lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc4c(c3)-c3ccccc3C4=O)CC1)C(=O)OC2.Cl
InChIKey: ZMSOMBNLUBTAHH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 481.55, ALogP 4.77, HBA 5, HBD 1, PSA 78.95, QED 0.45
Compound (SMILES): COCc1ccsc1C(=CCCN1CCCCC1C(=O)O)c1sccc1COC.Cl
InChIKey: DXTBBRGIJZMBHU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 435.61, ALogP 4.86, HBA 6, HBD 1, PSA 59, QED 0.58
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCC=C(c2sccc2COc2cccc3ccccc23)c2sccc2COc2cccc3ccccc23)C1
InChIKey: MKWZLSVYQMGXOJ-VNUFCWELSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 659.87, ALogP 9.89, HBA 6, HBD 1, PSA 59, QED 0.14
Compound (SMILES): Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccccc3)CC1)C(=O)OC2.Cl
InChIKey: XPDQHUUKMBHHOT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 3.55, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): Cl.Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(Cc4cccc(N)c4)CC3)cc2C1
InChIKey: BEVJDJBLAAZZJI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Inhibition of [3H]LY-341,495 binding to recombinant human mGlu2 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 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.5, ALogP 3.17, HBA 8, HBD 2, PSA 88.33, QED 0.57
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCN(CC)CC)c2)c2cccnc21.Cl.Cl
InChIKey: CMQVKZLUWIIEQN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against ACAT in rat macrophages
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 640.87, ALogP 8.45, HBA 7, HBD 3, PSA 114.51, QED 0.09
Compound (SMILES): Cl.O=C(O)C1CCCCN1CCC=C(c1sccc1COCc1ccccc1)c1sccc1COCc1ccccc1
InChIKey: AIRMBTXFLIHNMI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 587.81, ALogP 8, HBA 6, HBD 1, PSA 59, QED 0.16
Compound (SMILES): Cl.O=C(O)C1CCN(CCC=C(c2sccc2COCc2ccccc2)c2sccc2COCc2ccccc2)CC1
InChIKey: SVAQFYCHPQILEH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 587.81, ALogP 7.86, HBA 6, HBD 1, PSA 59, QED 0.16
Compound (SMILES): Cl.O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCC(c2ncccn2)CC1
InChIKey: FPIDFCBZPLHTRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor in rat hippocampus membrane using [3H]-8-OH-DPAT as radioligand
Measurement: IC50 = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 412.92, ALogP 4.01, HBA 5, HBD 0, PSA 58.56, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2-3)CC1.Cl
InChIKey: CWDXDUCVBHFWND-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 481.55, ALogP 4.77, HBA 5, HBD 1, PSA 78.95, QED 0.45
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)ccc(N)c2C(C)C)c(-c2cccc(OCCCO)c2)c2cccnc21.Cl
InChIKey: KQQZBLHBIKXMEC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against ACAT in rat macrophages
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 585.75, ALogP 7.1, HBA 7, HBD 4, PSA 131.5, QED 0.1
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
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
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
Measurement: IC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 613.68, ALogP 10.44, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5c(Cl)cccc54)CC3)ccc21.Cl
InChIKey: SICZVBKHDVFTIV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 517.03, ALogP 6.03, HBA 5, HBD 1, PSA 66.81, QED 0.35
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCO)c2)c2cccnc21.Cl
InChIKey: ZKBPYAJHIWRKPG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against ACAT in rat macrophages
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 571.72, ALogP 6.71, HBA 7, HBD 4, PSA 131.5, QED 0.15
Compound (SMILES): Cc1ccsc1C(=CCCN1CCCCC1C(=O)O)c1sccc1C.Cl
InChIKey: WUXSBNRAAXGPKM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 375.56, ALogP 5.19, HBA 4, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1.Cl
InChIKey: RPHTWGCGKVSCEF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 471.56, ALogP 5.35, HBA 5, HBD 1, PSA 71.11, QED 0.53
Compound (SMILES): Br.CCCN(CCC)[C@@H]1Cc2cc(F)c(O)cc2[C@H]1c1ccccc1
InChIKey: KXKMUQSDRJMNOH-GNGUGDOWSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 327.44, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc2c(c1)-c1ccccc1C2=O
InChIKey: WVEOCRBPWLZMHF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 467.53, ALogP 4.46, HBA 5, HBD 1, PSA 78.95, QED 0.48
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: Inhibitory concentration against glutamine synthetase incubated at 37 degree C for 20 minutes in pH 7.4
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 210.17, ALogP -0.64, HBA 4, HBD 4, PSA 126.64, QED 0.45
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCCO)c2)c2cccnc21.Cl
InChIKey: DEGDOAZTXIVMKR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against ACAT in rat macrophages
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 599.78, ALogP 7.49, HBA 7, HBD 4, PSA 131.5, QED 0.09
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-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 132.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): Cl.O=C(O)C1CCCCN1CCC=C(c1sccc1COc1ccccc1)c1sccc1COc1ccccc1
InChIKey: AQRHSZWOVMHWMQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 559.75, ALogP 7.73, HBA 6, HBD 1, PSA 59, QED 0.19
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCO)c2)c2cccnc21.Cl
InChIKey: FAFVVBJEQCPDIA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against ACAT in rat macrophages
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.75, ALogP 7.1, HBA 7, HBD 4, PSA 131.5, 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
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
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 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding affinity for rat estrogen receptor alpha
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 453.58, ALogP 6.37, HBA 4, HBD 2, PSA 52.93, QED 0.34
Compound (SMILES): COc1cc2c(cc1F)[C@@H](c1ccccc1)[C@H](N)C2.Cl
InChIKey: BVNLFNBKQAZJQE-VNYZMKMESA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.31, ALogP 2.85, HBA 2, HBD 1, PSA 35.25, QED 0.9
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-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: VTQJWQCYLDWTPH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 486.98, ALogP 3.3, HBA 5, HBD 5, PSA 145.37, QED 0.19
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-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5cccc(C)c54)CC3)ccc21.Cl
InChIKey: CNXFIQMJGLUHCF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.61, ALogP 5.68, HBA 5, HBD 1, PSA 66.81, QED 0.39
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCC=C(c2sccc2COc2ccccc2)c2sccc2COc2ccccc2)C1
InChIKey: WCWMZHOYBDOGPU-GJFSDDNBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 559.75, ALogP 7.59, HBA 6, HBD 1, PSA 59, QED 0.19
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-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 712.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C(C)(C)C)CC3)c(=O)[nH]2)ccc1C.Cl
InChIKey: PMOBQURWESJJCC-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 646.76, ALogP 4.66, HBA 9, HBD 3, PSA 132.67, QED 0.21
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(SCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIKey: PWNFWVQXTCNWDX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
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 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human adrenergic Alpha-1D receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][14Tyr]nociceptin FQ from human cloned NOP receptor expressed in CHO cell membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1[S+]([O-])c1nc(-c2cnc3ccc(Cl)cn23)cs1.Cl
InChIKey: JNMZSACSVNAEOT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine PI3K p110-alpha by SPA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 418.89, ALogP 4.49, HBA 7, HBD 0, PSA 96.39, QED 0.28
Compound (SMILES): C[C@H]1C[C@H](c2ccccc2)[C@H]2CCCCN2C1.Cl
InChIKey: QQTXLTPHSYWORY-QALYCTJVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 178 nM (pChEMBL 6.75)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alphaMSH from human MC4R expressed in COS7 cells
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 229.32, ALogP 2.95, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1.Cl
InChIKey: WMWIOSLZEDURQH-BQAIUKQQSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 561.51, ALogP 5.43, HBA 7, HBD 2, PSA 120.34, QED 0.21
Compound (SMILES): CCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: WGUYPESPPJOOPZ-YCBFMBTMSA-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 481.73, ALogP 5.33, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCCCN)C(=O)c2noc(Cc3ccc(OCCc4ccc(Cl)c(Cl)c4)cc3)n2)c(C)o1.Cl
InChIKey: TWOIRSMXFJVZBL-SNYZSRNZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 599.52, ALogP 5.91, HBA 8, HBD 2, PSA 133.48, QED 0.14
Compound (SMILES): C=C(CNNCC)c1ccc(F)cc1.Cl
InChIKey: LONHBVIEXJBQJG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of SSAO in rat lung
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 194.25, ALogP 1.95, HBA 2, HBD 2, PSA 24.06, QED 0.55
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIKey: LRAMPPKCUBOSQB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed as inhibition of MIP-1-alpha-induced calcium mobilization
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.65, ALogP 3.89, HBA 5, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): COCC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1.Cl
InChIKey: MQSSQIDWLAYWQK-FTBISJDPSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 549.46, ALogP 4.03, HBA 8, HBD 2, PSA 129.57, QED 0.21
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccccc1)CC2.Cl
InChIKey: RXHXXXJOMBRUHW-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 385.55, ALogP 3.19, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): Cl.NCCCOc1c(Br)cc(Br)cc1C/C(=N/O)C(=O)NCCc1ccc(Cl)cc1
InChIKey: IGJVTLFRLSJUNT-ZVOSEVRTSA-N
Target: Cytoplasmic dynein 1 heavy chain 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P38650
Assay: Inhibition of MT-stimulated ATPase activity of rat cytoplasmic dynein heavy chain motor domain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 547.68, ALogP 4.32, HBA 5, HBD 3, PSA 96.94, QED 0.18
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)c1ccco1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: OFSMSEJMRNLQDY-BQAIUKQQSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 571.46, ALogP 5.29, HBA 8, HBD 2, PSA 133.48, QED 0.15
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 beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of monkey tryptase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 599.49, ALogP 5.84, HBA 7, HBD 2, PSA 120.34, QED 0.14
Compound (SMILES): Cl.Cl.c1ccc(CC2CCN(CCCN3CCCCC3)CC2)cc1
InChIKey: RROSRJZCIWMXJC-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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 300.49, ALogP 3.82, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cl.Cl.Fc1ccc2[nH]cc(C3CCN(CCCN4CCCCC4)CC3)c2c1
InChIKey: ZYNFHHUKQNDRHS-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 = 16 nM (pChEMBL 7.800000190734863)
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), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 274.12, ALogP 1.64, HBA 5, HBD 2, PSA 69.48, QED 0.81
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)c1ccc(F)cc1F)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: SKEBTNFBEQOJEA-SNYZSRNZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 617.48, ALogP 5.98, HBA 7, HBD 2, PSA 120.34, QED 0.13
Compound (SMILES): Cl.O=C(CCc1ccc(Cl)cc1)Cn1ccnc1
InChIKey: UTDYYCBSVYQZFM-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
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 CCR4 expressed in CHO cells assessed as inhibition of human MCD-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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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-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 481.68, ALogP 4.68, HBA 4, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): COc1ccccc1C[C@@](O)(c1ccccc1)[C@@H]1CNCCO1.Cl.Cl.Cl
InChIKey: ZCSHCEYGULDLOB-SCGPDRHWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 313.4, ALogP 2.11, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl
InChIKey: GRJYAKWKSLCTMR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 643.76, ALogP 7.46, HBA 7, HBD 1, PSA 80.64, QED 0.15
Compound (SMILES): CCCC1CNC(=O)C12CCN(C1(c3ccccc3)CCCCC1)CC2.Cl
InChIKey: PDZBCTKMGZGENP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
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-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor overexpressed in CHO cells assessed as inhibition of MIP-1-alpha-induced calcium mobilization
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.64, ALogP 4.13, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): Cc1ccc(NCS(=O)(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(N)nc1C.Cl
InChIKey: LIQWGMJDFIEQEU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.55, ALogP 2.69, HBA 7, HBD 4, PSA 134.41, QED 0.38
Compound (SMILES): C=C(CN(C)N)c1ccc(F)cc1.Cl
InChIKey: LWPALFDMXBIXKB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of SSAO in rat lung
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 180.23, ALogP 1.64, HBA 2, HBD 1, PSA 29.26, QED 0.57
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCN3CCCCC3)c2)c2cccnc21.Cl.Cl
InChIKey: HCTTVIFDPNGKJD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against ACAT in rat macrophages
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 652.88, ALogP 8.59, HBA 7, HBD 3, PSA 114.51, 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-DNFJNHEJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): CC(C)OCc1ccsc1C(=CCCN1CCC(C(=O)O)CC1)c1sccc1COC(C)C.Cl
InChIKey: YDASGIHNDBWRKY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.72, ALogP 6.28, HBA 6, HBD 1, PSA 59, QED 0.38
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCOCC3)c(=O)[nH]2)ccc1C.Cl
InChIKey: LLNYRVVJBOGYGP-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 386.5, ALogP 2.26, HBA 6, HBD 2, PSA 79.36, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2O)cc1OC.Cl
InChIKey: ZRWDRDWMZSTISH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 512.59, ALogP 2.66, HBA 7, HBD 5, PSA 163.83, QED 0.16
Compound (SMILES): Cl.Oc1nc(O)c(Br)c(N2CCCC2)n1
InChIKey: HCZDCIQRYBCTTA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 260.09, ALogP 1.25, HBA 5, HBD 2, PSA 69.48, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(N)nc3C)c2O)cc1F.Cl
InChIKey: PQVVNRQOOQMJBX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 472.54, ALogP 3.09, HBA 6, HBD 4, PSA 134.41, QED 0.39
Compound (SMILES): C[C@@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: UWYBMGBXHNOTPP-CACIRBSMSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of rat liver CYP2E1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)c(O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: PBIPYPNNELAWHC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 504.97, ALogP 3.44, HBA 5, HBD 5, PSA 145.37, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(N)CC1.Cl
InChIKey: ONHNBIJUXITAAZ-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 25500 nM (pChEMBL 4.590000152587891)
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: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of rat liver CYP2E1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 161.55, ALogP 0.12, HBA 5, HBD 3, PSA 92.26, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2O)cc1.Cl
InChIKey: TYEFJGZLUVWLJP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.56, ALogP 2.95, HBA 5, HBD 5, PSA 145.37, QED 0.2
Compound (SMILES): CCOc1c(/C=N/N=C(N)N)ccc(/C=N/N=C(N)N)c1OCC.Cl.Cl
InChIKey: LLMIZLYINJOENS-TZVQTJODSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of induction of NF-kappaB by LPS in HEK293 cells co-transfected with TLR4, CD14 and MD2
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.38, ALogP -0.3, HBA 6, HBD 4, PSA 171.98, QED 0.29
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), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of SSAO in rat lung
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 10100 nM (pChEMBL 5)
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), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 259.69, ALogP 0.89, HBA 6, HBD 3, PSA 89.71, QED 0.73
Compound (SMILES): CC(C)OCc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1COC(C)C.Cl
InChIKey: FSVPLIZJZPIBCC-VEIFNGETSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GAT1 transport activity
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 491.72, ALogP 6.28, HBA 6, HBD 1, PSA 59, QED 0.38
Compound (SMILES): I.O=C1NCC(c2ccccc2)C12CCN(C1(c3ccccc3)CCOCC1)CC2
InChIKey: GMVYVSYETRGMHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by whole cell patch clamp method
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 390.53, ALogP 3.69, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1cc(C(=O)O)cs1)C[C@H]2c1ccc(C#N)cc1.Cl
InChIKey: XFDAXKUBEKTHGO-UVDUPURASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 555.44, ALogP 5.06, HBA 6, HBD 1, PSA 104.95, QED 0.44
Compound (SMILES): CC(C)C[C@H]1NC(=O)C2(CCN(Cc3ccccc3)CC2)N(Cc2ccccc2)C1=O.Cl
InChIKey: GDYQIHVIAMOQAD-GNAFDRTKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human recombinant CXCR4 expressed in CHO cells assessed as inhibition of human SDF1-alpha-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): Br.N=C(N)NCCNC(=N)N
InChIKey: WLBAERHNUSHIIQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 144.18, ALogP -2.05, HBA 2, HBD 6, PSA 123.8, QED 0.15
Compound (SMILES): Cl.Cl.O=C(Nc1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C1CC(=O)N(C2CCCCC2)C1
InChIKey: ZNPYUZFFUAVQBS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 454.57, ALogP 5.85, HBA 3, HBD 2, PSA 69.64, QED 0.48
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 803.11, ALogP 6.92, HBA 6, HBD 6, PSA 136.72, QED 0.09
Compound (SMILES): CN1CCOc2cccc3nc(O)c(nc23)-c2cccc3c(=O)n(sc23)CC1.Cl
InChIKey: UAWACQSTQPYGJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.46, ALogP 2.7, HBA 8, HBD 1, PSA 80.48, QED 0.49
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 recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 human renin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30519
Assay: Inhibition of HO-2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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 recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.72, ALogP 5.1, HBA 5, HBD 3, PSA 93.81, QED 0.26
Compound (SMILES): Cl.Fc1ccc(C(OCCN2CC3CC(C2)N3Cc2cc3ccccc3[nH]2)c2ccc(F)cc2)cc1
InChIKey: AUECATNBZTWXKJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at DAT in Sprague-Dawley rat striatum synaptosome
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 473.57, ALogP 5.51, HBA 3, HBD 1, PSA 31.5, QED 0.37
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3ccccc3F)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: YHUJBJSMLSVHBT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I][Nle4,D-Phe7]alphaMSH from human MC4R expressed in COS7 cells
Measurement: IC50 = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): CC[C@@]1(O)CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
InChIKey: LRCULZAWINWEES-UATJXVQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine PI3K p110-alpha by SPA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
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: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 6250 nM (pChEMBL 5.199999809265137)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
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 recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using 2-biotin as substrate measured after 15 to 60 mins by HTRF assay
Measurement: IC50 = 508.8 nM (pChEMBL 6.289999961853027)
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 after 60 mins pre-incubation
Measurement: IC50 = 59340 nM (pChEMBL 4.230000019073486)
Descriptors: MW 360.49, ALogP 4.87, HBA 2, HBD 2, PSA 43.42, QED 0.65
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C(F)(F)F)cn12.Cl
InChIKey: PAYRXCZLIKIUSX-PXSFLOMMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.39, ALogP 3.22, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(C#N)cn12.Cl
InChIKey: YUMIRMWUJOYLGX-XZISABOOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 398.4, ALogP 2.08, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIKey: QZNGTGMIDAWLPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 5.51 nM (pChEMBL 8.260000228881836)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 572.67, ALogP 4.9, HBA 7, HBD 2, PSA 137.2, QED 0.39