lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3nncc4ccccc34)CC2)cc1
InChIKey: BFISGDFFUCMHHU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 4.28, HBA 4, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): CC(=O)c1cnc(NC(=O)Cc2ccccc2)s1
InChIKey: VEKBCONWMNHNLG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 260.32, ALogP 2.53, HBA 4, HBD 1, PSA 59.06, QED 0.86
Compound (SMILES): CSc1cnc(NC(=O)Cc2ccccc2)s1
InChIKey: BNCYSCHURFNZGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 264.37, ALogP 3.05, HBA 4, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1S2
InChIKey: XDVKKPZOVYWLDP-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 329.25, ALogP 4.59, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1S2
InChIKey: YFRZQRLMBALBGA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 310.42, ALogP 4.43, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CN1CCC(N2CNc3ccc(NC(=O)c4c(F)cc(F)cc4F)cc32)CC1
InChIKey: BBYIBACYQLBDSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Stimulation of [35S]GTP-gamma-S, binding to cloned human 5-hydroxytryptamine 1F receptor expressed in Mouse LM(tk-) cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.41, ALogP 3.64, HBA 4, HBD 2, PSA 47.61, QED 0.84
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: GVTIVFCBPRVRQC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 6.08, HBA 6, HBD 3, PSA 95.07, QED 0.29
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2ccc(O)c(O)c12
InChIKey: RVOUOPDWADMVBA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): COc1cc(O)c2c(=O)c3c(O)c(O)ccc3oc2c1
InChIKey: BDBVOZGRVBXANN-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 274.23, ALogP 2.07, HBA 6, HBD 3, PSA 100.13, QED 0.46
Compound (SMILES): CN1CCC(N2CNc3ccc(NC(=O)c4ccc(F)cc4Cl)cc32)CC1
InChIKey: HORYMJPSJIHJTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.87, ALogP 4.02, HBA 4, HBD 2, PSA 47.61, QED 0.83
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5ccc(C(F)(F)F)cc5)sc4C)CC3)ccc2s1
InChIKey: MJRCPIQPPFELOL-OAQYLSRUSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 562.68, ALogP 5.61, HBA 8, HBD 1, PSA 61.72, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3C)cc2C)cc1
InChIKey: VWAUJIOSZXJQCT-UHFFFAOYSA-N
Target: Basic phospholipase A2 1 (SINGLE PROTEIN), Naja melanoleuca
UniProt: P00599
Assay: In vitro inhibitory concentration against phospholipase A2 of Naja melanoleuca venom
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 344.41, ALogP 5.06, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
InChIKey: BZPNVJGCQPADST-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 486.62, ALogP 4.81, HBA 5, HBD 2, PSA 95.42, QED 0.47
Compound (SMILES): O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: ARMLWLUUIPHVKZ-YNMFNDETSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nnc1Cl
InChIKey: FQHZIEOTTTUGIG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.8, ALogP 3.69, HBA 5, HBD 1, PSA 70.59, QED 0.83
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc4cccnc34)cc2)[C@H]1C(=O)NO
InChIKey: CSQCYVHPHVXICP-JTHBVZDNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.54, ALogP 2.22, HBA 7, HBD 3, PSA 129.06, QED 0.37
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: WRLPDNULTKBYID-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.43, ALogP 4.4, HBA 5, HBD 1, PSA 70.59, QED 0.65
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(C(C)(C)C)cc2)[C@H](C)C1
InChIKey: MUTVLTYWFCZGMI-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 367.5, ALogP 3.83, HBA 4, HBD 1, PSA 61.36, QED 0.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: WXDLZEHDWRMKAW-CLSBGAARSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1145.45
Compound (SMILES): CCCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
InChIKey: UGPTWXFBKIIRLC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 471.64, ALogP 6.93, HBA 3, HBD 0, PSA 38.77, QED 0.3
Compound (SMILES): O=C(Cc1ccc2[nH]cnc2c1)Nc1ncc(C2CCC2)s1
InChIKey: ADBUMAAMWCLEEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 312.4, ALogP 3.47, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(Cc1ccc2ncccc2c1)Nc1ncc(C2CCC2)s1
InChIKey: UERCVNGBBXPFLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 323.42, ALogP 4.14, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
InChIKey: LHCOFWFBZKDXFR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.53, ALogP 5.59, HBA 4, HBD 0, PSA 48, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: IWSJAYHORZHYEM-FXQJVNOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1527.96
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)[C@H](C)C2)c1
InChIKey: CKONHGWQVWTZEX-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 8590.7 nM (pChEMBL 5.070000171661377)
Descriptors: MW 367.5, ALogP 3.83, HBA 4, HBD 1, PSA 61.36, QED 0.88
Compound (SMILES): O=C(Cn1ccc2ccccc21)Nc1ncc(C2CCC2)s1
InChIKey: IHKXIGRVBUPRKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 311.41, ALogP 4, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncc(C2CCC2)s1
InChIKey: CAFCQLWZFWROAD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 273.36, ALogP 4.05, HBA 3, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): CN(CCc1cccs1)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1
InChIKey: JGFFBXAJCQEXOU-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 568.19, ALogP 3.8, HBA 6, HBD 2, PSA 81.91, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)C1CCNCC1
InChIKey: UUPRARKOAAGHQH-GDLZYMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 594.22, ALogP 4.11, HBA 6, HBD 3, PSA 76.71, QED 0.29
Compound (SMILES): COc1cccc2c(=O)c3ccc(O)cc3oc12
InChIKey: FBYCHEZAAUZQDB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 242.23, ALogP 2.66, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): O=C(OCCCF)C1C2CCC(CC1c1ccc(Br)cc1)N2
InChIKey: GBXCFQBRUJWAGV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 370.26, ALogP 3.58, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CN1C2CCC1C(C(=O)OCCF)C(c1ccc(Br)cc1)C2
InChIKey: LEEXJBMYTWENTA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 370.26, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COc1cc(O)c2c(=O)c3cccc(O)c3oc2c1
InChIKey: IQIGECASJMDDMD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 258.23, ALogP 2.37, HBA 5, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): COc1cc(O)c2c(=O)c3cccc(OC)c3oc2c1
InChIKey: IVNMXDMMZVLIRJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 272.26, ALogP 2.67, HBA 5, HBD 1, PSA 68.9, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIKey: MYCZQSHSBITZDH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 3825.8 nM (pChEMBL 5.420000076293945)
Descriptors: MW 373.89, ALogP 3.78, HBA 4, HBD 1, PSA 61.36, QED 0.87
Compound (SMILES): COc1cc(O)c2c(=O)c3ccccc3oc2c1
InChIKey: OLCQJTHIMNTNQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 242.23, ALogP 2.66, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): COc1cc(OC)c2c(=O)c3ccccc3oc2c1
InChIKey: XUJKWTWHRAZVCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.26, ALogP 2.96, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIKey: XSKDODVTPLNVBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.86, ALogP 3.61, HBA 4, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1
InChIKey: JCWJHBJITKQQCY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 4.62, HBA 4, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
InChIKey: BSTGKAROMCRBDW-VWLOTQADSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 515.61, ALogP 3.49, HBA 6, HBD 3, PSA 124.52, QED 0.42
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc4ccncc34)cc2)[C@H]1C(=O)NO
InChIKey: GQVOKPKZCNLEIK-JTHBVZDNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 471.54, ALogP 2.22, HBA 7, HBD 3, PSA 129.06, QED 0.37
Compound (SMILES): COc1ccc2oc3ccccc3c(=O)c2c1
InChIKey: DVZCOQQFPCMIPO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 226.23, ALogP 2.95, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: ZINRXTSRQYUGGF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.43, ALogP 4.52, HBA 4, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2nncc3ccccc23)CC1
InChIKey: NMKYLMOXRWSCMS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.46, ALogP 3.73, HBA 6, HBD 1, PSA 74.25, QED 0.55
Compound (SMILES): O=[As](O)(O)c1ccccc1
InChIKey: LVKZSFMYNWRPJX-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata carbonic anhydrase by stopped flow CO2 hydration assay
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 202.04
Compound (SMILES): COc1cc(O)c2oc3c(C)ccc(OC)c3c(=O)c2c1
InChIKey: CFXQYGGGAWTMSR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 286.28, ALogP 2.98, HBA 5, HBD 1, PSA 68.9, QED 0.73
Compound (SMILES): COc1c(O)cc2oc3c(OC)c(O)ccc3c(=O)c2c1O
InChIKey: YAPFVXIBUYNNQM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 304.25, ALogP 2.08, HBA 7, HBD 3, PSA 109.36, QED 0.62
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)nnc1Cl
InChIKey: JQFMPPPPZICBEC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.92, ALogP 4.09, HBA 4, HBD 1, PSA 61.36, QED 0.84
Compound (SMILES): CNC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
InChIKey: WMBXVDNHHDNYRO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.55, ALogP 5.16, HBA 3, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-VADXEIQXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1442.85
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1
InChIKey: WLJFCEYTIGUBKF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 373.46, ALogP 3.81, HBA 4, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1ncc(C2CCC2)s1
InChIKey: HRDHSMRDGZGSBV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 311.41, ALogP 4.07, HBA 3, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(=O)C1CCCCC1)CC2
InChIKey: RUCZFKFRQISINN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 483.65, ALogP 6.93, HBA 3, HBD 0, PSA 38.77, QED 0.37
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)nnc1Cl
InChIKey: PVCLTPCNVGGBGB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.89, ALogP 3.92, HBA 4, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3nncc4ccccc34)CC2)cc1
InChIKey: PNAWTZIFFHPFJI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 4.11, HBA 4, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1)Nc1ncc(Br)s1
InChIKey: VQDHETXWBIZKEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.18, ALogP 3.09, HBA 3, HBD 1, PSA 41.99, QED 0.95
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)C1CCCNC1
InChIKey: VWCDOUQYWQELEV-BNGNXUGRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 594.22, ALogP 4.11, HBA 6, HBD 3, PSA 76.71, QED 0.29
Compound (SMILES): COc1cccc2c(=O)c3ccccc3oc12
InChIKey: SYEHHMRXODULBY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 226.23, ALogP 2.95, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): Cc1cc2ncn(CC(=O)Nc3ncc(C4CCC4)s3)c2cc1C
InChIKey: BBSYDDJGTACDNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.45, ALogP 4.02, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): COc1cc(/C=C/c2ccccc2)cc(OC)c1
InChIKey: BIYGTLDPTJMNET-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus C2888 AChE using acetylthiocholine iodide as substrate by Ellman's spectroscopic method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccccc2)c1
InChIKey: JVIXPWIEOVZVJC-BQYQJAHWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): CN(C)c1cnc(NC(=O)Cc2ccccc2)s1
InChIKey: CLQAXCBNAYXADJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.35, ALogP 2.39, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): C=C1Cc2cc(OC)ccc2C1=O
InChIKey: JFAIAZBSNVIZOC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 174.2, ALogP 1.99, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): O=c1c2cccc(O)c2oc2cccc(O)c12
InChIKey: APIPFXZYOMIJQG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 228.2, ALogP 2.36, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): O=c1c2ccc(O)cc2oc2c(O)cccc12
InChIKey: TYKHURSBFYCUAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 228.2, ALogP 2.36, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CN1C2CCC1C(C(=O)OCCCF)C(c1ccc(Br)cc1)C2
InChIKey: RXVOLFOXVDRZRI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 384.29, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccnc(Cl)c3)cc2)[C@H]1C(=O)NO
InChIKey: KHAOJBRQDUCAFK-PKOBYXMFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 455.92, ALogP 1.72, HBA 7, HBD 3, PSA 129.06, QED 0.34
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)c1cccnc1
InChIKey: KCOGRZRTHYZEQU-GDLZYMKVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human melanocortin 3 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 588.18, ALogP 4.82, HBA 6, HBD 2, PSA 77.57, QED 0.25
Compound (SMILES): COc1c(O)ccc2c(=O)c3ccccc3oc12
InChIKey: WRPFBSLWEKZESU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 242.23, ALogP 2.66, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)CC2)nnc1Cl
InChIKey: BHGUAVLHZINPKE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 3.54, HBA 6, HBD 1, PSA 74.25, QED 0.7
Compound (SMILES): COc1ccc2c(=O)c3ccccc3oc2c1OC
InChIKey: FRLDTUABMSTGEB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 256.26, ALogP 2.96, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): O=c1c2cccc(O)c2oc2cc(O)cc(O)c12
InChIKey: XESIWQIMUSNPRO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 244.2, ALogP 2.06, HBA 5, HBD 3, PSA 90.9, QED 0.53
Compound (SMILES): CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CCCCNC(=O)OC)oc1=O
InChIKey: SSRFQFZTUQNNET-CMQZKQKJSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A8V2
Assay: In vitro inhibitory activity against RNA polymerase of Escherichia coli
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.55, ALogP 5.24, HBA 6, HBD 2, PSA 105.84, QED 0.2
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2nncc3ccccc23)CC1
InChIKey: ZEGPQYHWMWQQRE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.39, ALogP 4, HBA 4, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): CCCC/C(C)=C/C=C(\C)C(=O)c1c(OC)cc(C(C)CC/C=C/NC(=O)OC)oc1=O
InChIKey: WXDWSNTVDAJCPL-RTCVLHMUSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A8V2
Assay: In vitro inhibitory activity against RNA polymerase of Escherichia coli
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 445.56, ALogP 5.67, HBA 6, HBD 1, PSA 94.84, QED 0.25
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cnc2ccccc2c1
InChIKey: AQAUYHNXROATLO-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 480.57, ALogP 1.43, HBA 7, HBD 4, PSA 136.02, QED 0.4
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: YEWPTPWIJDMARC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 4.25, HBA 6, HBD 1, PSA 74.25, QED 0.52
Compound (SMILES): O=C(O)C[C@H](c1cnc2ccccc2c1)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1
InChIKey: RBSUHEPCSZKVSP-VWLOTQADSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.62, ALogP 4.81, HBA 5, HBD 2, PSA 95.42, QED 0.47
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2nncc3ccccc23)CC1
InChIKey: HEBQWXXASDZURK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.39, ALogP 3.88, HBA 5, HBD 1, PSA 70.59, QED 0.7
Compound (SMILES): Cc1nc2ccc(CC(=O)Nc3ncc(C4CCC4)s3)cc2s1
InChIKey: YZXFATFOBBTPIG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 343.48, ALogP 4.51, HBA 5, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): Cc1cc(Cl)nnc1N1CCN(C(=O)Nc2ccc(C(C)(C)C)cc2)[C@H](C)C1
InChIKey: UYRUGSNDSPDURK-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.94, ALogP 4.48, HBA 4, HBD 1, PSA 61.36, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(N)=O)CC2
InChIKey: GZZRSHXGXPXWFV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.52, ALogP 4.9, HBA 3, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: OLOXFVAQGWREAZ-YXOJZYBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1343.72
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)C(O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIKey: ZDZOTLJHXYCWBA-OBFJEUQQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 807.89, ALogP 3.26, HBA 14, HBD 5, PSA 224.45, QED 0.15
Compound (SMILES): O=C(Cc1cccc2cnccc12)Nc1ncc(C2CCC2)s1
InChIKey: JPWSUSDWOYHFRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 323.42, ALogP 4.14, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(=O)C1CCC1)CC2
InChIKey: HXKCMHWWTYZAIX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 455.6, ALogP 6.15, HBA 3, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)[C@H](C)C2)nnc1Cl
InChIKey: RVHRWZKXTPOGRJ-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 8118.8 nM (pChEMBL 5.090000152587891)
Descriptors: MW 401.94, ALogP 4.48, HBA 4, HBD 1, PSA 61.36, QED 0.81
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)Nc1ncc(C2CCC2)s1
InChIKey: BNARYBDTYNEVER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 324.41, ALogP 4.6, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)C1CCCCN1
InChIKey: PMHXZEPINFOADJ-YPJJGMIRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 594.22, ALogP 4.25, HBA 6, HBD 3, PSA 76.71, QED 0.29
Compound (SMILES): O=c1c2ccccc2oc2cc(O)ccc12
InChIKey: XCJHDJAODLKGLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 212.2, ALogP 2.65, HBA 3, HBD 1, PSA 50.44, QED 0.58
Compound (SMILES): COCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: CPPSVSXPJZEOSH-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 555.14, ALogP 3.76, HBA 6, HBD 2, PSA 73.91, QED 0.33
Compound (SMILES): O=C(Nc1ccc2cnccc2c1)Nc1ncc(C2CCC2)s1
InChIKey: MJMQYAHYXBAAPB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 324.41, ALogP 4.6, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1ccc(Br)cc1)N2
InChIKey: VLIANQRCIMWNHF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 356.24, ALogP 3.19, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1ccc(I)cc1)N2
InChIKey: DRKNLRWFPBQBFH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 403.24, ALogP 3.03, HBA 3, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): COc1ccc2c(=O)c3ccccc3oc2c1
InChIKey: HGWDKWJYTURSFE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.23, ALogP 2.95, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): O=c1c2ccccc2oc2c(O)cccc12
InChIKey: KBQFPPUAIJHDCO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 212.2, ALogP 2.65, HBA 3, HBD 1, PSA 50.44, QED 0.58
Compound (SMILES): NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC12CC3CC(CC(C3)C1)C2
InChIKey: SVJWKICTUSDFHS-DTLRTWKJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitory concentration against mouse fatty acid amide hydrolase
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 437.71, ALogP 8.2, HBA 1, HBD 1, PSA 43.09, QED 0.19
Compound (SMILES): COc1ccc2c(=O)c3cccc(OC)c3oc2c1
InChIKey: GVLLXOQPYWASRT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 256.26, ALogP 2.96, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): COc1cccc2oc3c(O)cccc3c(=O)c12
InChIKey: GCAMSSLNXVYMKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 242.23, ALogP 2.66, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): COc1ccc2c(=O)c3ccccc3oc2c1O
InChIKey: AATWPLNNZKLWEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 242.23, ALogP 2.66, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): Cc1ncccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: OIJUXVJLPZUPIP-AZUAARDMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.5, ALogP 1.38, HBA 7, HBD 3, PSA 129.06, QED 0.46
Compound (SMILES): COc1c(O)cc2oc3c(OC)cccc3c(=O)c2c1O
InChIKey: FSHBRPRDVOJBQZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 288.25, ALogP 2.37, HBA 6, HBD 2, PSA 89.13, QED 0.7
Compound (SMILES): Cc1cc(Cl)nnc1N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)[C@H](C)C1
InChIKey: NVFGLGQDPBZIJS-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 103.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 420.9, ALogP 3.93, HBA 6, HBD 1, PSA 74.25, QED 0.68
Compound (SMILES): CCCC/C=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/NC(=O)OC)oc1=O
InChIKey: RUOQHXICUXBPJX-KUVHXLLHSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A8V2
Assay: In vitro inhibitory activity against RNA polymerase of Escherichia coli
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 417.5, ALogP 4.97, HBA 6, HBD 2, PSA 105.84, QED 0.23
Compound (SMILES): COC(=O)c1c(O)cccc1OCCNc1cccc(-c2cc(C(=O)O)no2)c1
InChIKey: GDNDGFOQLUIHEF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35821
Assay: Binding affinity for mouse protein-tyrosine phosphatase 1B (PTP1B) expressed in COS 7 cells
Measurement: Ki = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 398.37, ALogP 3.02, HBA 8, HBD 3, PSA 131.12, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccccc1)N(C(=O)C1CCC1)CC2
InChIKey: HLNXUXRLLXRITJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.5, ALogP 4.56, HBA 3, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccccc1)N(C(=O)C1CCCCC1)CC2
InChIKey: XVGNAGNYYOTCSW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 407.55, ALogP 5.34, HBA 3, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIKey: DDSSNRNYDRSZOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 176.6 nM (pChEMBL 6.75)
Descriptors: MW 339.44, ALogP 3.26, HBA 4, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)[C@H](C)C2)nnc1Cl
InChIKey: BRPLIJUCKDGXNQ-LLVKDONJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 1623 nM (pChEMBL 5.789999961853027)
Descriptors: MW 420.9, ALogP 3.93, HBA 6, HBD 1, PSA 74.25, QED 0.68
Compound (SMILES): O=C(Nc1ncc(C2CCC2)s1)Nc1cccc2ccncc12
InChIKey: MEWQZVRRNOXYMJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 324.41, ALogP 4.6, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2c(c1)CCCC2
InChIKey: PQYGSGMXFJNDPV-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.65, ALogP 4.53, HBA 5, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: NHVBQFRBOVAUSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 365.36, ALogP 3.16, HBA 4, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CC(C)c1cnc(NC(=O)Cc2ccccc2)s1
InChIKey: IGRZXNLKVUEFDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 260.36, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CCc1cnc(NC(=O)Cc2ccccc2)s1
InChIKey: VXUBVHRAMUWWBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 246.34, ALogP 2.89, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(Nc1ncc(C2CCC2)s1)Nc1cccc2c[nH]nc12
InChIKey: YEWQGDMCRKBFBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 313.39, ALogP 3.93, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): CN1C2CCC1C(C(=O)NCCF)C(c1ccc(I)cc1)C2
InChIKey: TYMDLSGAYXMOMK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 416.28, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.77