lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2ccc(O)cc2O)c2ccc(C)cc2)cc1
InChIKey: QKCMTBFQEFVQAF-NLRVBDNBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.57, ALogP 3.54, HBA 7, HBD 3, PSA 128.53, QED 0.31
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2c(O)ccc3ccccc23)c2ccc(C)cc2)cc1
InChIKey: FDSZMQJDKINTMD-MWAVMZGNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 531.63, ALogP 4.99, HBA 6, HBD 2, PSA 108.3, QED 0.23
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4F)no3)(CC1)CC2
InChIKey: ABRXERAODSGHDJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 515.49, ALogP 6.37, HBA 6, HBD 0, PSA 69.63, QED 0.3
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc([N+](=O)[O-])c1
InChIKey: ORFCLRGEMAZVIP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 468.51, ALogP 4.24, HBA 8, HBD 1, PSA 101.32, QED 0.21
Compound (SMILES): C[C@H]1O[C@@H](n2nc(-c3ccccc3)c3c(NCC(=O)NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YDXKDBOROAUUSM-PTCKGGSZSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.46, ALogP 0.82, HBA 9, HBD 4, PSA 134.42, QED 0.46
Compound (SMILES): CCC(CO)/N=c1\cc(O)c2ccc3ccccc3c2o1
InChIKey: UIZBJKHDCKRVDS-FBMGVBCBSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 2.96, HBA 4, HBD 2, PSA 65.96, QED 0.73
Compound (SMILES): CCCCN(CCCC)c1cc(=O)c2ccc3ccccc3c2o1
InChIKey: HHQMAKWBMPQPJU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 5.35, HBA 3, HBD 0, PSA 33.45, QED 0.55
Compound (SMILES): COc1cc(O)ccc1-c1nnc(C23CCC(c4nc(-c5ccc(F)cc5)no4)(CC2)CC3)n1C
InChIKey: OWVVHBSDSJUALR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 475.52, ALogP 4.93, HBA 8, HBD 1, PSA 99.09, QED 0.44
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: JDTIYYOGVQYFDK-ZXNYFWILSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.75, ALogP 3.58, HBA 6, HBD 3, PSA 104.37, QED 0.2
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: ZWJVFWQBNXKWES-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 468.51, ALogP 4.24, HBA 8, HBD 1, PSA 101.32, QED 0.21
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: LKZDVLPYGVEGKW-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 299.11, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C1CCCCC1
InChIKey: KMUVYCVNSVOBOB-HPZMQGABSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 626.68, ALogP 4.96, HBA 6, HBD 3, PSA 104.37, QED 0.15
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCCC1CCSS1
InChIKey: KODIHTNVVQWYDK-QIFDKBNDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.19, ALogP 4.32, HBA 6, HBD 3, PSA 104.37, QED 0.17
Compound (SMILES): CCN1/C(=C/C=C/c2ccc3cc(NC(=O)CCCCC(=O)O)ccc3[n+]2CC)C=Cc2ccccc21
InChIKey: JWUFEKDJUGDVFR-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from EGFP(delta-17)human M1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.63, ALogP 6.18, HBA 3, HBD 2, PSA 73.52, QED 0.26
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(-c2nn[nH]n2)cc1Cl
InChIKey: XZHDXGMRPNYSGB-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 323.14, ALogP 3.67, HBA 5, HBD 2, PSA 83.92, QED 0.77
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: XMCNGTFAEHHMRY-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 298.13, ALogP 3.59, HBA 3, HBD 2, PSA 72.55, QED 0.91
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)(C)C)NC(=O)CCCCC1CCSS1
InChIKey: YAHRDILFXJHSQX-QIFDKBNDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 570.22, ALogP 4.71, HBA 6, HBD 3, PSA 104.37, QED 0.17
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: HZEJBGVIAXRMKT-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonism on GLUK5 containing kainate induced depolarization of isolated neonatal rat dorsal root C-fibers
Measurement: Kd = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.2, ALogP -0.23, HBA 7, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2cccc(C(=O)O)c2)c1=O)C(=O)O
InChIKey: TVPKTCDALIWYRU-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonism on GLUK5 containing kainate induced depolarization of isolated neonatal rat dorsal root C-fibers
Measurement: Kd = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): Clc1ccc(-c2noc(C34CCC(c5nnc6n5CCCCCC6)(CC3)CC4)n2)cc1
InChIKey: YWNBNSZDPNFYMX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.98, ALogP 5.64, HBA 6, HBD 0, PSA 69.63, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(Cc1ccc(Br)cc1)C(=O)C(=O)N1CCOCC1
InChIKey: VCKGCCQMUHSLGO-VHYCJAOWSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 642.68, ALogP 4.15, HBA 7, HBD 2, PSA 104.81, QED 0.18
Compound (SMILES): N[C@@H](Cn1c(=O)ccn(CC(=O)O)c1=O)C(=O)O
InChIKey: LHILPKNXWWAWKH-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.2, ALogP -2.49, HBA 7, HBD 3, PSA 144.62, QED 0.53
Compound (SMILES): Oc1c/c(=N\CC(O)c2ccccc2)oc2c1ccc1ccccc12
InChIKey: MVSXIKQVGYVGNV-LSDHQDQOSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 3.93, HBA 4, HBD 2, PSA 65.96, QED 0.56
Compound (SMILES): O=c1cc(N2CCC(CO)CC2)oc2c1ccc1ccccc12
InChIKey: IMHARDAJGFBTST-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.15, HBA 4, HBD 1, PSA 53.68, QED 0.74
Compound (SMILES): CN(CC(O)c1ccccc1)c1cc(=O)c2ccc3ccccc3c2o1
InChIKey: NWEHSLMNLGXUJR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 4.12, HBA 4, HBD 1, PSA 53.68, QED 0.57
Compound (SMILES): O=c1cc(N2CCSC2)oc2c1ccc1ccccc12
InChIKey: HABOULXYTONRBZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.35, ALogP 3.46, HBA 4, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): CC(O)C/N=c1\cc(O)c2ccc3ccccc3c2o1
InChIKey: KVUJMEWHIPIJQN-BMRADRMJSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.57, HBA 4, HBD 2, PSA 65.96, QED 0.7
Compound (SMILES): CN(CCO)c1cc(=O)c2ccc3ccccc3c2o1
InChIKey: BOYDWFZSPCYMPP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.37, HBA 4, HBD 1, PSA 53.68, QED 0.74
Compound (SMILES): COCC/N=c1\cc(O)c2ccc3ccccc3c2o1
InChIKey: MDUYSBUTTMTKNK-BMRADRMJSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.84, HBA 4, HBD 1, PSA 54.96, QED 0.59
Compound (SMILES): CC(C)/N=c1\cc(O)c2ccc3ccccc3c2o1
InChIKey: BTSNIVIKRJKDLG-BMRADRMJSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.3, ALogP 3.6, HBA 3, HBD 1, PSA 45.73, QED 0.67
Compound (SMILES): CCCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1
InChIKey: RXAXOVGTCLFYCQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 289.33, ALogP 2.42, HBA 5, HBD 0, PSA 51.91, QED 0.86
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1)c1ccc2ccccc2c1
InChIKey: RNRMSZOJNYPGJK-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.34, ALogP 6.45, HBA 4, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Cn1c(-c2ccccc2OC(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: UEQOTLYIRXKYII-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 495.51, ALogP 5.82, HBA 7, HBD 0, PSA 78.86, QED 0.34
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccc(S(=O)(=O)O)cc23)c2ccc(C)cc2)cc1
InChIKey: TVYKZKRSYDWJQH-BYYHNAKLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 572.62, ALogP 4.33, HBA 8, HBD 3, PSA 178.79, QED 0.2
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(CCC(=O)O)c1=O)C(=O)O
InChIKey: CNWDQZBURPNJRN-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Antagonism on GLUK5 containing kainate induced depolarization of isolated neonatal rat dorsal root C-fibers
Measurement: Kd = 73100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 271.23, ALogP -2.1, HBA 7, HBD 3, PSA 144.62, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1)C(F)(F)F
InChIKey: DZVJXPISEJZQDG-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.18, ALogP 4.75, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): NC(=O)Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
InChIKey: HLTVUHXQYOAOKD-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.14, ALogP 3.98, HBA 3, HBD 3, PSA 84.58, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1)N1CCOCC1
InChIKey: SYRBFAPNWNPMEH-UHFFFAOYSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of PfENR enzymatic activity
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.23, ALogP 4.36, HBA 4, HBD 2, PSA 71.03, QED 0.83
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: WWURWSMPPMGWSQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 463.94, ALogP 5.87, HBA 6, HBD 0, PSA 69.63, QED 0.38
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: KYBWTTMUUVOPNH-BXBRYHBFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 575.72, ALogP 4.29, HBA 6, HBD 3, PSA 104.37, QED 0.17
Compound (SMILES): CCNC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: FKPVAQHODJLXJR-SJQFFEKCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.71, ALogP 3.08, HBA 6, HBD 3, PSA 104.37, QED 0.2
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCCC1CCSS1
InChIKey: OASZIPASEZDIEW-QIFDKBNDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 600.65, ALogP 4.43, HBA 6, HBD 3, PSA 104.37, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(Cc1ccc(Br)cc1)C(=O)C(=O)O
InChIKey: VKPDDUYHKRDORM-MHJFOBGBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 573.58, ALogP 4.38, HBA 6, HBD 3, PSA 112.57, QED 0.17
Compound (SMILES): Cn1c(=O)ccn(C[C@H](N)C(=O)O)c1=O
InChIKey: OUAOUEYGUCVGCW-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 213.19, ALogP -2.04, HBA 6, HBD 2, PSA 107.32, QED 0.6
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCOCCOCCN4CCN(CC(=O)N5c6ccccc6C(=O)Nc6cccnc65)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: ZILZAZLHMFYYBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB from EGFP(delta-17)human M1 receptor expressed in HEK cells
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1122.38
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2O)c2ccc(C)cc2)cc1
InChIKey: BMXMBAWTAZIUJK-PCLIKHOPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 467.55, ALogP 3.44, HBA 6, HBD 2, PSA 108.3, QED 0.37
Compound (SMILES): CCNC(=O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C)c1ccccc1
InChIKey: GXPZDVZDBQSQKX-LLQWEQGGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 493.7, ALogP 3.4, HBA 6, HBD 3, PSA 104.37, QED 0.22
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2N)c2ccc(C)cc2)cc1
InChIKey: SBZYDBPLQSOQPJ-WGOQTCKBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.56, ALogP 3.32, HBA 6, HBD 2, PSA 114.09, QED 0.29
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIKey: VJEXJBQVQBXOIO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.27, ALogP 3.97, HBA 5, HBD 0, PSA 51.91, QED 0.64
Compound (SMILES): O=C(CNc1ncnc2c1c(-c1ccccc1)cn2COCCO)NC1CC1
InChIKey: AOFQNKSGOISTOW-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 381.44, ALogP 1.76, HBA 7, HBD 3, PSA 101.3, QED 0.49
Compound (SMILES): O=C(CNc1ncnc2c1c(-c1ccccc1)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)NC1CC1
InChIKey: AFJDMIGWOIHBDZ-RAXVHSSMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.46, ALogP -0.2, HBA 10, HBD 5, PSA 154.65, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(Cc1ccc(Br)cc1)C(=O)C(N)=O
InChIKey: OMVJWWZQLNABEK-MHJFOBGBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 572.59, ALogP 3.78, HBA 6, HBD 3, PSA 118.36, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)NC(Cc1ccc(Br)cc1)C(=O)C(=O)NC1CCCCC1
InChIKey: MCXXTDZZPGXXOS-WNMGUVTHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 654.74, ALogP 5.74, HBA 6, HBD 3, PSA 104.37, QED 0.13
Compound (SMILES): CSc1ccc(COc2ccc3c(=O)cc(N4CCOCC4)oc3c2)cc1
InChIKey: HVBNOVZHFMJVEW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.47, ALogP 3.93, HBA 6, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: JPMICTZIAZZHCD-UHNVWZDZSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Binding affinity to human EAAT2 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 175.18, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1
InChIKey: QOZAKCOFAKHXPA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 420.42, ALogP 2.3, HBA 7, HBD 0, PSA 89.29, QED 0.59
Compound (SMILES): Cc1noc(C23CCC(c4nnc5n4CCCCCC5)(CC2)CC3)n1
InChIKey: KICDTKNTZWAWJS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 341.46, ALogP 3.63, HBA 6, HBD 0, PSA 69.63, QED 0.83
Compound (SMILES): C1CCCn2c(nnc2C23CCC(c4nc(CC5CC5)no4)(CC2)CC3)CC1
InChIKey: BXRXOYXFCQSGFT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 381.52, ALogP 4.27, HBA 6, HBD 0, PSA 69.63, QED 0.79
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc(C)cc1
InChIKey: HSFCJJXHMJXZAX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.54, ALogP 4.64, HBA 6, HBD 1, PSA 58.18, QED 0.39
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1[N+](=O)[O-]
InChIKey: XJDCBRPORGPJTQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from cloned human ADRA1A expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 468.51, ALogP 4.24, HBA 8, HBD 1, PSA 101.32, QED 0.21
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2NC(C)=O)c2ccc(C)cc2)cc1
InChIKey: FVIYLUNZAQJQQY-WPWMEQJKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.7, HBA 6, HBD 2, PSA 117.17, QED 0.32
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)c2ccccc2)cc1
InChIKey: REDMLZJTYWNRQH-CYYJNZCTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 523.53, ALogP 4.69, HBA 8, HBD 2, PSA 167.56, QED 0.18
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)CCCCC1CCSS1)C(C)C
InChIKey: QQCUMMUDLPJSFO-BXBRYHBFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 586.62, ALogP 4.04, HBA 6, HBD 3, PSA 104.37, QED 0.17
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCCc3ccc(Br)cc3)ccc12
InChIKey: RBRJAGFIXOHHFL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 430.3, ALogP 4.01, HBA 5, HBD 0, PSA 51.91, QED 0.61
Compound (SMILES): CNc1ccc2ccn(S(=O)(=O)c3ccc(N)cc3)c2c1
InChIKey: DHTWZYKYIXSKDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 301.37, ALogP 2.5, HBA 5, HBD 2, PSA 77.12, QED 0.73
Compound (SMILES): CCN(CC)CCC/N=c1\cc(O)c2ccc3ccccc3c2o1
InChIKey: OGSULQRMLVVLQA-XUTLUUPISA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.42, ALogP 3.92, HBA 4, HBD 1, PSA 48.97, QED 0.55
Compound (SMILES): O=c1cc(N2CCC[C@H]2CO)oc2c1ccc1ccccc12
InChIKey: YTZJMQRTSPOHDC-ZDUSSCGKSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.34, ALogP 2.91, HBA 4, HBD 1, PSA 53.68, QED 0.74
Compound (SMILES): O=S(=O)(Nc1cccc(Oc2cccc(C(F)(F)F)c2)c1)N1CCC(NCc2ccccc2O)CC1
InChIKey: DUHDSKMCOPWGII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 521.56, ALogP 5.11, HBA 5, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): O=S(=O)(Nc1cccc(Oc2ccccc2)c1)N1CCC(NCc2ccccc2)CC1
InChIKey: PYRYMBWPPNYKNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.57, ALogP 4.39, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): COCCC/N=c1\cc(O)c2ccc3ccccc3c2o1
InChIKey: JTACJRUIXYDHOF-FBMGVBCBSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 3.23, HBA 4, HBD 1, PSA 54.96, QED 0.59
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccccc3)CC2)oc2c1ccc1ccccc12
InChIKey: GKVPZMWJPKUMPZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 5.02, HBA 4, HBD 1, PSA 45.48, QED 0.5
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1O
InChIKey: CEDCVOJESGUGKQ-OEAKJJBVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 443.91, ALogP 3.39, HBA 5, HBD 2, PSA 99.07, QED 0.43
Compound (SMILES): O=S(=O)(Nc1cccc(Oc2ccccc2)c1)N1CCC(NCc2cccc3ccccc23)CC1
InChIKey: IKZCRAVCBZNFGI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.63, ALogP 5.54, HBA 4, HBD 2, PSA 70.67, QED 0.34
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])cc1
InChIKey: CJJIAOJMAJQRRW-DHZHZOJOSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 259.26, ALogP 2.03, HBA 4, HBD 1, PSA 96.03, QED 0.38
Compound (SMILES): COc1ccc(-c2noc(C34CCC(c5nnc(-c6ccccc6C(F)(F)F)n5C)(CC3)CC4)n2)cn1
InChIKey: PTFSKFDIHUCRKB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 510.52, ALogP 5.5, HBA 8, HBD 0, PSA 91.75, QED 0.35
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3ccccc3Cl)ccc12
InChIKey: OEELBRXKPURWFW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.82, ALogP 3.86, HBA 5, HBD 0, PSA 51.91, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3ccc(Cl)cc3)ccc12
InChIKey: UQHGBLJMWRLECD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.82, ALogP 3.86, HBA 5, HBD 0, PSA 51.91, QED 0.7
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1
InChIKey: PHXLJXNTXCAAJH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.97, ALogP 4.88, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): CNc1cc(NC)c2ccn(S(=O)(=O)c3ccc(N)cc3)c2c1
InChIKey: LAJLRRPEUOXFFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 330.41, ALogP 2.54, HBA 6, HBD 3, PSA 89.15, QED 0.64
Compound (SMILES): CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: OXEHJDIDWJJYQM-SFTDATJTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibitory activity against porcine calpain I using Suc-Leu-Tyr-AMC fluorogenic substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 487.98, ALogP 3.02, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): Cc1cccc(COc2ccc3c(=O)cc(N4CCOCC4)oc3c2)c1
InChIKey: MUNPGOLFDRYQGK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.4, ALogP 3.52, HBA 5, HBD 0, PSA 51.91, QED 0.72
Compound (SMILES): N[C@@H](C[C@@H](O)C(=O)O)C(=O)O
InChIKey: HBDWQSHEVMSFGY-STHAYSLISA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity in rat at mGlu8a receptor expressed in HEK293 cells
Measurement: EC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 163.13, ALogP -1.77, HBA 4, HBD 4, PSA 120.85, QED 0.39
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3cccc(F)c3)ccc12
InChIKey: QSGBHBQIQIBCHS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 355.37, ALogP 3.35, HBA 5, HBD 0, PSA 51.91, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H]3Cc4ccccc4CN3)CC2)CCCCC1
InChIKey: XHBDVORBTHPQNX-SZAHLOSFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 656.27, ALogP 4.29, HBA 5, HBD 3, PSA 93.78, QED 0.3
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIKey: AFEQNQJQNBJMTL-YRNVUSSQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 259.26, ALogP 2.03, HBA 4, HBD 1, PSA 96.03, QED 0.38
Compound (SMILES): NC(C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1)c1ccccc1
InChIKey: XTBTZLRQUXZXSB-GWLFDFPQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 630.23, ALogP 4.27, HBA 5, HBD 3, PSA 107.77, QED 0.29
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C3NCc4ccccc43)CC2)CCCCC1
InChIKey: USWMCOATFZQQQF-GAWVXTGCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 642.24, ALogP 4.42, HBA 5, HBD 3, PSA 93.78, QED 0.3
Compound (SMILES): O=C(OCc1ccccc1)c1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: RWNKVYAEUXFBQE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 441.48, ALogP 4.65, HBA 6, HBD 0, PSA 68.98, QED 0.42
Compound (SMILES): CCOc1cc(O[C@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZKEPSHHZWYCVRH-UCFFOFKASA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 399.45, ALogP 2.77, HBA 6, HBD 4, PSA 126.89, QED 0.38
Compound (SMILES): C#Cc1cc(O[C@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: VMITUNZSHSJLHI-KKFHFHRHSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 379.42, ALogP 2.36, HBA 5, HBD 4, PSA 117.66, QED 0.33
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCc3ccc(F)cc3)ccc12
InChIKey: ITEKVMUWCOBBHZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 355.37, ALogP 3.35, HBA 5, HBD 0, PSA 51.91, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(CCOc2ccc3c(=O)cc(N4CCOCC4)oc3c2)cc1
InChIKey: CZBRPGJUMUDUJS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 4.55, HBA 5, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3OCc3ccccc3)cccc12
InChIKey: LSZXZMQNDSEKQJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 413.47, ALogP 4.88, HBA 5, HBD 0, PSA 51.91, QED 0.47
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(OCc4ccccc4)c3)cccc12
InChIKey: UZCRDQNYDZCCNC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 413.47, ALogP 4.88, HBA 5, HBD 0, PSA 51.91, QED 0.47
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(S(=O)(=O)C(F)(F)F)cc4)no3)(CC1)CC2
InChIKey: QHBVCVGEFUKEQX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 611.57, ALogP 6.39, HBA 8, HBD 0, PSA 103.77, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)c3ccco3)CC2)CCCCC1
InChIKey: RWNTUHVGNXGDOD-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 591.15, ALogP 4.48, HBA 5, HBD 2, PSA 94.89, QED 0.36
Compound (SMILES): Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3ccc(-c4ccc(Cl)cc4)o3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1
InChIKey: NUZHSQZGCWZLGP-NWPKOSFFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 836.31, ALogP 5.95, HBA 10, HBD 4, PSA 153.54, QED 0.11
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C3Cc4ccccc4N3)CC2)CCCCC1
InChIKey: MKJINNZJGZZYPA-ZHZZGXISSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 642.24, ALogP 4.61, HBA 5, HBD 3, PSA 93.78, QED 0.3
Compound (SMILES): NC(CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1)c1ccccc1
InChIKey: BQQDZPHKRDTWLB-ZHZZGXISSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 644.26, ALogP 4.66, HBA 5, HBD 3, PSA 107.77, QED 0.27
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(C(O)C(F)(F)F)cc4)no3)(CC1)CC2
InChIKey: RCFQRGFRKCOBQX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 577.53, ALogP 6.69, HBA 7, HBD 1, PSA 89.86, QED 0.27
Compound (SMILES): Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(C(C)(C)c3ncc(-c4ccc(Cl)cc4)s3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1
InChIKey: WSSCUQOFDGTCKU-MGUGCBMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 881.42, ALogP 6.55, HBA 11, HBD 4, PSA 153.29, QED 0.1
Compound (SMILES): NC(Cc1ccccc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: NKTQNWJIUFSESY-ZHZZGXISSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 644.26, ALogP 4.14, HBA 5, HBD 3, PSA 107.77, QED 0.28
Compound (SMILES): CCOc1cc(O[C@@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZKEPSHHZWYCVRH-VTBWFHPJSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 399.45, ALogP 2.77, HBA 6, HBD 4, PSA 126.89, QED 0.38
Compound (SMILES): C#Cc1cc(O[C@@H]2CCOC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: VMITUNZSHSJLHI-DUSLRRAJSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.42, ALogP 2.36, HBA 5, HBD 4, PSA 117.66, QED 0.33
Compound (SMILES): COc1ccc(CCOc2ccc3c(=O)cc(N4CCOCC4)oc3c2)cc1
InChIKey: GWRGBNRVPQOEAV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 381.43, ALogP 3.26, HBA 6, HBD 0, PSA 61.14, QED 0.65
Compound (SMILES): CCOCCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1
InChIKey: ICGVDPFEKFHPNV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 319.36, ALogP 2.04, HBA 6, HBD 0, PSA 61.14, QED 0.76
Compound (SMILES): CNc1cc(NC)c2ccn(S(=O)(=O)c3ccccc3)c2c1
InChIKey: YMOXFYZRVOPDDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 315.4, ALogP 2.96, HBA 5, HBD 2, PSA 63.13, QED 0.78
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4cccc(S(C)(=O)=O)c4)no3)(CC1)CC2
InChIKey: LVGGHZBYHPBAEU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory activity against human 11beta-HSD1
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 557.6, ALogP 5.5, HBA 8, HBD 0, PSA 103.77, QED 0.32
Compound (SMILES): COC(=O)/C=C/c1cccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: HPZBCCYHCZUHEU-CMDGGOBGSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.42, ALogP 3.48, HBA 6, HBD 0, PSA 68.98, QED 0.5
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1
InChIKey: SFPLZDXYPGNPHT-XYOKQWHBSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 258.28, ALogP 1.82, HBA 3, HBD 2, PSA 90.19, QED 0.62
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIKey: VFAYDUSQEZGWFB-JLHYYAGUSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 257.34, ALogP 2.19, HBA 3, HBD 1, PSA 56.13, QED 0.65
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1ccccc1
InChIKey: QYJLPFTZOXMILT-NTCAYCPXSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 256.35, ALogP 3.29, HBA 2, HBD 1, PSA 52.89, QED 0.46
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc(OCCOc3ccccc3)ccc12
InChIKey: WZUWDKBMBHSVAZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 367.4, ALogP 3.09, HBA 6, HBD 0, PSA 61.14, QED 0.62
Compound (SMILES): O=S(=O)(Cc1cccc(Oc2ccccc2)c1)N1CCC(NCc2ccccc2O)CC1
InChIKey: MRUQMGHQEAKLGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.58, ALogP 4.27, HBA 5, HBD 2, PSA 78.87, QED 0.53
Compound (SMILES): C=Cc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: HHOFEOWBKYQOPC-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.46, ALogP 3.41, HBA 5, HBD 4, PSA 117.66, QED 0.4
Compound (SMILES): C#Cc1cc(OC2CCOCC2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: ZWQVDURIYFGIDM-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 393.44, ALogP 2.75, HBA 5, HBD 4, PSA 117.66, QED 0.33
Compound (SMILES): N#Cc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: REIWMNXHJFEQDH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 332.36, ALogP 3.17, HBA 5, HBD 0, PSA 66.47, QED 0.72
Compound (SMILES): COC(=O)/C=C/c1ccccc1-c1cccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: VAGKEINOUOIQOD-MDZDMXLPSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.42, ALogP 3.48, HBA 6, HBD 0, PSA 68.98, QED 0.5
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1cccc(O)c1
InChIKey: AJWBNYFCKYNVDA-GXDHUFHOSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 272.35, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.46
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1ccccc1
InChIKey: ZJVQRGTWMAUFTJ-FMIVXFBMSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 214.27, ALogP 2.12, HBA 2, HBD 1, PSA 52.89, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)Cc3ccccc3F)CC2)CCCCC1
InChIKey: OQGJGGUPVBULFI-JGCGQSQUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 633.21, ALogP 4.96, HBA 4, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): NC1(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(C3(CNC(=O)Cc4ccccc4)CCCCC3)CC2)CCc2ccccc21
InChIKey: HNLIDHYYCOYCNX-OVFDOZPJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 656.27, ALogP 4.37, HBA 5, HBD 3, PSA 107.77, QED 0.3
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)CCCCC1
InChIKey: XHBDVORBTHPQNX-KKLWWLSJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 656.27, ALogP 4.29, HBA 5, HBD 3, PSA 93.78, QED 0.3