lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cl.O=C(OCCN1CCN(c2ncccn2)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: WXPOOOQBBMWZRW-QGGJMNNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against rat limbic tissue Dopamine receptor D2
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 370.5, ALogP 2.36, HBA 6, HBD 0, PSA 58.56, QED 0.74
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
InChIKey: GURKHSYORGJETM-WAQYZQTGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 586.69, ALogP 4.09, HBA 9, HBD 1, PSA 114.2, QED 0.36
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)NCC3CCCCC3)cc2)CC1.Cl.Cl
InChIKey: RRCMSIYJYVRPIZ-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 559.72, ALogP 4.44, HBA 7, HBD 4, PSA 142.34, QED 0.21
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CC/N=C(\S)NNCCN2CCOCC2)cc1
InChIKey: QTRAKZQKGFRFDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.53, ALogP -0.41, HBA 6, HBD 4, PSA 109.05, QED 0.16
Compound (SMILES): Cl.Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(Cc4ccccn4)CC3)cc2C1
InChIKey: VYWHMCGZKCKUGF-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 379.51, ALogP 2.62, HBA 4, HBD 2, PSA 78.47, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1CCC(C)(C)CC1.Cl
InChIKey: FVRFZRHDQQGELR-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 = 5.39 nM (pChEMBL 8.270000457763672)
Descriptors: MW 315.5, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cl.O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: HSEQUIRZHDYOIX-ZOWNYOTGSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor from rat brain homogenates
Measurement: Ki = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCOC(=O)C1(c2ccc(C)cc2)CCN(C)CC1.Cl
InChIKey: FUKKHCDZOPJNBI-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 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 261.37, ALogP 2.52, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)cc2)CCN(C)CC1.Cl
InChIKey: DEKRJQMFOHTRRN-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 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 281.78, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: PNXSHNOORJKXDW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): Cl.O=C(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: LAWPMOMIKNXPOE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for dopamine D4 receptor
Measurement: Ki = 176.8 nM (pChEMBL 6.75)
Descriptors: MW 351.47, ALogP 5.2, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): Cl.Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(Cc4ccncc4)CC3)cc2C1
InChIKey: QLPLZNLZKLMRHR-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 379.51, ALogP 2.62, HBA 4, HBD 2, PSA 78.47, QED 0.62
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)N3CCCCC3)cc2)CC1.Cl.Cl
InChIKey: XWVLGLGOLBHXTD-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 531.66, ALogP 3.75, HBA 7, HBD 3, PSA 133.55, QED 0.3
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(c4ccncc4C(=O)O)CC3)cc2C1
InChIKey: GHQIRRAMBQLDCN-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 409.49, ALogP 2.33, HBA 5, HBD 3, PSA 115.77, QED 0.51
Compound (SMILES): Br.N=C(N)SCCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: FJQLQQSUKIIOJC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibitory concentration against recombinant human Protein kinase C alpha
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 419.51, ALogP 3.14, HBA 6, HBD 4, PSA 113, QED 0.2
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)CN1C.Cl.Cl
InChIKey: JGGCXGAPTAQBEJ-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 585.81, ALogP 3.64, HBA 5, HBD 3, PSA 93.78, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Effective concentration in [3H]thymidine uptake assay by CHO dhfr- mutant cells expressing human D3 receptor
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Cl.Cl.N=C(N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(OC3CCNC3)cc1)n2CC(=O)NC1CCCCC1
InChIKey: QWEFWJJNZRVEJU-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 637.74, ALogP 4.06, HBA 8, HBD 5, PSA 175.66, QED 0.12
Compound (SMILES): Cl.O=C(CCCN1C2CCC1CC(O)(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: RMASMVQBPUHBKK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for dopamine D4 receptor
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 367.46, ALogP 4.3, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)NCc3ccc(Cl)c(Cl)c3)cc2)CC1.Cl.Cl
InChIKey: LDOMSMZETFLSGL-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 622.56, ALogP 5.36, HBA 7, HBD 4, PSA 142.34, QED 0.14
Compound (SMILES): Cl.Cl.N=C(N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(OC3CCN(C(=N)NCc4ccccc4)CC3)cc1)n2CC(=O)NC1CCCCC1
InChIKey: MGQLQJDBKBVXFZ-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 783.93, ALogP 5.88, HBA 8, HBD 6, PSA 202.75, QED 0.06
Compound (SMILES): Cl.Cl.Cl.NCCCCNCCCCNCc1c2ccccc2cc2ccccc12
InChIKey: FFNCESDKTJOTTA-UHFFFAOYSA-N
Target: Putative amino acid permease/transporter (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: D5FGE8
Assay: Inhibition of Trypanosoma cruzi Y epimastigotes PAT assessed as reduction in [3H]-putrescine uptake after 10 mins by liquid scintillation counting method
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.52, ALogP 4.19, HBA 3, HBD 3, PSA 50.08, QED 0.36
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C.Cl
InChIKey: VGGVUPJLXJREPN-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 373.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(N)(CO)COP(O)(O)=S)n2)cc1.Cl
InChIKey: OFJKBMXVADGQHW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Effective concentration against sphingosine 1-phosphate receptor 3 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.53, ALogP 3.35, HBA 5, HBD 5, PSA 124.62, QED 0.24
Compound (SMILES): COC(=O)C(c1ccccc1)C1CCCCN1.Cl
InChIKey: JUMYIBMBTDDLNG-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 = 121.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCn1c(COc2ccc(OC3CCN(C(C)=N)CC3)cc2)nc2cc(C(=N)N)ccc21.Cl.Cl
InChIKey: JKNHXPPXKNMBCT-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 434.54, ALogP 3.76, HBA 6, HBD 3, PSA 113.24, QED 0.39
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3nc4cc(C(=N)N)ccc4n3CC(=O)Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(C(=O)O)cc3)cc2)CC1.Cl.Cl
InChIKey: AWRFHZWQZGLCGN-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 755.66, ALogP 6.65, HBA 8, HBD 5, PSA 190.72, QED 0.07
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1
InChIKey: WYPCAADYLCQYEV-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 366.47, ALogP 3.54, HBA 7, HBD 2, PSA 79.1, QED 0.62
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: XRZTUFUXVHJHAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes after 45 min incubation
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 565.21, ALogP 9.4, HBA 4, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1c1ccccc1
InChIKey: LBKBWMUBCGQTJY-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.57, ALogP 5.28, HBA 7, HBD 2, PSA 79.1, QED 0.36
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)NCCCc3ccccc3)cc2)CC1.Cl.Cl
InChIKey: YUIGTTBZQZXYSP-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 581.72, ALogP 4.49, HBA 7, HBD 4, PSA 142.34, QED 0.11
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3nc4cc(C(=N)N)ccc4n3CC(=O)NC3CCCCC3)C(=O)c3ccc(C(=O)O)cc3)cc2)C1.Cl.Cl
InChIKey: DJMKSZUKDFABMZ-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 678.79, ALogP 4.76, HBA 8, HBD 5, PSA 190.72, QED 0.11
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)CN1C.Cl.Cl
InChIKey: JGGCXGAPTAQBEJ-WUBJFWIESA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.81, ALogP 3.64, HBA 5, HBD 3, PSA 93.78, QED 0.43
Compound (SMILES): Br.Oc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: NMTFVXWUQNYZCZ-SZOUEMSFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 265.36, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.Cl
InChIKey: QNSWMJYOGMUVGO-FGTJEPSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.55, ALogP 2.77, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): COc1ccc2c(CCCCN3CCC[C@@H](C)C3)cccc2c1.Cl
InChIKey: YFLXATJUWJQEAU-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 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: SBCQROHVKDLYNL-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 439.33, ALogP 2.51, HBA 5, HBD 1, PSA 77.04, QED 0.73
Compound (SMILES): CCOC(=O)C1(c2ccc(F)cc2)CCN(C)CC1.Cl
InChIKey: DXWAUWGHBDECMU-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 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 265.33, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCOC(=O)CCc1cnccc1N1CCC(COc2ccc3c(c2)CN(C(=N)N)CC3)CC1.Cl.Cl
InChIKey: KMQMKOUILIMOFW-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 465.6, ALogP 3.12, HBA 6, HBD 2, PSA 104.77, QED 0.35
Compound (SMILES): CN1CCC(C#N)(c2ccc(Cl)cc2)CC1.Cl
InChIKey: FLVSFVCLVOZNFK-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 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 234.73, ALogP 2.83, HBA 2, HBD 0, PSA 27.03, QED 0.75
Compound (SMILES): COc1ccc2c(CCCN3CCCCC3(C)C)cccc2c1.Cl
InChIKey: FWROVYVDJQAXNZ-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 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 311.47, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Br.Clc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: WSANWTPUYUTUMS-SZOUEMSFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIKey: HJLXNLBQDJTWMR-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 409.49, ALogP 2.08, HBA 5, HBD 3, PSA 115.77, QED 0.51
Compound (SMILES): C[C@@H]1O[C@@H](OC2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@H](N)[C@@H]1O.Cl
InChIKey: RHTUTZGRNYWSRC-IIHRYPPESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 529.5, ALogP -0.3, HBA 12, HBD 7, PSA 217.07, QED 0.22
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCN(C)CC1.Cl
InChIKey: YQWDCXXYJMCJIM-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 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 316.23, ALogP 3.52, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Br.Oc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1O
InChIKey: XVBXWCZDWVVCOR-UFUZRDLVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 281.36, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Cl.Cl.NCc1ccncc1NCC1CCCCC1.O
InChIKey: IZOUMOBLBAFPDB-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 219.33, ALogP 2.53, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCCCNCC1CCN(CCN)CC1.Cl
InChIKey: NEJJERUNZVZABQ-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 367.67, ALogP 5.34, HBA 3, HBD 2, PSA 41.29, QED 0.32
Compound (SMILES): Cl.Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(Cc4cccc(N)c4)CC3)cc2C1
InChIKey: BEVJDJBLAAZZJI-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): C[C@H](N)C(=O)N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21.Cl
InChIKey: TWZDLCLCMKMJPE-OAOSNHGPSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Inhibition of [3H]LY-341,495 binding to recombinant human mGlu3 receptors
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.26, ALogP -0.99, HBA 4, HBD 4, PSA 129.72, QED 0.51
Compound (SMILES): COC1CCCN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc32)C1.Cl.Cl
InChIKey: ALXKTOORJOWMFS-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.5, ALogP 3.17, HBA 8, HBD 2, PSA 88.33, QED 0.57
Compound (SMILES): Cl.O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCC(c2ncccn2)CC1
InChIKey: FPIDFCBZPLHTRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 412.92, ALogP 4.01, HBA 5, HBD 0, PSA 58.56, QED 0.53
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: SOYCXNMNAAWION-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes after 45 min incubation
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 599.65, ALogP 10.05, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: PRJJOQRCCWATMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes after 45 min incubation
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 613.68, ALogP 10.44, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): C[C@H](N)P(=O)(O)CC[C@H](N)C(=O)O.Cl
InChIKey: UQLYWMMBBDDWEV-JBUOLDKXSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Binding affinity towards glutamine synthetase
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 210.17, ALogP -0.64, HBA 4, HBD 4, PSA 126.64, QED 0.45
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@H](O)[C@H]2O
InChIKey: CXPGXICNBPAFLM-NTZOAZHJSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 411.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: UEXFFHIINNLMMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes after 45 min incubation
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 627.7, ALogP 10.83, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): Cl.Oc1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: MHBKQKPIKVVTEB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding affinity for rat estrogen receptor beta
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 453.58, ALogP 6.37, HBA 4, HBD 2, PSA 52.93, QED 0.34
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@H]2O
InChIKey: CXPGXICNBPAFLM-DOQJBZNFSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 165.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: FAAMYLDTDPTTJM-HCZGCVOOSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@H](O)[C@@H]2O
InChIKey: CXPGXICNBPAFLM-KYWHEZRXSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(SCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIKey: PWNFWVQXTCNWDX-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 425.56, ALogP 2.8, HBA 5, HBD 3, PSA 106.54, QED 0.38
Compound (SMILES): CCN(CC)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21.Cl.Cl
InChIKey: SAZUUIKZGREQBS-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.46, ALogP 3.4, HBA 7, HBD 2, PSA 79.1, QED 0.57
Compound (SMILES): Cl.Cl.Fc1ccc2c(C3CCN(CCCN4CCCCC4)CC3)c[nH]c2c1
InChIKey: CBVIZALJZCCOHS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from adrenergic alpha-1B receptor in rat liver membranes
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 343.49, ALogP 4.36, HBA 2, HBD 1, PSA 22.27, QED 0.87
Compound (SMILES): COC[C@H](C)Nc1cc(-c2ccoc2)nc(-n2cnc3ccncc32)n1.Cl
InChIKey: HYIZYKALRRUCKV-YDALLXLXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 350.38, ALogP 2.92, HBA 8, HBD 1, PSA 90.89, QED 0.57
Compound (SMILES): Br.Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: XKZMFZKOOHQOSQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): C[C@H]1C[C@H](c2ccccc2)[C@H]2CCCCN2C1.Cl
InChIKey: QQTXLTPHSYWORY-QALYCTJVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 229.37, ALogP 3.66, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C[C@@H]1C[C@H](c2ccccc2)[C@H]2CCCCN2C1.Cl
InChIKey: QQTXLTPHSYWORY-MNZKWVQWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 229.37, ALogP 3.66, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: UURYSRCSQNHZBX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in rat cortical membrane
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 527.77, ALogP 6.95, HBA 3, HBD 0, PSA 9.72, QED 0.28
Compound (SMILES): Cl.O=C1CC[C@H](c2ccccc2)[C@H]2CCCCN12
InChIKey: QFJINAGKKNSIHH-DTPOWOMPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 229.32, ALogP 2.95, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: WGUYPESPPJOOPZ-YCBFMBTMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of radio-isotope labeled MIP1-alpha binding to human recombinant CCR5
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 481.73, ALogP 5.33, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIKey: LRAMPPKCUBOSQB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma receptor
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 483.65, ALogP 3.89, HBA 5, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccccc1)CC2.Cl
InChIKey: RXHXXXJOMBRUHW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of radio-isotope labeled MIP1-alpha binding to human recombinant CCR5
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 385.55, ALogP 3.19, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: MDNFGYZWOYCKLC-SNYZSRNZSA-N
Target: Tryptase (SINGLE PROTEIN), Mus musculus
UniProt: Q02844
Assay: Inhibition of mouse tryptase
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 599.49, ALogP 5.84, HBA 7, HBD 2, PSA 120.34, QED 0.14
Compound (SMILES): Cl.Cl.Fc1ccc2[nH]cc(C3CCN(CCCN4CCCCC4)CC3)c2c1
InChIKey: ZYNFHHUKQNDRHS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from adrenergic alpha-1A receptor in rat submaxillary gland membranes
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.49, ALogP 4.36, HBA 2, HBD 1, PSA 22.27, QED 0.87
Compound (SMILES): Cl.Oc1nc(O)c(Br)c(N2CCCCC2)n1
InChIKey: HCZJSIUBPDRQDF-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 274.12, ALogP 1.64, HBA 5, HBD 2, PSA 69.48, QED 0.81
Compound (SMILES): Cl.O=C(CCc1ccc(Cl)cc1)Cn1ccnc1
InChIKey: UTDYYCBSVYQZFM-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO2
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 248.71, ALogP 2.74, HBA 3, HBD 0, PSA 34.89, QED 0.82
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C2(CCN(Cc3ccccc3)CC2)N(Cc2ccccc2)C1=O.Cl
InChIKey: GDYQIHVIAMOQAD-BQAIUKQQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human recombinant CCR2 expressed in CHO cells assessed as inhibition of human MCP1-stimulated calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.57, ALogP 3.59, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CCOc1ccccc1C[C@@H](c1ccccc1)N1CCNCC1.Cl
InChIKey: YIQFFQJVNKNCNB-FYZYNONXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): C=CCOc1ccc(CN2CCC3(CC2)C(=O)NC(CC2CCCCC2)C(=O)N3CCCC)cc1.Cl
InChIKey: LUICBGOOMRHDJG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of radio-isotope labeled MCP1 binding to human recombinant CCR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.68, ALogP 4.68, HBA 4, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): CCCC1CNC(=O)C12CCN(C1(c3ccccc3)CCCCC1)CC2.Cl
InChIKey: PDZBCTKMGZGENP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 354.54, ALogP 4.47, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIKey: KAFXCXGMNHARKK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of radio-isotope labeled SDF1-alpha binding to human recombinant CXCR4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 2.97, HBA 5, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(OC)cc1)CC2.Cl
InChIKey: SYIKSULLXOWBFG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of radio-isotope labeled MCP1 binding to human recombinant CCR2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.64, ALogP 4.13, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: FAAMYLDTDPTTJM-DNFJNHEJSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 6.56 nM (pChEMBL 8.180000305175781)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): Cl.Oc1nc(O)c(Br)c(N2CCCC2)n1
InChIKey: HCZDCIQRYBCTTA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 260.09, ALogP 1.25, HBA 5, HBD 2, PSA 69.48, QED 0.79
Compound (SMILES): C[C@@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: UWYBMGBXHNOTPP-CACIRBSMSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(N)CC1.Cl
InChIKey: ONHNBIJUXITAAZ-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 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.55, ALogP 5.03, HBA 2, HBD 1, PSA 46.33, QED 0.48
Compound (SMILES): Cl.Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
InChIKey: RQKQFZSVSLCAGX-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.77, ALogP 2.91, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): Cl.Nc1nc(O)nc(O)c1Cl
InChIKey: LZWPDUHEHWOBPF-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 161.55, ALogP 0.12, HBA 5, HBD 3, PSA 92.26, QED 0.5
Compound (SMILES): Cl.Cl.Oc1nc(O)c(Br)c(N2CCN(c3nc(O)nc(O)c3Br)CC2)n1
InChIKey: BVIUNZBCLRRMRV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.07, ALogP 0.94, HBA 10, HBD 4, PSA 138.96, QED 0.51
Compound (SMILES): C=C(CNN)c1ccccc1C.Cl
InChIKey: GUXCJXFXPCHATB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 162.24, ALogP 1.47, HBA 2, HBD 2, PSA 38.05, QED 0.52
Compound (SMILES): Cl.OC(CCc1ccc(Cl)cc1)Cn1ccnc1
InChIKey: FOWKIYODNNRJDZ-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.73, ALogP 2.53, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): Cl.Oc1nc(O)c(Cl)c(NC2CC2)n1
InChIKey: VVVWFEWNXBIOQI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 201.61, ALogP 1.12, HBA 5, HBD 3, PSA 78.27, QED 0.67
Compound (SMILES): Cl.OCC1CCCCN1c1nc(O)nc(O)c1Cl
InChIKey: KNRYPVUQSFQXTE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.69, ALogP 0.89, HBA 6, HBD 3, PSA 89.71, QED 0.73
Compound (SMILES): CC(C)C[C@H]1NC(=O)C2(CCN(Cc3ccccc3)CC2)N(Cc2ccccc2)C1=O.Cl
InChIKey: GDYQIHVIAMOQAD-GNAFDRTKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human recombinant CCR2 expressed in CHO cells assessed as inhibition of human MCP1-stimulated calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.57, ALogP 3.59, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): Cl.Cl.O=C(NCCCCCCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: FEFHNBVVBRNOSG-HOBTVGDQSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human alpha 2b-adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 803.11, ALogP 6.92, HBA 6, HBD 6, PSA 136.72, QED 0.09
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCCOC)c1)C(C)C.Cl
InChIKey: ITFJNZSBGSALJR-XYUKMIKUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 494.72, ALogP 4.34, HBA 6, HBD 3, PSA 103.04, QED 0.25
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC(C)CN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: SXOXUNIXOWTRME-GEQUYIRSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 579.82, ALogP 3.5, HBA 8, HBD 3, PSA 115.51, QED 0.21
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12.Cl
InChIKey: VOUDEIAYNKZQKM-MYHMWQFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110-beta expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 452.29, ALogP 2.97, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): Brc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1.Cl
InChIKey: YSOWYXRHOAXXTG-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Inhibition of human recombinant HO-1 by spectrometry based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.22, ALogP 3.02, HBA 4, HBD 0, PSA 36.28, QED 0.84
Compound (SMILES): Cl.Fc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
InChIKey: VJXQSZIMPOQEED-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.31, ALogP 2.4, HBA 4, HBD 0, PSA 36.28, QED 0.84
Compound (SMILES): CCCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC)C(C)C)ccc1OC.Cl
InChIKey: RGKHJEZHLAZQCB-XYUKMIKUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 478.72, ALogP 5.1, HBA 5, HBD 3, PSA 93.81, QED 0.26
Compound (SMILES): CC[C@@]1(O)CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
InChIKey: LRCULZAWINWEES-UATJXVQHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cl.O=C(CCc1ccc(I)cc1)Cn1ccnc1
InChIKey: WQTALIXHFQZEQN-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 340.16, ALogP 2.69, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)c1nc(-c2cnc3ccc(Cl)cn23)cs1.Cl
InChIKey: NGSLMMWRXDECKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human PI3K p110-beta by SPA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.89, ALogP 4.16, HBA 8, HBD 0, PSA 107.47, QED 0.35
Compound (SMILES): Cl.O[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1
InChIKey: ZYCQOOTTYWMTMZ-RFMLDLTKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 231.34, ALogP 2.39, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cl.O=C1CCN2CCCC[C@@H]2[C@H]1c1ccccc1
InChIKey: CKWNAZCAURZZPK-SWYZXDRTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 229.32, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)O)C(C)C)ccc1OC.Cl
InChIKey: HCFZIPWWYLPCLF-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.67, ALogP 3.01, HBA 7, HBD 4, PSA 140.34, QED 0.21
Compound (SMILES): Cl.O=C(CCc1ccc(F)cc1)Cn1ccnc1
InChIKey: XROWSPZAJWXSLR-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 232.26, ALogP 2.22, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CCCCN1C(=O)[C@H]([C@@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: MNIKGZYFLQZIHV-CCQIZPNASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 493.65, ALogP 3.96, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): Cl.O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: LFVPBERIVUNMGV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of MCP1-induced cell migration in U937 cells expressing CCR2 by chemotaxis assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc[nH]3)C2)cc1.Cl
InChIKey: SIMXRDZANIJQLF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver MAOA
Measurement: Ki = 60770 nM (pChEMBL 4.21999979019165)
Descriptors: MW 360.49, ALogP 4.87, HBA 2, HBD 2, PSA 43.42, QED 0.65
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIKey: QZNGTGMIDAWLPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110-beta expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.38, ALogP 2.9, HBA 6, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): CC[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
InChIKey: XJNKFUUVWLYXGD-DYWKTHLTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3cn(CC(=O)O)cn3)c2)N=C(C2CCCCC2)c2ccccc21.Cl
InChIKey: ZPXGCUDEXQNDBK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 598.7, ALogP 5.42, HBA 7, HBD 2, PSA 137.2, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2ccc3ncn(CC(=O)O)c3c2)N=C(C2CCCCC2)c2ccccc21.Cl
InChIKey: YDDMBBFQMUHJRV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in CHOK1 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 572.67, ALogP 4.9, HBA 7, HBD 2, PSA 137.2, QED 0.39
Compound (SMILES): C#CC(CN)c1ccc(Oc2ccccc2)cc1.Cl
InChIKey: YNQXUMJCYZGWED-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 237.3, ALogP 3.15, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1ccc2cccc(CCCN3CCN(C4CCCCC4)CC3)c2c1.Cl
InChIKey: JCFGYMMZVMTPBO-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]emopamil from Delta-(8)-Delta-(7) sterol isomerase in guinea pig liver membrane
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 366.55, ALogP 4.73, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): Cl.N[C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: BIPTYAJUBCKRSI-YNDBEVAQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 392.38, ALogP 2.72, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
InChIKey: DJSOHWCDIVRKMG-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.69, ALogP 3.95, HBA 6, HBD 3, PSA 103.04, QED 0.28
Compound (SMILES): CC1(C)CCCN(CCCCCn2c3ccccc3c3ccccc32)C1.Cl
InChIKey: LEYFXHPAZPRPEB-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]emopamil from Delta-(8)-Delta-(7) sterol isomerase in guinea pig liver membrane
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 348.53, ALogP 6.09, HBA 2, HBD 0, PSA 8.17, QED 0.49
Compound (SMILES): CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: UXAMBBJHHKLTIB-SNYZSRNZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.65, ALogP 4.99, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CCN1CCCC[C@@H]1[C@H](CO)c1ccccc1.Cl
InChIKey: SXBGSGKJIAMWDZ-CTHHTMFSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 233.35, ALogP 2.64, HBA 2, HBD 1, PSA 23.47, QED 0.86