lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cnc2c(Nc3cccc(C(F)(F)F)c3)nc(NCCN)nc21.Cl
InChIKey: XPUCBIWVODOLJD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.36, ALogP 2.98, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl
InChIKey: ZQBNWMFBOSOOLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity at hERG expressed in HEK293 cells by fluorescence polarization assay
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 401.53, ALogP 2.9, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): COc1ccc2c(CCCN3CCC(C)(C)CC3)cccc2c1.Cl
InChIKey: LNVWJOOKIQHCSE-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 9.04 nM (pChEMBL 8.039999961853027)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c(CCCN3CCC(C)CC3)cccc2c1.Cl
InChIKey: WZULUKFLUXFNJN-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 297.44, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Br.O=[N+]([O-])c1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: JTRHBASFAHQUOY-SZOUEMSFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 294.35, ALogP 3.88, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): CNc1ccccc1CN.Cl.Cl
InChIKey: YEIAUZWEWLKKEP-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 136.2, ALogP 1.19, HBA 2, HBD 2, PSA 38.05, QED 0.64
Compound (SMILES): Cl.Cl.O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1
InChIKey: KVDFJBGTLGPOEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.76, ALogP 5.03, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): Cl.Cl.NCc1ccncc1NC1CC1.O
InChIKey: CLXKAAFBNPIBAC-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.22, ALogP 1.11, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): CC(C)Nc1cnccc1CN.Cl.Cl
InChIKey: JBZOGCYNTQRSBX-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 165.24, ALogP 1.36, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): COc1ccc2c(CCCN3CCCC(C)(C)C3)cccc2c1.Cl
InChIKey: BUEIXMWEXNCJJA-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1CCCCC1.Cl
InChIKey: WIFDUBHOTGWOHJ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 287.45, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1CCCCC1(C)C.Cl
InChIKey: YWBDBKMXHSBVGZ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 315.5, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: OPKGENHMHPEFFZ-RFVHGSKJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibitory concentration was measured against quiescent cell proline dipeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.33, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: UIISQNZRIRZLDV-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibitory concentration was measured against quiescent cell proline dipeptidase
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 457.32, ALogP 2.65, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): Cl.Cl.NCc1ccncc1NC1CCCC1
InChIKey: YNBSFGYHEBSHMR-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 191.28, ALogP 1.89, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(F)c(F)c1
InChIKey: LFCSCRMPUHLZNW-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibitory concentration was measured against quiescent cell proline dipeptidase
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 389.33, ALogP 1.88, HBA 5, HBD 1, PSA 77.04, QED 0.81
Compound (SMILES): CCNc1cncc(N(C)CC)c1CN.Cl.Cl
InChIKey: LXZOQFRJMWFLOS-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 208.31, ALogP 1.43, HBA 4, HBD 2, PSA 54.18, QED 0.77
Compound (SMILES): CCNc1cnccc1CN.Cl.Cl
InChIKey: XGTDVUIFVUXUQZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 151.21, ALogP 0.97, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1ccc(F)c(F)c1
InChIKey: XXMQDMMTTFJRHM-RFVHGSKJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibitory concentration was measured against quiescent cell proline dipeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.33, ALogP 0.86, HBA 5, HBD 1, PSA 77.04, QED 0.91
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCCN1CCCCC1.Cl
InChIKey: ONMIRGKGXHGPHJ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 301.47, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1cc(F)c(F)cc1F
InChIKey: LWXASFUSSRYURK-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibitory concentration was measured against quiescent cell proline dipeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.32, ALogP 1, HBA 5, HBD 1, PSA 77.04, QED 0.84
Compound (SMILES): CCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1ccc(F)c(F)c1)C2.Cl
InChIKey: UAPIDVVUZTYESO-UTONKHPSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibitory concentration was measured against quiescent cell proline dipeptidase
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 349.39, ALogP 1.42, HBA 5, HBD 1, PSA 77.04, QED 0.89
Compound (SMILES): CNc1cncc(NC)c1CN.Cl.Cl
InChIKey: RBGPLCZQGWZUFE-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 166.23, ALogP 0.62, HBA 4, HBD 3, PSA 62.97, QED 0.62
Compound (SMILES): CNc1cncc(N(C)C)c1CN.Cl.Cl
InChIKey: NPIWMZMSLNICMI-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 180.25, ALogP 0.65, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): Br.COc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1OC
InChIKey: RAXSRZNGWGREMZ-SZOUEMSFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 309.41, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCn1cnc2c(Nc3cccc(C#N)c3)nc(NCCN)nc21.Cl
InChIKey: AMZPODGJHRHDDA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 322.38, ALogP 1.83, HBA 8, HBD 3, PSA 117.47, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1CCC(C)CC1.Cl
InChIKey: MMDUVDJKSIREAV-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 5.34 nM (pChEMBL 8.270000457763672)
Descriptors: MW 301.47, ALogP 4.63, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCNc1ccccc1CN.Cl.Cl
InChIKey: WNZJIZYJNVGMDC-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 150.22, ALogP 1.58, HBA 2, HBD 2, PSA 38.05, QED 0.69
Compound (SMILES): CNc1cnccc1CN.Cl.Cl
InChIKey: HMMQZJUGTQTCQX-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 137.19, ALogP 0.58, HBA 3, HBD 2, PSA 50.94, QED 0.63
Compound (SMILES): Cl.Cl.O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: AAUVSTPYMIQTNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro cannabinoid receptor 1 antagonism of [3H]arachidonic acid release by CHO cells
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.76, ALogP 5.03, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1.Cl
InChIKey: AJPGLOWFIBOGMH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Potency against rat Urotensin 2 receptor
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.83, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc2c(CCCCN3CCCC[C@H]3C)cccc2c1.Cl
InChIKey: YSRBSCDOOOUVDH-UNTBIKODSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 311.47, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): Cl.Cl.NCc1ccncc1NC1CCCCC1.O
InChIKey: AQWFDUWRTSQUPU-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 205.3, ALogP 2.28, HBA 3, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): COc1ccc2c(CCCCN3CCCCC3)cccc2c1.Cl
InChIKey: UGIUEUGZYKQXMB-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 297.44, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl
InChIKey: PGYPOBZJRVSMDS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 477.05, ALogP 5.09, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): CCC1=CC2Cc3nc4ccccc4c(NCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: ARWDKHHKHXSVPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes after 45 min incubation
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 572.84, ALogP 9.91, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): CN1CCC(C#N)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: QLVWLIGBNWWDHD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat serotonin transporter
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 269.17, ALogP 3.48, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): Br.Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1
InChIKey: HAGVCKULCLQGRF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 in TCDD-exposed human MCF-7 cells using ethoxyresorufin as substrate after 20 mins in presence of NADPH by spectrofluorimetric analysis
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 286.4, ALogP 3.1, HBA 4, HBD 1, PSA 45.85, QED 0.87
Compound (SMILES): Cc1ccc(C2(C#N)CCN(C)CC2)cc1.Cl
InChIKey: FDTOBXDUUWLUJO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat serotonin transporter
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 214.31, ALogP 2.48, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): CN1CCC(C#N)(c2ccc(I)cc2)CC1.Cl
InChIKey: CDVZPIYMZFFYNG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat serotonin transporter
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 326.18, ALogP 2.78, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): CCOC(=O)C1(c2ccc(I)cc2)CCN(C)CC1.Cl
InChIKey: VOHMHZQXWNJQGG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat serotonin transporter
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 373.23, ALogP 2.82, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CN1CCC(C#N)(c2ccc3ccccc3c2)CC1.Cl
InChIKey: BGOHVVNAGKBHOC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat serotonin transporter
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 250.34, ALogP 3.33, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): Cl.Cl.NCc1c(OCCCCO)cncc1OCCCCO
InChIKey: IUFAYMZNYIQLKY-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of protein-bound lysine binding to Lysyl oxidase of porcine aorta
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 0.84, HBA 6, HBD 3, PSA 97.83, QED 0.52
Compound (SMILES): Cl.Cl.NCc1c(OCCO)cncc1OCCO.O.O.O
InChIKey: NFFQLGUHXNBJHN-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of protein-bound lysine binding to Lysyl oxidase of porcine aorta
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 228.25, ALogP -0.72, HBA 6, HBD 3, PSA 97.83, QED 0.57
Compound (SMILES): Br.C/N=c1/nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: YJYGOWVFDGULLL-YFKNTREVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): Cl.Cl.NCc1ccncc1N(C1CCCC1)C1CCCC1
InChIKey: DKIRVLAKYJAOJV-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 259.4, ALogP 3.23, HBA 3, HBD 1, PSA 42.15, QED 0.9
Compound (SMILES): CCOC(=O)C1(c2ccc3ccccc3c2)CCN(C)CC1.Cl
InChIKey: RRHSRKHOKBKDRY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat serotonin transporter
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 297.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cl.Cl.NCc1ccncc1N
InChIKey: HREWBDQQRCHSNJ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 123.16, ALogP 0.12, HBA 3, HBD 2, PSA 64.93, QED 0.56
Compound (SMILES): COc1ccc2c(CCCCN3CCCC[C@@H]3C)cccc2c1.Cl
InChIKey: YSRBSCDOOOUVDH-LMOVPXPDSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 311.47, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1.Cl.Cl.Cl
InChIKey: QDUDBLVWOSYWID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): CC(C)Nc1cncc(N(C)C(C)C)c1CN.Cl.Cl
InChIKey: GVOMUCQQJILKJG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 236.36, ALogP 2.21, HBA 4, HBD 2, PSA 54.18, QED 0.82
Compound (SMILES): CCCNc1cncc(N(C)CCC)c1CN.Cl.Cl
InChIKey: AOPHNCKCZULMHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat liver Monoamine oxidase A using 5-hydroxytryptamine
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.36, ALogP 2.21, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.Cl
InChIKey: CASCTHHMARGRLB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity determined against human urokinase
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 528.47, ALogP 4.25, HBA 9, HBD 2, PSA 120.03, QED 0.32
Compound (SMILES): Cl.Cl.NCc1ccncc1NC1CCCCCC1.O
InChIKey: MJNVPXPGPUYYAL-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 219.33, ALogP 2.68, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): CCOC(=O)C1(COc2ccc3c(c2)CN(C(=N)N)CC3)CCN(c2ccncc2)CC1.Cl.Cl
InChIKey: IAYDKZSOMLVHLH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 2.56, HBA 6, HBD 2, PSA 104.77, QED 0.41
Compound (SMILES): CN(C)c1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12.Cl
InChIKey: SMEDDEAAKQVMQD-BHQIMSFRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as radioligand expressed in COS-1 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 616.5, ALogP 5.55, HBA 7, HBD 2, PSA 96.45, QED 0.33
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(c4ccncc4)CC3)cc2C1
InChIKey: CFKGZGWGWOWCPG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 2.63, HBA 4, HBD 2, PSA 78.47, QED 0.64
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(c4ccncc4CCC(=O)O)CC3)cc2C1
InChIKey: XSMQIGZOPCQFLS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 2.65, HBA 5, HBD 3, PSA 115.77, QED 0.45
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(c4ccnc5ccccc45)CC3)cc2C1
InChIKey: MGWOVKXWMIMIBW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.54, ALogP 3.78, HBA 4, HBD 2, PSA 78.47, QED 0.5
Compound (SMILES): COC(=O)c1cnccc1N1CCC(COc2ccc3c(c2)CN(C(=N)N)CC3)CC1.Cl.Cl
InChIKey: PDNJEVSFZIYETH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 2.42, HBA 6, HBD 2, PSA 104.77, QED 0.43
Compound (SMILES): CC(=N)N1CCC(COc2ccc3c(c2)CN(C(=N)N)CC3)CC1.Cl.Cl
InChIKey: HVMSTNYSKOMFAU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.45, ALogP 2.03, HBA 3, HBD 3, PSA 89.43, QED 0.58
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCNCC3)cc2C1
InChIKey: FENKNPDJPYKGGF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.4, ALogP 1.32, HBA 3, HBD 3, PSA 74.37, QED 0.58
Compound (SMILES): Cl.NCc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
InChIKey: RRTPXQMDDQMPQL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Concentration required to inhibit [125I]-IL-8 binding towards C-X-C chemokine receptor type 1 of human expressed in CHO cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 370.63, ALogP 3.91, HBA 3, HBD 4, PSA 87.38, QED 0.62
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIKey: RBABMOJRGASPSQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of human platelet aggregation in suspension
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 381.43, ALogP 2.34, HBA 4, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3nc4cc(C(=N)N)ccc4n3CC(=O)NC(C)(C)c3ccccc3)C(=O)c3ccc(C(=O)O)cc3)cc2)CC1.Cl.Cl
InChIKey: WEOZBADKPQNMKE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against Coagulation factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 728.85, ALogP 5.76, HBA 8, HBD 5, PSA 190.72, QED 0.08
Compound (SMILES): Cl.Cl.N=C(N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(OC3CCN(C(=N)N)CC3)cc1)n2CC(=O)NC1CCCCC1
InChIKey: KRKMEPGURXBMCF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against Coagulation factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 693.81, ALogP 4.05, HBA 8, HBD 6, PSA 216.74, QED 0.1
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(CCc3cc4cc(C(=N)N)ccc4o3)cc2)C1.Cl.Cl
InChIKey: JKVUNAKTVYQRSE-FGJQBABTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against Coagulation factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 3.95, HBA 4, HBD 3, PSA 99.33, QED 0.44
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)NC3CCCCC3)cc2)CC1.Cl.Cl
InChIKey: QCXJHSYNNSAJHT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against Coagulation factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.69, ALogP 4.19, HBA 7, HBD 4, PSA 142.34, QED 0.23
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3nc4cc(C(=N)N)ccc4n3CC(=O)NC3CCCCC3)C(=O)c3ccc(C(=O)O)cc3)cc2)CC1.Cl.Cl
InChIKey: DPDGOTYOBVVPNU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against Coagulation factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 692.82, ALogP 5.15, HBA 8, HBD 5, PSA 190.72, QED 0.11
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(Oc2ccc(N(Cc3nc4cc(C(=N)N)ccc4n3CC(=O)NC3CCCCC3)C(=O)c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: NEAXXQWRKJZOQP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against Coagulation factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 686.77, ALogP 5.39, HBA 8, HBD 6, PSA 213.5, QED 0.07
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)NCc3ccccc3)cc2)CC1.Cl.Cl
InChIKey: KBMUOPJLVMVJBG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against Coagulation factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.67, ALogP 4.06, HBA 7, HBD 4, PSA 142.34, QED 0.17
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)NC(C)c3ccccc3)cc2)CC1.Cl.Cl
InChIKey: UPPONXCYQUDFJB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against Coagulation factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.69, ALogP 4.62, HBA 7, HBD 4, PSA 142.34, QED 0.16
Compound (SMILES): Cl.O=C(CN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: HMPWYYVAHHGPJR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for dopamine D4 receptor
Measurement: Ki = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.86, ALogP 4.18, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): COc1ccc(C(C#N)(CCCNC2CCN(CCOc3ccccc3)CC2)C(C)C)cc1OC.Cl
InChIKey: VXTXKVWJAGJIOZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx in the presence of 10 uM nifedipine
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 479.67, ALogP 5.03, HBA 6, HBD 1, PSA 66.75, QED 0.41
Compound (SMILES): Cl.O=C(CCCN1C2CCC1CC(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: DDAJLSNWYGLLBX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for dopamine D4 receptor
Measurement: Ki = 345.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 385.91, ALogP 5.85, HBA 2, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): Cl.NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: BWTNITRRXJVYSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity towards human cloned carbonic anhydrase II
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 212.27, ALogP -0.24, HBA 3, HBD 2, PSA 86.18, QED 0.67
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1ccc(F)cc1
InChIKey: GPXAEWNZUAWATD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for dopamine D4 receptor
Measurement: Ki = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 345.85, ALogP 4.49, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl
InChIKey: QVPSGVSNYPRFAS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3nc4cc(C(=N)N)ccc4n3CC(=O)NCc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(C(=O)O)cc3)cc2)CC1.Cl.Cl
InChIKey: XLABARMQUASCLF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against Coagulation factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 769.69, ALogP 6.33, HBA 8, HBD 5, PSA 190.72, QED 0.07
Compound (SMILES): Cl.O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNC2
InChIKey: YOZDIPFCRSIQFR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of human platelet aggregation in suspension
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 305.33, ALogP 0.6, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): Cl.Cl.NCCCCNCc1c2ccccc2cc2ccccc12
InChIKey: SMKJNUOLUJELSZ-UHFFFAOYSA-N
Target: Putative amino acid permease/transporter (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: D5FGE8
Assay: Inhibition of Trypanosoma cruzi Y trypamastigotes PAT assessed as reduction in [3H]-putrescine uptake after 10 mins by liquid scintillation counting method
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 278.4, ALogP 3.82, HBA 2, HBD 2, PSA 38.05, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(N)(CO)CO)n2)cc1.Cl
InChIKey: YUVOWUVQMVCDFY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Effective concentration against sphingosine 1-phosphate receptor 4 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 345.49, ALogP 3.12, HBA 4, HBD 4, PSA 95.16, QED 0.47
Compound (SMILES): Cl.O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: XBBIDWVISXZYKX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for dopamine D4 receptor
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 360.86, ALogP 4.26, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(N)(CO)COP(=O)(O)O)n2)cc1.Cl
InChIKey: YNSCJMDJHNNOKF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Effective concentration against sphingosine 1-phosphate receptor 2 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 425.47, ALogP 3.24, HBA 5, HBD 5, PSA 141.69, QED 0.24
Compound (SMILES): Cl.NC1CCN(C(=O)CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: DXQWQGUEIGFRHK-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx in the presence of 10 uM nifedipine
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 358.43, ALogP 3.83, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): Cl.O=[N+]([O-])c1ccc2c(c1)C1CNCC2C1
InChIKey: MNUYETBHIOAUGE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of human IMR32 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 204.23, ALogP 1.77, HBA 3, HBD 1, PSA 55.17, QED 0.56
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCC(O)CC1
InChIKey: UNQOQBMLZFRNDI-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 382.47, ALogP 2.51, HBA 8, HBD 3, PSA 99.33, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@@H](C3CC3)CN2)CC1.Cl.Cl
InChIKey: QCTOKJKUSCZSDU-PWSSFSMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 4 receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 583.79, ALogP 3.3, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): COC1CCN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc32)CC1.Cl.Cl
InChIKey: YCOKTTXAXJYZIQ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.5, ALogP 3.17, HBA 8, HBD 2, PSA 88.33, QED 0.57
Compound (SMILES): Cc1cc(N2CCC(COc3ccc4c(c3)CN(C(=N)N)CC4)(C(=O)O)CC2)ccn1.Cl.Cl
InChIKey: PQUJWENQHCYLQU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 2.39, HBA 5, HBD 3, PSA 115.77, QED 0.5
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCC(O)C1
InChIKey: WINATDSCSXJOAU-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 382.47, ALogP 2.51, HBA 8, HBD 3, PSA 99.33, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@@H](C(C)(C)C)CN2)CC1.Cl.Cl
InChIKey: CFUPIPMTRHVHLI-MBLUMGMJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 4 receptor
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 599.84, ALogP 3.93, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1N2C.Cl
InChIKey: UCNVSBQROAIZQM-PTBTZKMRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 371.91, ALogP 4.7, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: BOAUSXZTCGCVMY-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 561.01, ALogP 5.71, HBA 8, HBD 3, PSA 99.33, QED 0.24
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(S(=O)(=O)CC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIKey: DHAXYGGJBZXDOU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.56, ALogP 1.48, HBA 6, HBD 3, PSA 140.68, QED 0.45
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIKey: DNHDFJLOPUODEQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 2.47, HBA 5, HBD 3, PSA 115.77, QED 0.48
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCC2CCCCC21
InChIKey: VGCPUOLHILBVJJ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.56, ALogP 4.71, HBA 7, HBD 2, PSA 79.1, QED 0.54
Compound (SMILES): CCOC(=O)C(c1ccccc1)C1CCCCN1.Cl
InChIKey: ZNSNAOXTBUHNKX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-RTI-55 from Dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cl.Cl.N=C(N)N1CCCc2ccc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIKey: XWPGVOPNFXYHLF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 2.47, HBA 5, HBD 3, PSA 115.77, QED 0.5
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCc2ccccc21
InChIKey: NBFYEOXPJFLFPJ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 414.51, ALogP 4.51, HBA 7, HBD 2, PSA 79.1, QED 0.43
Compound (SMILES): CC(=O)N1CCC(COc2ccc3c(c2)CN(C(=N)N)CC3)CC1.Cl
InChIKey: XJUVYFYAOIJEHA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 1.58, HBA 3, HBD 2, PSA 82.65, QED 0.65
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccncn4)CC3)cc2C1
InChIKey: ZOXQBAKOPWJLCW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 1.48, HBA 6, HBD 3, PSA 128.66, QED 0.5
Compound (SMILES): Cl.Cl.N=C(N)c1ccc2ccc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2c1
InChIKey: TTYPQZRBVIXZJS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 3.27, HBA 5, HBD 3, PSA 112.53, QED 0.43
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccccc3)CC1N2C.Cl
InChIKey: KYZSTRAQAABJLW-JZPCNNKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 138.8 nM (pChEMBL 6.860000133514404)
Descriptors: MW 337.46, ALogP 4.04, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CC(C)[C@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.Cl.Cl
InChIKey: OPCVENRLNSEHOK-PWSSFSMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 4 receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 585.81, ALogP 3.54, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): CC[C@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.Cl.Cl
InChIKey: NUGAYJJEISAXTE-IWVAZBPISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 4 receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 571.78, ALogP 3.3, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): Cl.Cl.OCCN(CCO)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: PHZAZKZUILJQKA-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 386.46, ALogP 1.34, HBA 9, HBD 4, PSA 119.56, QED 0.36
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCC1CN1CCCCC1
InChIKey: UVDPOYWJINGGBD-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.6, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.48
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.Cl
InChIKey: PIFZZHUTNUAVBT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCC(=O)NC1CCNCC1.Cl
InChIKey: JQFRRPWCMNHCAV-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 324.55, ALogP 4.95, HBA 2, HBD 2, PSA 41.13, QED 0.44
Compound (SMILES): Cl.Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc2C1
InChIKey: KTSRPXKURVUNSV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.54, ALogP 2.81, HBA 4, HBD 3, PSA 91.6, QED 0.41
Compound (SMILES): CCOC(=O)C1(COc2ccc3c(c2)CN(C(=N)N)CC3)CCN(c2ccc(C(=N)N)cc2)CC1.Cl.Cl.Cl
InChIKey: CTEYPQURNXWPFE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.6, ALogP 2.45, HBA 6, HBD 4, PSA 141.75, QED 0.27
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCC(N2CCCCC2)CC1
InChIKey: HZJRKSLUJFXSBO-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.6, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.5
Compound (SMILES): Cl.Cl.N#CC1(c2ccccc2)CCN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc32)CC1
InChIKey: IKNIMMFGTQJDGF-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 467.58, ALogP 4.61, HBA 8, HBD 2, PSA 102.89, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(CCC2CCNCC2)CC1.Cl
InChIKey: XOIVJDKSJDFOKW-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.73, ALogP 7.1, HBA 2, HBD 1, PSA 32.34, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(C)CC2)CC1.Cl
InChIKey: GTBLTTHFMZWDKS-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 406.7, ALogP 6.66, HBA 2, HBD 0, PSA 23.55, QED 0.3
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(S(=O)(=O)NC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIKey: KLWCZGUZFUPARW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human Coagulation factor II (thrombin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.54, ALogP 0.74, HBA 6, HBD 4, PSA 152.71, QED 0.38
Compound (SMILES): Cl.Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)cc3)ccc2c1
InChIKey: VNJAOSPLSJJGTL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding affinity for rat estrogen receptor beta
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 457.55, ALogP 7.01, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): CCN(C)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21.Cl.Cl
InChIKey: WNJTYSQODDPEIQ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 340.43, ALogP 3.01, HBA 7, HBD 2, PSA 79.1, QED 0.61
Compound (SMILES): Cl.Cl.OCCC1CCCCN1CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: AMSQNANGLCUQLO-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 410.52, ALogP 3.29, HBA 8, HBD 3, PSA 99.33, QED 0.47
Compound (SMILES): C[C@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.Cl.Cl
InChIKey: QSQPOAQIHWOWKW-DQWWOMFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 4 receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 557.75, ALogP 2.91, HBA 5, HBD 4, PSA 102.57, QED 0.41
Compound (SMILES): CN(C)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21.Cl.Cl
InChIKey: PNDGLSRVSGMIGB-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 326.4, ALogP 2.62, HBA 7, HBD 2, PSA 79.1, QED 0.65