lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O/N=C1\C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21
InChIKey: SPLHCOMFUFSNNE-PGMHBOJBSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 319.32, ALogP 3.28, HBA 5, HBD 2, PSA 87.04, QED 0.56
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)NC(C(=O)Nc3cccn(CC(N)=O)c3=O)C(C)C)cc2c1)C(C)C)C(C)C
InChIKey: ZHIXFGDQBWKSNP-ZZUWNNGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of dimerization of HIV1 protease G48V/L90M mutant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 906.09, ALogP 3.57, HBA 12, HBD 6, PSA 255.35, QED 0.05
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: PLUNBASRAODYBA-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 413.47, ALogP 3.8, HBA 3, HBD 2, PSA 71.35, QED 0.62
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: PLUNBASRAODYBA-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in Sprague-Dawley rat cortical membranes
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 413.47, ALogP 3.8, HBA 3, HBD 2, PSA 71.35, QED 0.62
Compound (SMILES): O=C1C(c2c(O)[nH]c3c(I)cccc23)=Nc2ccccc21
InChIKey: OUWDTFBGCYJAMD-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.16, ALogP 3.8, HBA 3, HBD 2, PSA 65.45, QED 0.62
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3c(I)cccc23)[nH]c2ccccc12
InChIKey: ANUAVLXUJWJMIJ-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.18, ALogP 5.02, HBA 3, HBD 3, PSA 81.24, QED 0.32
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: CUIDQTVRAWOMCM-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.42, ALogP 1.27, HBA 7, HBD 2, PSA 135.17, QED 0.78
Compound (SMILES): O=C1C(c2c(O)[nH]c3c(F)cccc23)=Nc2ccccc21
InChIKey: LVXRFLDTIWZWSH-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.26, ALogP 3.33, HBA 3, HBD 2, PSA 65.45, QED 0.72
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3c(F)cccc23)[nH]c2ccccc12
InChIKey: CURXWONZHCZVOV-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.27, ALogP 4.56, HBA 3, HBD 3, PSA 81.24, QED 0.47
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: JNVDPIPWLMZECZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in Sprague-Dawley rat cortical membranes
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.5, ALogP 4.19, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: JNVDPIPWLMZECZ-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in Sprague-Dawley rat cortical membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.5, ALogP 4.19, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: SGYDRBBPYPDBRO-WNIOSIORSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst3
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1032.26
Compound (SMILES): CCOc1nc(C(=O)NCc2ccccc2S(N)(=O)=O)cc(N)c1C#N
InChIKey: FTIAKTLRFKSDFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.41, ALogP 0.51, HBA 7, HBD 3, PSA 161.19, QED 0.66
Compound (SMILES): CCOc1nc(C(=O)NCc2cccnc2)cc(N)c1C#N
InChIKey: SZBUKBINUVLFEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.32, ALogP 1.26, HBA 6, HBD 2, PSA 113.92, QED 0.86
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DNIBTKHTGSPUNA-RHSAGAAYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst3
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 956.16, ALogP -2.54, HBA 14, HBD 13, PSA 355.08, QED 0.06
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: JNVDPIPWLMZECZ-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 427.5, ALogP 4.19, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2
InChIKey: MFXLHBQIIUCFFZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 439.51, ALogP 4.19, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: WIUGVXOSBXINHH-UPRLRBBYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 515.66, ALogP 3.13, HBA 4, HBD 3, PSA 123.04, QED 0.21
Compound (SMILES): NC(N)=NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@H](N)Cc1ccccc1
InChIKey: ZPOQUKYSTRZAFA-JIMJEQGWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 473.62, ALogP 2.95, HBA 4, HBD 3, PSA 119.96, QED 0.24
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(Cc3cccnc3)C4)C(=O)N12.[Na+]
InChIKey: SQIIBGAETATCOD-KFLCVYELSA-M
Target: Imipenem-hydrolyzing beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P52663
Assay: Inhibition of Enterobacter cloacae Imi1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.51, ALogP 2.93, HBA 6, HBD 1, PSA 73.74, QED 0.62
Compound (SMILES): CN1C(=O)CCCCCCCCC(=O)OCC2C(CC3CCC2N3C)c2ccc1cc2
InChIKey: DBPGONCPPLDYIH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 426.6, ALogP 4.89, HBA 4, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): CN1CCCCCCCCCC(=O)OCC2C(CC3CCC2N3C)c2ccc1cc2
InChIKey: GFWKSCDPOYKBDG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 412.62, ALogP 5.37, HBA 4, HBD 0, PSA 32.78, QED 0.54
Compound (SMILES): N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1
InChIKey: LKXMYEXGCGGDSC-GOGZTAQTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 613.76, ALogP 1.79, HBA 6, HBD 6, PSA 161.67, QED 0.1
Compound (SMILES): N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCNCC1
InChIKey: NISOYWYHGOQPMJ-IDZRBWSNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 613.76, ALogP 1.65, HBA 6, HBD 6, PSA 161.67, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCN=C(N)N
InChIKey: ZQUWNPZLQBVXOY-GOGZTAQTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 672.79, ALogP 0.21, HBA 7, HBD 6, PSA 224.33, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: NSMUITYTUDRYSP-ISSPZXTRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(c3cc5c(s3)CCOC5)C4)C(=O)N12.[Na+]
InChIKey: KFRUINCRKCXKEP-KOQARVEBSA-M
Target: Imipenem-hydrolyzing beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P52663
Assay: Inhibition of Enterobacter cloacae Imi1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 458.59, ALogP 3.67, HBA 7, HBD 1, PSA 70.08, QED 0.56
Compound (SMILES): CN1CCn2cc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)nc2C1.[Na+]
InChIKey: XREVOTNYKGMPMS-FPJIVHIKSA-M
Target: Imipenem-hydrolyzing beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P52663
Assay: Inhibition of Enterobacter cloacae Imi1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 318.36, ALogP 0.55, HBA 6, HBD 1, PSA 78.67, QED 0.63
Compound (SMILES): CN1CCCCCCCCCCCC(=O)OCC2C(CC3CCC2N3C)c2ccc1cc2
InChIKey: RDLXBTKNMZJTIX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 440.67, ALogP 6.15, HBA 4, HBD 0, PSA 32.78, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: OJPUSZQXDWHXOL-GIFUDOJISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: HTSRDLNRKNCSLJ-XFBWMNOSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 643.79, ALogP 1.88, HBA 6, HBD 5, PSA 195.23, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: GBTCAHLJDYHAKJ-OQIMXIDESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 632.81, ALogP 4.03, HBA 5, HBD 5, PSA 132.57, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1
InChIKey: AIBOPTDBFGOAQA-XFBWMNOSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 584.76, ALogP 3.46, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1
InChIKey: ZTBIYCCYYNUCCA-RRGQHJHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 570.74, ALogP 3.07, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: JMAZWXVWUNQOOV-IHUVGRGJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 662.84, ALogP 3.85, HBA 5, HBD 4, PSA 152.14, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)CCc1ccccc1
InChIKey: AEBQLEXRXNCRKU-LBFZIJHGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 605.78, ALogP 4.95, HBA 4, HBD 4, PSA 120.54, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: OJPUSZQXDWHXOL-RQJNEPOFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 1751 nM (pChEMBL 5.760000228881836)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)CSCC4)C(=O)N12.[Na+]
InChIKey: HHGFWQVGBHTXHX-ZDFSRXSCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae AmpC
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 321.38, ALogP 1.35, HBA 6, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCC4)C(=O)N12.[Na+]
InChIKey: XZDJADKCMCXIOZ-DPIAUDMESA-M
Target: Imipenem-hydrolyzing beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P52663
Assay: Inhibition of Enterobacter cloacae Imi1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.34, ALogP 1.44, HBA 5, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCSC4)C(=O)N12.[Na+]
InChIKey: UIPRPTNYUKOWQQ-WBFSQFMTSA-M
Target: Imipenem-hydrolyzing beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P52663
Assay: Inhibition of Enterobacter cloacae Imi1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 321.38, ALogP 1.35, HBA 6, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1Cl
InChIKey: ZVDDPXIWKBBCQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2
Measurement: Ki > 9500 nM (pChEMBL 5.021999835968018)
Descriptors: MW 383.86, ALogP 2.05, HBA 6, HBD 2, PSA 111.38, QED 0.79
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2
InChIKey: MFXLHBQIIUCFFZ-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 439.51, ALogP 4.19, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCS(=O)(=O)C4)C(=O)N12.[Na+]
InChIKey: VPGJCAZRMJTNIN-WBFSQFMTSA-M
Target: Imipenem-hydrolyzing beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P52663
Assay: Inhibition of Enterobacter cloacae Imi1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 353.38, ALogP 0.04, HBA 7, HBD 1, PSA 109.57, QED 0.59
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCOC4)C(=O)N12.[Na+]
InChIKey: CWYBVIFMIWAZCB-WBFSQFMTSA-M
Target: Imipenem-hydrolyzing beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P52663
Assay: Inhibition of Enterobacter cloacae Imi1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.32, ALogP 0.64, HBA 6, HBD 1, PSA 84.66, QED 0.64
Compound (SMILES): O=C1C(c2c(O)[nH]c3c(Cl)cccc23)=Nc2ccccc21
InChIKey: NWTPNTSXENAZQO-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.71, ALogP 3.84, HBA 3, HBD 2, PSA 65.45, QED 0.72
Compound (SMILES): CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIKey: UIFFUZWRFRDZJC-SBOOETFBSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 548.63, ALogP 3.48, HBA 9, HBD 3, PSA 157.33, QED 0.12
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2
InChIKey: MFXLHBQIIUCFFZ-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in Sprague-Dawley rat cortical membranes
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 439.51, ALogP 4.19, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: PTXOOZZUDQZJHO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.51, ALogP 4.34, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3c(Cl)cccc23)[nH]c2ccccc12
InChIKey: DFPCCEYOLMXHFI-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 311.73, ALogP 5.07, HBA 3, HBD 3, PSA 81.24, QED 0.45
Compound (SMILES): COc1cccc2c1CC(N(C)CCCc1c[nH]c3ccc(F)cc13)CO2
InChIKey: DVPDEYGRKNNDDO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in Sprague-Dawley rat cortical membranes
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 368.45, ALogP 4.18, HBA 3, HBD 1, PSA 37.49, QED 0.71
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: PTXOOZZUDQZJHO-GOSISDBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 439.51, ALogP 4.34, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: PTXOOZZUDQZJHO-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in Sprague-Dawley rat cortical membranes
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 439.51, ALogP 4.34, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2cccc(OC)c2C1
InChIKey: RMGYTGHXLUNSGI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in Sprague-Dawley rat cortical membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 382.48, ALogP 4.57, HBA 3, HBD 1, PSA 37.49, QED 0.65
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2cccc(OC)c2C1
InChIKey: RGINBKVNVZEJNN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in Sprague-Dawley rat cortical membranes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.51, ALogP 4.96, HBA 3, HBD 1, PSA 37.49, QED 0.58
Compound (SMILES): CCN(CCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: FNHDODLEOOYUHU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.44, ALogP 3.41, HBA 3, HBD 2, PSA 71.35, QED 0.67
Compound (SMILES): CCN(CCCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: NGERZXQKWVCCOB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.5, ALogP 4.19, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: BNTIEMZWVNNNAF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.47, ALogP 3.31, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIKey: NIBYCXOKANETJM-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.14, ALogP 9.07, HBA 5, HBD 1, PSA 84.66, QED 0.18
Compound (SMILES): COc1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2
InChIKey: BKJSIAOCAXHNFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in Sprague-Dawley rat cortical membranes
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 408.52, ALogP 4.96, HBA 3, HBD 1, PSA 37.49, QED 0.57
Compound (SMILES): COc1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: JBNQPDCVQXSXPZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.52, ALogP 5.11, HBA 3, HBD 1, PSA 37.49, QED 0.59
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: IRVGZJHWMUWHKA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.49, ALogP 3.7, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: QLPRIWAESOJKJS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 384.52, ALogP 4.09, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): COc1cccc2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: JBNQPDCVQXSXPZ-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 408.52, ALogP 5.11, HBA 3, HBD 1, PSA 37.49, QED 0.59
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](NCCCc1c[nH]c3ccc(F)cc13)CO2
InChIKey: AWSJZZTVSOPOLT-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in Sprague-Dawley rat cortical membranes
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 385.41, ALogP 3.07, HBA 3, HBD 3, PSA 80.14, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: NSMUITYTUDRYSP-NXVJRICRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 2879 nM (pChEMBL 5.539999961853027)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1
InChIKey: GBTCAHLJDYHAKJ-JFQBCVLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 632.81, ALogP 4.03, HBA 5, HBD 5, PSA 132.57, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1
InChIKey: AIBOPTDBFGOAQA-AZEUVNARSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 584.76, ALogP 3.46, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: MNJTTYMJKZNPFK-ZZXHUEHTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 587.73, ALogP 1.31, HBA 6, HBD 5, PSA 192.15, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: OJPUSZQXDWHXOL-BIOLIVNTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): N[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-ZCFIWIBFSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCC)CC2)cc1
InChIKey: MTSOZTJGECJILJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 436.53, ALogP 1.78, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: HNEDFPGSHTUVKZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 470.55, ALogP 2.29, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1
InChIKey: LWFCUEQJXZSHMP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCOC)CC2)cc1
InChIKey: LIJQQAFTSYEDRO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 452.53, ALogP 1.01, HBA 7, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCCCC)CC2)cc1
InChIKey: ZUMRSIZQUOZFGG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 464.58, ALogP 2.56, HBA 6, HBD 2, PSA 113.01, QED 0.24
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccncc3)CC2)cc1
InChIKey: SFHMNFHDIRPFKM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 471.54, ALogP 1.69, HBA 7, HBD 2, PSA 125.9, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3N)CC2)cc1
InChIKey: LNPBBURQSUEIHO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.56, ALogP 1.87, HBA 7, HBD 3, PSA 139.03, QED 0.24
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCNCC2)cc1
InChIKey: HTEPICDCVMJOSJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of human recombinant MMP2 catalytic domain
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.44, ALogP 0.74, HBA 6, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: KRGBAILWDVNOCW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: WPYFTDWGMAINBU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 476.58, ALogP 2.35, HBA 7, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(C)(=O)=O)CC2)cc1
InChIKey: RNHOXGSFKJUDNY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 444.53, ALogP 0.41, HBA 7, HBD 2, PSA 130.08, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIKey: BXOTYZMFPUKYAU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 520.63, ALogP 1.98, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: CEVLUPQNDFOYSI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 472.59, ALogP 1.19, HBA 7, HBD 2, PSA 130.08, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)CCCC)CC2)cc1
InChIKey: MXMCYIBSFFNNTF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 486.61, ALogP 1.58, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccccc1
InChIKey: GHXPCAXQBVCFNU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.25, ALogP 2.46, HBA 5, HBD 2, PSA 68.94, QED 0.81
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3ccncc3)CC2)cc1
InChIKey: XIQNNSMTTLQUTR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 457.55, ALogP 2.05, HBA 7, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(CC)CC)CC2)cc1
InChIKey: RBTIHKNARDNLNU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 465.57, ALogP 1.91, HBA 6, HBD 2, PSA 116.25, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(CC#CC)CC2)cc1
InChIKey: YLPGDDBCDVVMDA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 418.52, ALogP 1.47, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(C)=O)CC2)cc1
InChIKey: NPWNPFHGYNOBOO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 408.48, ALogP 1, HBA 6, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCN3CCOCC3)CC2)cc1
InChIKey: ZYSAKJROYRNRCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain homogenate AchE
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.5, ALogP 3, HBA 4, HBD 0, PSA 18.95, QED 0.74
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCN3CCCCC3)CC2)cc1
InChIKey: QVIIDWWABZYHCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain homogenate AchE
Measurement: IC50 = 93.75 nM (pChEMBL 7.03000020980835)
Descriptors: MW 399.53, ALogP 4.16, HBA 3, HBD 0, PSA 9.72, QED 0.72
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCN3CCCC3)CC2)cc1
InChIKey: VFHWFWNFMSLODT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain homogenate AchE
Measurement: IC50 = 18.75 nM (pChEMBL 7.730000019073486)
Descriptors: MW 385.5, ALogP 3.77, HBA 3, HBD 0, PSA 9.72, QED 0.75
Compound (SMILES): N#Cc1ccccc1-c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: WDHBXSBNUQDWLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain homogenate AchE
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 479.57, ALogP 6.41, HBA 3, HBD 0, PSA 30.27, QED 0.32
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]
InChIKey: OSZNNLWOYWAHSS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AchE
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccccc1C(F)(F)F
InChIKey: RVAGAHLIJPXBEV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.25, ALogP 3.48, HBA 5, HBD 2, PSA 68.94, QED 0.89
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccc(Cl)cc1
InChIKey: FTFJWXKUFGYKLO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 251.7, ALogP 3.12, HBA 5, HBD 2, PSA 68.94, QED 0.86
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CN3CCOCC3)CC2)cc1
InChIKey: BNKOGVVBAYMLMZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 493.58, ALogP 0.31, HBA 8, HBD 2, PSA 125.48, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCCN(C)C)CC2)cc1
InChIKey: KSOLTKWEALJMDR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 479.6, ALogP 1.32, HBA 7, HBD 2, PSA 116.25, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)(CO)CO)CC2)cc1
InChIKey: NILIMKWDWHKQOZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 482.56, ALogP -0.03, HBA 8, HBD 4, PSA 153.47, QED 0.22
Compound (SMILES): CC[C@@]12CCC(=O)C(c3ccccc3)=C1c1ccc3[nH]ncc3c1C2
InChIKey: XMXSDIHLINKFLN-QFIPXVFZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 328.42, ALogP 4.79, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): CCC12CCC(=O)C(Br)=C1c1ccc3[nH]nc(F)c3c1C2
InChIKey: SCHWUMPHNXKRIU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 349.2, ALogP 4.12, HBA 2, HBD 1, PSA 45.75, QED 0.84
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1F
InChIKey: SBJQPCICDMXOFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 440.52, ALogP 4.14, HBA 5, HBD 0, PSA 51.24, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: GSLRAYXIFXOUFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 488.42, ALogP 5.25, HBA 4, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): c1ccc2[nH]c(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: GRTZXYPGMLGOPL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 238.25, ALogP 2.96, HBA 3, HBD 1, PSA 47.14, QED 0.71
Compound (SMILES): CCC1=C2c3ccc4[nH]ncc4c3CC2(CC)CCC1=O
InChIKey: LTTCWZPUBNOMTJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 280.37, ALogP 4.04, HBA 2, HBD 1, PSA 45.75, QED 0.9
Compound (SMILES): CCC12CCC(=O)C(C(=O)OC)=C1c1ccc3[nH]ncc3c1C2
InChIKey: MEWRVCQMJAABQU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 310.35, ALogP 2.8, HBA 4, HBD 1, PSA 72.05, QED 0.68
Compound (SMILES): COc1ccc(C2=CCN(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: DAGCZIQXMUAAMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.49, ALogP 4.13, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(C2=C(C)CN(c3ccc(Cl)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: FATUSYRTNMACEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.97, ALogP 5.03, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCN2CCCC2)c1
InChIKey: HXCJZIBJTFITNI-QCKNELIISA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human galanin Gal3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.5, ALogP 5.98, HBA 4, HBD 0, PSA 45.14, QED 0.44
Compound (SMILES): Cc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: GNZSGRLCSBCVRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.39, ALogP 5.6, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CC[C@@]12CCC(=O)C(Cl)=C1c1ccc3[nH]ncc3c1C2
InChIKey: BNTJUODTMMDJNM-INIZCTEOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 286.76, ALogP 3.83, HBA 2, HBD 1, PSA 45.75, QED 0.87
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCOCC1
InChIKey: PBEBNQYLOCTQOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 463.36, ALogP 4.14, HBA 5, HBD 0, PSA 51.24, QED 0.62
Compound (SMILES): O=C1CC[C@@]2(CCC3CC3)Cc3c(ccc4[nH]ncc34)C2=C1Br
InChIKey: GPLBMHOXSCTHHS-IBGZPJMESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 371.28, ALogP 4.76, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): COc1ccc(C2=C(C)CN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: DYNAIHDYKQVCQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 475.42, ALogP 5.69, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: WRBLMUFLYRGRPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 461.39, ALogP 5.3, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): CCC12CCC(=O)C=C1c1ccc3[nH]ncc3c1C2
InChIKey: KUCGCBYXZWCFQC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 252.32, ALogP 3.26, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCC1
InChIKey: YYXDIKIRKOJMRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 447.36, ALogP 4.91, HBA 4, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(F)(F)CC1
InChIKey: CSADWEJVKHYOSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.37, ALogP 5.54, HBA 4, HBD 0, PSA 42.01, QED 0.5
Compound (SMILES): CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2
InChIKey: HIMQJMWVIJRMHV-INIZCTEOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 320.31, ALogP 4.19, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): COc1ccc(N2CCC(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1F
InChIKey: JZLJFPPMJZLDTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.53, ALogP 4.23, HBA 5, HBD 0, PSA 51.24, QED 0.61
Compound (SMILES): COc1ccc(C2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: QFCKEEGOMLEOKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 463.41, ALogP 5.39, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): O=C1C(c2ccc(Cl)c(Cl)c2)=CCN1c1ccc(Cl)c(OCCN2CCCCC2)c1
InChIKey: BHRKWWDDZSRXHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 465.81, ALogP 5.94, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: KGKKCFGQNUZEKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 475.42, ALogP 5.54, HBA 4, HBD 0, PSA 42.01, QED 0.53