lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(N)=O)C(=O)N[C@@H](Cc2ccc(NC(N)=O)cc2)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: HZUIVSBKZLYWMW-VNSWYONZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1133.33
Compound (SMILES): CONC(=O)Nc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC(N)=O)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](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: JJFIHJLYGXBAFI-ZWPYVRRPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1163.35
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIKey: XNCLQDHGWMNJRY-XJVQTVDVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 784.96, ALogP -0.31, HBA 11, HBD 10, PSA 270.86, QED 0.09
Compound (SMILES): CN1C2CCC1C1COC(=O)CCC(=O)CCC(=O)Nc3ccc(cc3)C1C2
InChIKey: QLJHRHJFUIHEAT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.48, ALogP 2.88, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): CN1C2CCC1C1COC(=O)CCSCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: LXDSBNMMECZLMT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 388.53, ALogP 3.26, HBA 5, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O
InChIKey: KXPKJVIQPPHENQ-IHZBLBIESA-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 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 710.84, ALogP 0.35, HBA 7, HBD 8, PSA 238.58, QED 0.04
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]1C(=O)NCCN=C(N)N
InChIKey: FRLGHEFWPNKBDQ-VWPRMMSESA-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 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 681.8, ALogP 0.91, HBA 7, HBD 6, PSA 209.92, QED 0.06
Compound (SMILES): NC(N)=NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: DNDWQJKQEQLRTQ-GOGZTAQTSA-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 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 639.76, ALogP 0.74, HBA 7, HBD 6, PSA 206.84, QED 0.07
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]1C(=O)NCCN=C(N)N
InChIKey: VZGJDZXPTNTGFA-AOJHZZQJSA-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 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 707.83, ALogP 1.9, HBA 7, HBD 6, PSA 201.47, QED 0.06
Compound (SMILES): N=C(N)NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: XJNKMZCGJSOFTK-KMKAFXEASA-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 = 4393 nM (pChEMBL 5.360000133514404)
Descriptors: MW 661.81, ALogP 2.37, HBA 6, HBD 6, PSA 161.67, QED 0.08
Compound (SMILES): Cn1c(O)c(-c2[nH]c3ccccc3c2N=O)c2cccc(Br)c21
InChIKey: RQGLDKGZSNDMAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.21, ALogP 5.19, HBA 4, HBD 2, PSA 70.38, QED 0.48
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 150V mutant
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 906.09, ALogP 3.57, HBA 12, HBD 6, PSA 255.35, QED 0.05
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: CUIDQTVRAWOMCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.42, ALogP 1.27, HBA 7, HBD 2, PSA 135.17, QED 0.78
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1032.26
Compound (SMILES): CCOc1nc(C(=O)NCc2ccccc2S(N)(=O)=O)cc(N)c1C#N
InChIKey: FTIAKTLRFKSDFR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
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: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [125I](Leu8,DTrp22,Tyr25)-SRIF28 binding to human sst1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 956.16, ALogP -2.54, HBA 14, HBD 13, PSA 355.08, QED 0.06
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: 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 = 289 nM (pChEMBL 6.539999961853027)
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: 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 = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 473.62, ALogP 2.95, HBA 4, HBD 3, PSA 119.96, QED 0.24
Compound (SMILES): CN1CCCCCCCCCC(=O)OCC2C(CC3CCC2N3C)c2ccc1cc2
InChIKey: GFWKSCDPOYKBDG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: 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 = 3852 nM (pChEMBL 5.409999847412109)
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: 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 = 3177 nM (pChEMBL 5.5)
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: 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 = 1488 nM (pChEMBL 5.829999923706055)
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: 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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07
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: 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 = 42 nM (pChEMBL 7.380000114440918)
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: 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 = 50 nM (pChEMBL 7.300000190734863)
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: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R transfected in HEK293 cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
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: 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 = 219 nM (pChEMBL 6.659999847412109)
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: 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 = 154 nM (pChEMBL 6.809999942779541)
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: 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 = 403 nM (pChEMBL 6.389999866485596)
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: 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 = 19213 nM (pChEMBL 4.71999979019165)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1Cl
InChIKey: ZVDDPXIWKBBCQE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2
Measurement: Ki > 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 383.86, ALogP 2.05, HBA 6, HBD 2, PSA 111.38, QED 0.79
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: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 548.63, ALogP 3.48, HBA 9, HBD 3, PSA 157.33, QED 0.12
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: PTXOOZZUDQZJHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
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-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.51, ALogP 4.34, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIKey: NIBYCXOKANETJM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 2b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 638.14, ALogP 9.07, HBA 5, HBD 1, PSA 84.66, QED 0.18
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: IRVGZJHWMUWHKA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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: 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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 408.52, ALogP 5.11, HBA 3, HBD 1, PSA 37.49, QED 0.59
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 3720 nM (pChEMBL 5.429999828338623)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 1474 nM (pChEMBL 5.829999923706055)
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: 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 = 7441 nM (pChEMBL 5.130000114440918)
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: 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 = 15358 nM (pChEMBL 4.809999942779541)
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: 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 = 425 nM (pChEMBL 6.369999885559082)
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: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
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: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
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: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
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)c3ccc(C)cc3)CC2)cc1
InChIKey: KRGBAILWDVNOCW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
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: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
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(=O)(=O)Cc3ccccc3)CC2)cc1
InChIKey: BXOTYZMFPUKYAU-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 < 1 nM (pChEMBL 9)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 472.59, ALogP 1.19, HBA 7, HBD 2, PSA 130.08, QED 0.33
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccccc1
InChIKey: GHXPCAXQBVCFNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
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: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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(C(C)=O)CC2)cc1
InChIKey: NPWNPFHGYNOBOO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 408.48, ALogP 1, HBA 6, HBD 2, PSA 113.01, QED 0.41
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 whole RBC AChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 482.56, ALogP -0.03, HBA 8, HBD 4, PSA 153.47, QED 0.22
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: WRBLMUFLYRGRPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human 5HT1B 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): Fc1ccc(Cn2ccnc2)cc1
InChIKey: LOHJXVMUYVDWOW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17,20-lyase component of P450-17alpha
Measurement: IC50 = 18440 nM (pChEMBL 4.730000019073486)
Descriptors: MW 176.19, ALogP 2.07, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Clc1ccc(Cn2ccnc2)cc1
InChIKey: RPLWYOLCHGTNSX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 192.65, ALogP 2.58, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Brc1ccc(Cn2ccnc2)cc1
InChIKey: MZJSYLIOMLCYIS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 237.1, ALogP 2.69, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): Cc1ccc(Cn2ccnc2)cc1
InChIKey: DQXGQHAFADWCKG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 172.23, ALogP 2.24, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): c1ccc2[nH]c(-c3ccncc3)nc2c1
InChIKey: UYWWLYCGNNCLKE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: PYRWEZBEXFMUHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): c1cn(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)cn1
InChIKey: AQFXVMZZFFFSCG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.41, ALogP 3.95, HBA 4, HBD 1, PSA 46.5, QED 0.55
Compound (SMILES): COC(=O)C(Cc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC
InChIKey: SUACYXRSGYYBGT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 407.44, ALogP 2.02, HBA 6, HBD 2, PSA 119, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)CC1
InChIKey: OLLCPXMBOYVHAF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 = 47793 nM (pChEMBL 4.320000171661377)
Descriptors: MW 350.49, ALogP 3.46, HBA 4, HBD 1, PSA 35.16, QED 0.61
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCO)c1=O
InChIKey: KQEYNZWYFCBEOF-MGUUAAOPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 647.94
Compound (SMILES): CCOC(Cc1cccc2c1ccn2CCCc1nc(-c2ccccc2)oc1C)C(=O)O
InChIKey: DKDATBYVPQYIRT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 432.52, ALogP 5.27, HBA 5, HBD 1, PSA 77.49, QED 0.37
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3F)oc2C)c1)C(=O)O
InChIKey: OEAWGOQTYLNWOU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 422.46, ALogP 4.82, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIKey: SHOGGUIWMZFVFY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 268.4, ALogP 3.48, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3C)oc2C)c1)C(=O)O
InChIKey: QWORIWQTCIYNKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 418.49, ALogP 4.99, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)O
InChIKey: PAWOPJKHTZCKMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 438.91, ALogP 5.34, HBA 5, HBD 1, PSA 77.49, QED 0.4
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3OC)oc2C)c1)C(=O)O
InChIKey: UVONRKUHROLAFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 434.49, ALogP 4.69, HBA 6, HBD 1, PSA 86.72, QED 0.41
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl)s2)n1
InChIKey: HHOVRZGUSBMKKU-ZDUSSCGKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCa
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 436.37, ALogP 3.85, HBA 6, HBD 3, PSA 92.93, QED 0.52
Compound (SMILES): c1cc(-c2ccc(CN3CCCCC3)cc2)ccc1CN1CCCCC1
InChIKey: KPTFXOABKWRVBF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 348.53, ALogP 5.33, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cccc(Cl)c3)oc2C)c1)C(=O)O
InChIKey: HMMQETYZLNQVSF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.91, ALogP 5.34, HBA 5, HBD 1, PSA 77.49, QED 0.4
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(Cl)cc(Cl)c3)oc2C)c1)C(=O)O
InChIKey: RQMKNZHMAWCBJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 473.36, ALogP 5.99, HBA 5, HBD 1, PSA 77.49, QED 0.34
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)O
InChIKey: PMZZWDLQGMUYFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.52, ALogP 4.7, HBA 7, HBD 1, PSA 95.95, QED 0.36
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2[nH]ccc2c1
InChIKey: OQKKLDHMNWLVNH-CYXNTTPDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.53, ALogP 4.61, HBA 3, HBD 3, PSA 57.28, QED 0.43
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)nc2c1=O
InChIKey: MQFLPQUECNRXNT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.5, ALogP 1.97, HBA 6, HBD 3, PSA 129.71, QED 0.41
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: CFCFEXCFOQWYQK-UPVQGACJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.5, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nc2c1=O
InChIKey: UZYVMMMONZXOCT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 453.52, ALogP 2.01, HBA 6, HBD 3, PSA 129.71, QED 0.38
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccoc2c1
InChIKey: LGWFAAILRNJWJB-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of alpha-3-beta-4 nAChR expressed in SHSY5Y cells by FLIPR assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: CTNVRGOKCPAVEY-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity to f9a
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 502.58, ALogP 4.71, HBA 8, HBD 0, PSA 88.97, QED 0.33
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1
InChIKey: IPKZCLGGYKRDES-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of alpha-3-beta-4 nAChR expressed in SHSY5Y cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 1.65, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1
InChIKey: KXRDIOFRBCTDOP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.47, ALogP 4.37, HBA 7, HBD 3, PSA 104.21, QED 0.58
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: CCPDVJVWPABVLL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against human adenosine A3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.38, ALogP -1.01, HBA 8, HBD 3, PSA 156.15, QED 0.5
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1
InChIKey: AFLJKKMTBWNZFE-AWEZNQCLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Inhibition of alpha-1-beta-1-gamma-delta nAChR expressed in TE671cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.4, ALogP 2.73, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1
InChIKey: CXDMUUBLDHSHNL-AWEZNQCLSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Inhibition of alpha-1-beta-1-gamma-delta nAChR expressed in TE671cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.33, ALogP 2.26, HBA 3, HBD 1, PSA 45.48, QED 0.91
Compound (SMILES): C1CNCCN1
InChIKey: GLUUGHFHXGJENI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 86.14, ALogP -0.82, HBA 2, HBD 2, PSA 24.06, QED 0.4
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIKey: YJVFQVDWQUJXRE-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to f7a
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 520.59, ALogP 3.94, HBA 8, HBD 1, PSA 108.27, QED 0.35
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4F)c(=O)c32)cc1
InChIKey: YNAITOPHNFDVOT-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity to aPC
Measurement: Ki > 76000 nM (pChEMBL 4.11899995803833)
Descriptors: MW 538.58, ALogP 4.08, HBA 8, HBD 1, PSA 108.27, QED 0.33
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C)CCCc4ccccc43)C(F)(F)F)cc12
InChIKey: BMVXBVREUULMTM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR assessed as NF-kappaB-mediated transrepression of secreted placental alkaline phosphatase gene in human A549 cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 460.45, ALogP 4.41, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): CCC[C@H](CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O
InChIKey: FWXXCSISWQQOGS-LLVKDONJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of dog ACE
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 339.46, ALogP 3.49, HBA 5, HBD 2, PSA 92.18, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: BJCKKLXERBMNHP-MOSHPQCFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of [125I]echistatin binding to integrin alphaVbeta3 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): CN1CCN(C2=Nc3ccc(Cl)cc3Oc3ccccc32)CC1
InChIKey: FSRSEANZUZHDHK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor transfected in SK-N-MC cells at 30 nM
Measurement: Kd = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)cc21
InChIKey: ONXIXHMYSNAGEX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 516.55, ALogP 2.33, HBA 7, HBD 2, PSA 129.02, QED 0.51
Compound (SMILES): Cc1cccc2c1CCCC2CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIKey: NGYTUHRRJCITEK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of fluorescent-labeled Dexamethasone binding to GR
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.45, ALogP 4.55, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3c(Br)cccc23)[nH]c2ccccc12
InChIKey: HYMACPDEJIEMST-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-fused DYRK2 expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.18, ALogP 5.18, HBA 3, HBD 3, PSA 81.24, QED 0.43
Compound (SMILES): OB1OCc2ccccc21
InChIKey: XOQABDOICLHPIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 133.94
Compound (SMILES): OB1OCc2cc(F)ccc21
InChIKey: LFQDNHWZDQTITF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 151.93
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-ZWDYZTTJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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-BOYZONONSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 562 nM (pChEMBL 6.25)
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-ZELYBYEASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
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-LAJGZZDBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
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-JTOATLMJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, 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-JDIHBLRXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 2968 nM (pChEMBL 5.53000020980835)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07