lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIKey: UYXFMZOYTZMHFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.37, ALogP 2.43, HBA 4, HBD 3, PSA 112.57, QED 0.7
Compound (SMILES): CCCCC#Cc1nc(NC(=O)Nc2cccc(Cl)c2)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: XDTNYBDDMRQHFY-CMCWBKRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 542, ALogP 2.42, HBA 9, HBD 5, PSA 163.52, QED 0.22
Compound (SMILES): COC(=O)c1c(NC(=O)CC2Nc3ccccc3NC2=O)sc2c1CCCC2
InChIKey: KSOZEWMJYMLMFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.47, ALogP 3.17, HBA 6, HBD 3, PSA 96.53, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)sc2c1CCCC2
InChIKey: CETRVVOWXTWANO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.55, ALogP 5.26, HBA 6, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): COC(c1ccc(C)cc1N)c1ccccc1CN(C)C
InChIKey: BSUHUYQWXIGAFH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory activity against DAT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 284.4, ALogP 3.37, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2CN(C)C)c(N)c1
InChIKey: BJJMXMMHXNEXRL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory activity against DAT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 268.36, ALogP 2.87, HBA 3, HBD 1, PSA 46.33, QED 0.68
Compound (SMILES): Cc1ccc(N)c(-c2ccccc2CN(C)C)c1
InChIKey: LBFUCVLJJXYYQF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory activity against DAT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 240.35, ALogP 3.31, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PBLVWNJUSBYJFE-IMIIHFCZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 561.99, ALogP 2.28, HBA 9, HBD 5, PSA 163.52, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccccc2F)cc1
InChIKey: JIAQOFKSCXGVHA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.44, ALogP 3.27, HBA 4, HBD 1, PSA 60.85, QED 0.78
Compound (SMILES): Nc1c(C(=O)c2ccccc2)cnn1-c1ccccc1
InChIKey: YMGWYPXWGVJIAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 263.3, ALogP 2.69, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: HUAMIBCEKZFYST-BCLKUREPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 845.96, ALogP -1.14, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): N#Cc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIKey: MFQSMNKWWIQGSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 306.3, ALogP 2.7, HBA 5, HBD 1, PSA 84.7, QED 0.75
Compound (SMILES): O=C(NCCCO)c1ccc(CSc2nc(O)c3c4c(sc3n2)CCC4)cc1
InChIKey: JJKIJBUJTUDHFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.54, ALogP 3.29, HBA 7, HBD 3, PSA 95.34, QED 0.31
Compound (SMILES): N#Cc1ccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)cc1
InChIKey: WIONSZYEDDEDKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.3, ALogP 2.7, HBA 5, HBD 1, PSA 84.7, QED 0.75
Compound (SMILES): Nc1c(C(=O)c2cccc(-c3cccnc3)c2)cnn1-c1ccc(F)cc1
InChIKey: MDPZNDLAGKIDFD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 358.38, ALogP 3.89, HBA 5, HBD 1, PSA 73.8, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIKey: IYNMVGGOTRCWGJ-KSEFKAEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1134.25
Compound (SMILES): Nc1c(C(=O)c2ccc(-c3cccnc3)cc2)cnn1-c1ccc(F)cc1
InChIKey: KSUBRNWNBRUYKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 358.38, ALogP 3.89, HBA 5, HBD 1, PSA 73.8, QED 0.56
Compound (SMILES): Nc1c(C(=O)c2cccc(-c3ccncc3)c2)cnn1-c1ccc(F)cc1
InChIKey: FZARWELZTDACPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.38, ALogP 3.89, HBA 5, HBD 1, PSA 73.8, QED 0.56
Compound (SMILES): Nc1c(C(=O)c2cccc(-c3ccncc3)c2)cnn1-c1ccc(F)cc1F
InChIKey: NZWFFENQMLVUIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.37, ALogP 4.03, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)nc(C#CC(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UUCNGRBVWRGMEH-NYOCXEDJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 592.01, ALogP 1.96, HBA 10, HBD 6, PSA 183.75, QED 0.18
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: KGRXCESVCIYMSX-OVWBULDYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 461.6, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JEKKEWLNXYNJMU-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 491.89, ALogP 0.89, HBA 10, HBD 5, PSA 172.75, QED 0.31
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1=O
InChIKey: NGYGGBLAVBSGBJ-UHFFFAOYSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.26, ALogP 1.3, HBA 6, HBD 2, PSA 135.48, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: KKLZJEYRXAYTNI-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 587.76, ALogP 1.48, HBA 9, HBD 5, PSA 163.52, QED 0.22
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCC(F)CC1.O=C(O)C(F)(F)F
InChIKey: ITRPCOIXGITOPC-NRGKXMCZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 2.44, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(Cl)c(NC(=O)Cc2ccccc2)c1
InChIKey: SXPLBRDHWQVKKC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.8, ALogP 3.32, HBA 3, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc3nc(C(=O)O)cc(O)c3c2Br)ccc1O
InChIKey: DXDHCVCAJKZAHT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human TR-beta-1 by radioligand binding assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 497.14, ALogP 5.78, HBA 5, HBD 3, PSA 99.88, QED 0.42
Compound (SMILES): Nc1c(/C(=N/O)c2ccccc2)cnn1-c1ccccc1
InChIKey: PQIDHMWDANJKLM-XDJHFCHBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 278.32, ALogP 2.68, HBA 5, HBD 2, PSA 76.43, QED 0.44
Compound (SMILES): Cc1ccccc1-n1ncc(C(=O)c2ccccc2)c1N
InChIKey: WYGCUSHOHRVKKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 277.33, ALogP 2.99, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: BXNMTOQRYBFHNZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK cells assessed as NFkappaB induction after 24 hrs by specific secreted alkaline phosphatase gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.39, ALogP 2.47, HBA 6, HBD 2, PSA 86.19, QED 0.76
Compound (SMILES): Nc1c(C(=O)c2ccccc2)cnn1-c1cccc([N+](=O)[O-])c1
InChIKey: KKWUIEVKFPBUKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 308.3, ALogP 2.59, HBA 6, HBD 1, PSA 104.05, QED 0.45
Compound (SMILES): Nc1c(C(=O)c2cccc(C#CCO)c2)cnn1-c1ccc(F)cc1
InChIKey: ABLHKLIEDOTYMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 335.34, ALogP 2.17, HBA 5, HBD 2, PSA 81.14, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1
InChIKey: UDVYMPJUORTTMR-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 using 100 uM ATP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.5, ALogP 1.95, HBA 9, HBD 3, PSA 127.3, QED 0.59
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3c(OC)cccc3OC)cc21
InChIKey: AZIYOISZTYFYLL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 381.54, ALogP 5.88, HBA 4, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4c(ccn4C)c2)CCC3)n1
InChIKey: UHSVQDWWSUMJRF-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.42, ALogP 4.36, HBA 4, HBD 0, PSA 35.64, QED 0.55
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
InChIKey: IGKYKALCCDIEDH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.51, ALogP 6.01, HBA 3, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3cccc(O)c3Cl)cc21
InChIKey: AZXWUJXCVIDGJV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 371.93, ALogP 6.22, HBA 3, HBD 2, PSA 32.26, QED 0.48
Compound (SMILES): Cn1ccc2cc(-c3c(-c4ccccn4)nn4c3CCC4)ccc21
InChIKey: YOGPWCKLUSWYNP-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 314.39, ALogP 4.05, HBA 4, HBD 0, PSA 35.64, QED 0.56
Compound (SMILES): CN1CCc2ccccc2Cc2cc(O)c(Cl)cc2CC1
InChIKey: NVVFACNDFFNYNI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2L dopamine receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cn1cnc2cc(-c3c(-c4ccccn4)nn4c3CCC4)ccc21
InChIKey: RNFBTGRBXWLYBS-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 = 19630 nM (pChEMBL 4.710000038146973)
Descriptors: MW 315.38, ALogP 3.45, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): COc1ccc(F)cc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2
InChIKey: VRGIPALWMYWNEK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 433.59, ALogP 7.06, HBA 3, HBD 1, PSA 21.26, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4c(c2)ncn4CCCOC2CCCCO2)CCC3)n1
InChIKey: FEZFMQOPZJEIEX-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 = 14540 nM (pChEMBL 4.840000152587891)
Descriptors: MW 457.58, ALogP 5.15, HBA 7, HBD 0, PSA 66.99, QED 0.36
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4c(c2)ncn4CCCOC2CCCCO2)CCC3)nc1
InChIKey: VTPAYYPWGCIXCD-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.55, ALogP 4.84, HBA 7, HBD 0, PSA 66.99, QED 0.38
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1ccccc12
InChIKey: LAVHXGNOROFSCU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 226.23, ALogP 2.96, HBA 3, HBD 1, PSA 50.44, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(-c2cn(C)c(=O)cc2CO)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: WBOJZWJAAZJUPQ-DGBZGGMNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.46, ALogP 1.55, HBA 5, HBD 2, PSA 88.56, QED 0.81
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(O)c3)cc1n2C1CC1
InChIKey: RFAPGAPICNQXOM-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.39, ALogP 3.75, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(O)cc3)cc1n2C1CC1
InChIKey: DBHRNNUAKNLSTN-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 3.75, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NCCc4ccc(OC)c(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RKHFTDCSAUSEQQ-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 515.53, ALogP -0.04, HBA 11, HBD 5, PSA 181.98, QED 0.26
Compound (SMILES): Cc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: FQFOFBNCKZEOCQ-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 252.25, ALogP 1.62, HBA 6, HBD 3, PSA 103.54, QED 0.75
Compound (SMILES): C[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIKey: HGUDCSBIBQSBGQ-GNAFDRTKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 463.61, ALogP 7.05, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): COCCC(=O)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1
InChIKey: IKVLVCWXKRSDND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 348.41, ALogP 3.86, HBA 5, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): C[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIKey: HGUDCSBIBQSBGQ-BQAIUKQQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 463.61, ALogP 7.05, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): Cc1cnc(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)cn1
InChIKey: QCQCMNUQTMIKHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 382.43, ALogP 4.24, HBA 6, HBD 2, PSA 92.69, QED 0.54
Compound (SMILES): CC(C)(CCCN1CCCC(c2cnco2)C1)S(=O)(=O)c1ccccc1
InChIKey: VZHJJBFDOPZNIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-HT from the cloned human 5-HT1A receptor expressed in HeLa cells
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 376.52, ALogP 3.89, HBA 5, HBD 0, PSA 63.41, QED 0.73
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc2ncc(/C(O)=C/C(=O)C(=O)O)c(O)c2c1
InChIKey: BFJBLHQIHXGRDD-VQCVYIJISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of MgCl2 by gel-based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 373.27, ALogP 1.05, HBA 8, HBD 5, PSA 182.32, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC23CC4CC(CC(C4)C2)C3)c2ccccc12)C(=O)O
InChIKey: VVKBKPBAKDXLOT-UEJOTSENSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1212.37
Compound (SMILES): O=C(O)C(=O)O.O[C@H](CCN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: LBZCFIOVPDHQQT-LNLSOMNWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.6, ALogP 6.02, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): NCC(c1ccccc1Cl)N1CCOCC1
InChIKey: OJHPTRVTZGOWAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 240.73, ALogP 1.67, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)cccc12
InChIKey: BSCZPVUHFUQDQP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 240.26, ALogP 3.27, HBA 3, HBD 1, PSA 50.44, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1c(C)c(O)ccc12
InChIKey: FHUIWSFQSGCBEN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 256.26, ALogP 2.97, HBA 4, HBD 1, PSA 59.67, QED 0.54
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1cc(Br)ccc12
InChIKey: FTLWRBYUURZGIV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 305.13, ALogP 3.72, HBA 3, HBD 1, PSA 50.44, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOCC1
InChIKey: CBHOUOHFUVTLFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 374.44, ALogP 4.25, HBA 5, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4[nH]cnc4c2)CCC3)n1
InChIKey: YIACYWZAPISCDQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 315.38, ALogP 3.74, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(C)c4c2)CCC3)n1
InChIKey: SXNCFFITOIFUMU-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 329.41, ALogP 3.75, HBA 5, HBD 0, PSA 48.53, QED 0.56
Compound (SMILES): NCc1cccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1
InChIKey: FXVJVTDGWQCYOQ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.43, ALogP 3.5, HBA 5, HBD 2, PSA 80.88, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-NRSPTQNISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2S(N)(=O)=O)cc1
InChIKey: PXSZIIQVGWAFNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 332.43, ALogP 2.88, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: UAJYCSUKECWQFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 332.43, ALogP 2.88, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): O=C(O)c1nc(-c2sccc2[N+](=O)[O-])nc(O)c1O
InChIKey: CTBVBLUYSQJGIV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving magnesium chelation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 283.22, ALogP 1.22, HBA 8, HBD 3, PSA 146.68, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C(=O)CN(S(=O)(=O)c2ccccn2)CC[C@H]1C
InChIKey: LMZYZVWKTJFLSL-AOUJKTHWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: UVTIJQDSGQQUDX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 384.36, ALogP 4.1, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C(=O)CN(S(=O)(=O)c2ccccn2)CC[C@@H]1C
InChIKey: LMZYZVWKTJFLSL-JVFUWBCBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2cccc(OC(F)(F)F)c2)o1
InChIKey: BNRFCNNNVLUTOS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 431.38, ALogP 4.12, HBA 9, HBD 2, PSA 102.92, QED 0.45
Compound (SMILES): Cc1cccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)c1
InChIKey: WNWMNXLHKCHCBW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.41, ALogP 3.53, HBA 8, HBD 2, PSA 93.69, QED 0.54
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N(C)C)cc21
InChIKey: UYRXAUJWAVZHMT-LIRRHRJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.37, ALogP 4.43, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(-n3ccnn3)cc21
InChIKey: FPQRVMRURWGBHW-LIRRHRJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 373.29, ALogP 4.76, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): COc1cccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)c1
InChIKey: LHXIQZMAQSEAOI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 377.41, ALogP 3.23, HBA 9, HBD 2, PSA 102.92, QED 0.51
Compound (SMILES): COc1ccccc1Nc1nnc(-c2c(NCc3ccncc3)ncn2C)o1
InChIKey: KLWYTGUANSIRKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.41, ALogP 3.23, HBA 9, HBD 2, PSA 102.92, QED 0.51
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)CC1
InChIKey: CCZSCWIBOWLLIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 415.5, ALogP 4.08, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccc(F)cc3)c2)ccn1)C1CCOCC1
InChIKey: RWOFIHYHMILOTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.43, ALogP 4.39, HBA 5, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)c(NS(C)(=O)=O)ccc12
InChIKey: YDPNHHGRSZZASJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 333.37, ALogP 2.64, HBA 5, HBD 2, PSA 96.61, QED 0.55
Compound (SMILES): OCCCn1cnc2ccc(-c3c(-c4ccccn4)nn4c3CCC4)cc21
InChIKey: SYCWRTUPLPDKDX-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 359.43, ALogP 3.29, HBA 6, HBD 1, PSA 68.76, QED 0.59
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN(C)C)c4c2)CCC3)n1
InChIKey: OSOLSDDKICGWFS-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.53, ALogP 4.17, HBA 6, HBD 0, PSA 51.77, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
InChIKey: QUCQEUCGKKTEBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.41, ALogP 3.38, HBA 4, HBD 0, PSA 40.8, QED 0.68
Compound (SMILES): CC(C)(O)C1Cc2cc3cc(-c4cc(O)cc(O)c4)oc3cc2O1
InChIKey: HMTMYIWMPJSCAZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 326.35, ALogP 3.59, HBA 5, HBD 3, PSA 83.06, QED 0.67
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: YVTJSNCUSIOECZ-RKZZBMIESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.42, ALogP 2.19, HBA 4, HBD 1, PSA 68.33, QED 0.83
Compound (SMILES): CC(C)N1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2ccccc21
InChIKey: QPMKLHVPIXWKHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 367.47, ALogP 4.12, HBA 3, HBD 2, PSA 40.29, QED 0.64
Compound (SMILES): Cc1c(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc(=O)n1C.O=C(O)C(F)(F)F
InChIKey: QEBPNHKYQHLAFX-DGBZGGMNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 2.36, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): Cc1c(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc(Br)c(=O)n1C.O=C(O)C(F)(F)F
InChIKey: DCPHSPYHDFZSSO-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.35, ALogP 3.12, HBA 4, HBD 1, PSA 68.33, QED 0.78
Compound (SMILES): CCN(CCC#N)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WUMLUKPMTBLSQX-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 368.28, ALogP 3.37, HBA 3, HBD 1, PSA 64.33, QED 0.81
Compound (SMILES): Cc1ccccc1Nc1nnc(-c2c(NCc3ccncc3)ncn2C)o1
InChIKey: WXCPEWRWHRGFIR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.41, ALogP 3.53, HBA 8, HBD 2, PSA 93.69, QED 0.54
Compound (SMILES): Brc1cccc(-c2cc(NCc3ccncc3)n3ncnc3n2)c1
InChIKey: SIJAJBIYANDPCR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 using 100 uM ATP
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 381.24, ALogP 3.56, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Cl)c(Cl)c2)o1
InChIKey: ZVOCXKULCIMARG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 416.27, ALogP 4.53, HBA 8, HBD 2, PSA 93.69, QED 0.48
Compound (SMILES): COc1ccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)cc1OC
InChIKey: QJNOSASLYRSGGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 407.43, ALogP 3.24, HBA 10, HBD 2, PSA 112.15, QED 0.45
Compound (SMILES): CC(C)=CCCC1=C[C@H](c2c(O)cc3c(c2O)C(=O)C[C@@H](c2cc(O)ccc2O)O3)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
InChIKey: ZXTQHAMOONDJDJ-YTAXAHCSSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR DS-PTP
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 694.73, ALogP 7.48, HBA 11, HBD 8, PSA 205.21, QED 0.05
Compound (SMILES): CC1=C[C@@H](c2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
InChIKey: WTGKDESIYCVAOP-UNTHUGQZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR DS-PTP
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 580.59, ALogP 6.76, HBA 9, HBD 7, PSA 171.82, QED 0.09
Compound (SMILES): CCCN1CC(CNCCc2c[nH]c3ccccc23)Oc2ccccc21
InChIKey: DILXVXUGQQJSKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 12.76 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.48, ALogP 3.98, HBA 3, HBD 2, PSA 40.29, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(O)nc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QTFVEORRNZRVKO-IMAQHAHESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.4, ALogP 2.46, HBA 4, HBD 2, PSA 79.45, QED 0.89
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FAHTZPBUZKWXPT-CUEJGGQRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.43, ALogP 2.05, HBA 4, HBD 1, PSA 68.33, QED 0.91
Compound (SMILES): CC1(C)C=C(CSCCc2ccccc2)c2cc(-c3cccc(O)c3Cl)ccc2N1
InChIKey: YQBRTDYULQKXOO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.02, ALogP 7.28, HBA 3, HBD 2, PSA 32.26, QED 0.4
Compound (SMILES): CC(C)N1CC(CNCCCc2c[nH]c3ccccc23)Oc2ccccc21
InChIKey: VKCUQIFDZDDWJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 90.42 nM (pChEMBL 7.039999961853027)
Descriptors: MW 363.5, ALogP 4.37, HBA 3, HBD 2, PSA 40.29, QED 0.61
Compound (SMILES): C[C@@H](c1ccc(-c2cc(F)c(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SYQJIBHZHCNYOM-IMAQHAHESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 375.42, ALogP 2.19, HBA 4, HBD 1, PSA 68.33, QED 0.89
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(OC)ccc3OC)cc21
InChIKey: KFCDOPDJQYNZBD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 381.54, ALogP 5.88, HBA 4, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): COc1cccc2c1OC(CN1CC=C(c3c[nH]c4ccc(F)cc34)CC1)CN2
InChIKey: BPBCGWPBILSOFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 154.85 nM (pChEMBL 6.809999942779541)
Descriptors: MW 393.46, ALogP 4.28, HBA 4, HBD 2, PSA 49.52, QED 0.69
Compound (SMILES): COc1cccc2c1OC(CN1CC=C(c3c[nH]c4ccc(F)cc34)CC1)CN2C
InChIKey: MEZAIHGIIAYINU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 139.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.49, ALogP 4.3, HBA 4, HBD 1, PSA 40.73, QED 0.7
Compound (SMILES): Cn1cnc2ccc(-c3c(-c4ccccn4)nn4c3CCC4)cc21
InChIKey: IOMYOMXAQCULTN-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.38, ALogP 3.45, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCO)c4c2)CCC3)n1
InChIKey: QLCHJBPDLYRMBA-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.46, ALogP 3.6, HBA 6, HBD 1, PSA 68.76, QED 0.58
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1ccc(Cl)cc1.[Cl-]
InChIKey: VKZKHKWSKAJSKS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to cloned human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): O=C1NC(=O)c2ccccc2C1=O
InChIKey: YIOFGHHAURBGSJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 175.14, ALogP 0.14, HBA 3, HBD 1, PSA 63.24, QED 0.45
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QFZFGUSKKOKRRM-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 399.38, ALogP 4.75, HBA 2, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C#N)cc21
InChIKey: CROGUKBPHFMYKB-UGSOOPFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.25, ALogP 5.05, HBA 2, HBD 1, PSA 35.82, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc([N+](=O)[O-])cc21
InChIKey: YBLHYQJAYABBGT-SJCJKPOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 351.23, ALogP 5.09, HBA 3, HBD 1, PSA 55.17, QED 0.62
Compound (SMILES): CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12
InChIKey: XETHJOZXBVWLLM-HUKCQOFTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 708.72, ALogP 6.25, HBA 12, HBD 8, PSA 214.44, QED 0.08
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)cc21
InChIKey: GIENPXSUZALJHK-SJCJKPOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.26, ALogP 4.28, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CNC(=O)c1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: JJMNVQSTRSYLOB-UGSOOPFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 363.29, ALogP 4.54, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C
InChIKey: LLJFMFZYVVLQKT-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 527.64, ALogP 3.52, HBA 6, HBD 2, PSA 121.88, QED 0.53
Compound (SMILES): CC1=C[C@H](c2c(O)ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
InChIKey: ZEZOBFSLMMTYFF-HQSFFLIMSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR DS-PTP
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 626.61, ALogP 5.75, HBA 11, HBD 8, PSA 205.21, QED 0.1
Compound (SMILES): NCc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1
InChIKey: JRMYGOQEFDLQJN-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 381.43, ALogP 3.5, HBA 5, HBD 2, PSA 80.88, QED 0.57
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(O)cc3)s2)cc1
InChIKey: KZMOBYGIRBRCFV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CN1CCc2ccccc2Cc2c(O)cccc2CC1
InChIKey: YAOWMUKUYWGVDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2L dopamine receptor
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1
InChIKey: SOLFHEZOCDBPSQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 371.42, ALogP 4.91, HBA 4, HBD 1, PSA 61.32, QED 0.56
Compound (SMILES): CCn1cc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc1=O.O=C(O)C(F)(F)F
InChIKey: FQNIHOKYKCWSFC-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 2.54, HBA 4, HBD 1, PSA 68.33, QED 0.88
Compound (SMILES): Cc1cccc(Cl)c1CNC(=O)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: OJIOGXGREHMVEE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 434.86, ALogP 3.6, HBA 7, HBD 5, PSA 144.67, QED 0.41
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1cccc(C)c12
InChIKey: PSZUCXJKMVSZSN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 240.26, ALogP 3.27, HBA 3, HBD 1, PSA 50.44, QED 0.48
Compound (SMILES): C=Cc1cccc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: SJQIGIXIMHFJSV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 252.27, ALogP 3.6, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCc1c(Cl)cccc1Cl
InChIKey: SBPHTZDKEFBAPI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 456.26, ALogP 4.37, HBA 8, HBD 4, PSA 141.87, QED 0.44