl)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: KROLVKONLQIYIJ-MWLCHTKSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.76, ALogP 4.14, HBA 2, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(S)n2N)cs1
InChIKey: NGLJEWVPKWMIAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human cdk2/cyclin E by SPA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 270.34, ALogP 0.29, HBA 8, HBD 3, PSA 98.72, QED 0.55
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccccc1
InChIKey: JRTRLIXGJDPBSC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.31, ALogP 1.42, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: KSYONHWIFPZGSJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.33, ALogP 1.43, HBA 7, HBD 1, PSA 86.11, QED 0.92
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Cl)cc1
InChIKey: OEXSWCFRUVZCEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.75, ALogP 2.07, HBA 6, HBD 1, PSA 76.88, QED 0.94
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Br)cc1
InChIKey: QSVDRGTXPDNZQZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.2, ALogP 2.18, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: WRZAQHCKPITACT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.37, ALogP 1.6, HBA 8, HBD 1, PSA 103.18, QED 0.82
Compound (SMILES): O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: GQAZGSHVSAGDOJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.17, ALogP 3.11, HBA 4, HBD 3, PSA 70.59, QED 0.36
Compound (SMILES): O=C(c1ccc(F)cc1)n1cc(Cl)cn1
InChIKey: FTDJTWUEACFTRX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 224.62, ALogP 2.36, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): COC(=O)c1ccnn1C(=O)c1ccc(Cl)cc1
InChIKey: POSTYOWAJZBEMF-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 264.67, ALogP 2.01, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)n1cc(Cl)cn1
InChIKey: BKMXGSZQEWHCJH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 251.63, ALogP 2.13, HBA 5, HBD 0, PSA 78.03, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)c2ccn(C(=O)c3ccc(F)cc3)n2)c(C)c1
InChIKey: XNRMQSNQFCESPA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 322.34, ALogP 3.56, HBA 4, HBD 0, PSA 51.96, QED 0.69
Compound (SMILES): O=C(c1ccccc1)n1cc([N+](=O)[O-])cn1
InChIKey: DLDKTRBBAKTGJH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 217.18, ALogP 1.48, HBA 5, HBD 0, PSA 78.03, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1)c1ccn(C(=O)c2ccccc2)n1
InChIKey: ZYYMCOZRPAHLRN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 291.31, ALogP 2.82, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)n2cc(Br)cn2)cc1
InChIKey: ZIILQHVFVJLRAB-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 265.11, ALogP 2.64, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)n1cccn1
InChIKey: PPOZMMBGUFTQOQ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 241.08, ALogP 2.88, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1C(=O)c1ccccc1F
InChIKey: INYGHXGUCFFZOM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 249.2, ALogP 1.93, HBA 5, HBD 0, PSA 78.03, QED 0.6
Compound (SMILES): COc1ccccc1OCC(=O)NNC(=O)c1cccs1
InChIKey: IMYKQWRCRSFFBU-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  4696.73 nM (pChEMBL 5.328000068664551)
Descriptors: MW 306.34, ALogP 1.6, HBA 5, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): O=C(c1c(F)cccc1F)n1cc(Br)cn1
InChIKey: PZQVUIJLKBCLOG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 287.06, ALogP 2.61, HBA 3, HBD 0, PSA 34.89, QED 0.81
Compound (SMILES): COC(=O)c1nc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)n[nH]1
InChIKey: UMZFIPHAVPTXOY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.35, ALogP 0.85, HBA 7, HBD 2, PSA 134.35, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1
InChIKey: BJVRKPCYZSFHDT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.32, ALogP 1.7, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)n1cccn1
InChIKey: GVTAPDQOWYWGMM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.71, ALogP 3.19, HBA 5, HBD 0, PSA 60.92, QED 0.73
Compound (SMILES): COc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC
InChIKey: OYKZCMONWDBMLU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 276.29, ALogP 1.91, HBA 6, HBD 0, PSA 62.58, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)n2ccc([N+](=O)[O-])n2)cc1
InChIKey: PQRIEIACDJITID-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 231.21, ALogP 1.79, HBA 5, HBD 0, PSA 78.03, QED 0.58
Compound (SMILES): O=C(c1ccccc1)n1ccc([N+](=O)[O-])n1
InChIKey: MIWUBRDWBKJULS-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 217.18, ALogP 1.48, HBA 5, HBD 0, PSA 78.03, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)n1cc([N+](=O)[O-])cn1
InChIKey: ORXYMBYYSLQOLK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 231.21, ALogP 1.79, HBA 5, HBD 0, PSA 78.03, QED 0.58
Compound (SMILES): Cc1ccccc1C(=O)n1cc(Br)cn1
InChIKey: PNYXHXJNRYYIKD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 265.11, ALogP 2.64, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(C(=O)n2ccc(C)n2)cc1
InChIKey: UESFVOIMQABCRW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 243.27, ALogP 1.84, HBA 4, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): O=C(c1ccccc1Cl)n1cc(Cl)cn1
InChIKey: JPCNAVHGWAJRRU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 241.08, ALogP 2.88, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): O=C(c1cc(F)c(F)cc1Cl)n1cc(Br)cn1
InChIKey: SSRIKTAQJWMPPG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.51, ALogP 3.27, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(C(=O)n2cc(Cl)cn2)cc1
InChIKey: WCECOHLCWVOPOI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 262.74, ALogP 3.52, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Cl
InChIKey: NTPKEXXMJVFTKE-UHFFFAOYSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97687
Assay: Inhibition of rat NTPDase1 expressed in CHO cells using ATP as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by malachite green reagent-based assay
Measurement: IC50 = 22360 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.13, ALogP 3.5, HBA 3, HBD 0, PSA 34.89, QED 0.79