lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)cc1
InChIKey: VSQRATQPXJILRW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 285.73, ALogP 3.38, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)C(=O)c3cc(C)ccc32)c1
InChIKey: ABCIAVSYEOSYNR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 279.34, ALogP 3.34, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1ccc(CC2CN=C(N)N=C2N)cc1
InChIKey: VFZAHIZMEQZSOQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 216.29, ALogP 0.84, HBA 4, HBD 2, PSA 76.76, QED 0.77
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)/C(S)=N\c1ccc(F)cc1F
InChIKey: GCMGLCIONQJYDX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 606.85, ALogP 10.17, HBA 3, HBD 2, PSA 44.28, QED 0.04
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1c(F)cc(F)cc1F
InChIKey: WUZWQVYXEXVLMI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 608.77, ALogP 9.93, HBA 3, HBD 2, PSA 61.02, QED 0.1
Compound (SMILES): c1ccc(CCCCN2C3CCC2c2c(n(-c4ccccc4)c4ccccc24)C3)cc1
InChIKey: ZIKSLIAMFOSMMG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 406.57, ALogP 6.72, HBA 2, HBD 0, PSA 8.17, QED 0.32
Compound (SMILES): C[C@@](NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)(C(=O)Nc1ccccc1)c1ccc(Br)cc1
InChIKey: GDWPCPOKFLSGDZ-UPVQGACJSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 548.46, ALogP 3.7, HBA 6, HBD 5, PSA 127.76, QED 0.26
Compound (SMILES): CC(C)n1c2c(c3ccccc31)C1CCC(C2)N1CCCCc1ccccc1
InChIKey: DPCGTROJFNXOEE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 372.56, ALogP 6.31, HBA 2, HBD 0, PSA 8.17, QED 0.46
Compound (SMILES): Cn1c2c(c3ccccc31)C1CCC(C2)N1CCCCc1ccccc1
InChIKey: WSPJJPNQUVUIAC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 344.5, ALogP 5.26, HBA 2, HBD 0, PSA 8.17, QED 0.57
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(OC)c(C=O)cc3CC[C@@H]12
InChIKey: OUOIOYFLGHKBIG-MISYRCLQSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Effective concentration against DNA polymerase alpha
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.42, ALogP 3.69, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: YCCKDSXKAGIMNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 261.36, ALogP 3.61, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(=O)N1[C@H](CC2CCCCC2)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)NCC(=O)O
InChIKey: PZYDRSZIJKUDHC-IZZNHLLZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 533.63, ALogP 3.56, HBA 5, HBD 2, PSA 124.09, QED 0.56
Compound (SMILES): NC1=NCC(Cc2cccc(O)c2)C(N)=N1
InChIKey: LZPWIAMCHOARHU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 218.26, ALogP 0.24, HBA 5, HBD 3, PSA 96.99, QED 0.66
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3ccccc3N(C)C(=O)C2)cc1
InChIKey: FWMSCMAWBURVDX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 381.44, ALogP 4.22, HBA 5, HBD 0, PSA 63.38, QED 0.52
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Cl)c(Cl)cc3NC(=O)C2)cc1
InChIKey: OOHMNGFEBWKEFY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 436.3, ALogP 5.5, HBA 5, HBD 1, PSA 72.17, QED 0.45
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=CC(=O)NC3CCCCC3N2)cc1
InChIKey: WJASGKFVGUSBTB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.46, ALogP 3.1, HBA 5, HBD 2, PSA 71.84, QED 0.72
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1CCCc1cccnc1
InChIKey: JHJZSVHCUXVYQO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 335.43, ALogP 4.4, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CS(=O)(=O)Oc1cccc(CC2CN=C(N)N=C2N)c1
InChIKey: GHEADESGVXHDFE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 296.35, ALogP -0.13, HBA 7, HBD 2, PSA 120.13, QED 0.75
Compound (SMILES): NC1=NCC(Cc2ccc(Br)cc2)C(N)=N1
InChIKey: FICBIZIKLGWVOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 281.16, ALogP 1.29, HBA 4, HBD 2, PSA 76.76, QED 0.86
Compound (SMILES): NC1=NCC(Cc2cc(I)c(O)c(I)c2)C(N)=N1
InChIKey: FKVKQXNEQNABEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 470.05, ALogP 1.45, HBA 5, HBD 3, PSA 96.99, QED 0.57
Compound (SMILES): C[C@@](NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)(C(=O)Nc1ccccc1)c1ccc(OC(F)F)cc1
InChIKey: PCLXSFNCKFHCGP-DHLKQENFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 535.57, ALogP 3.54, HBA 7, HBD 5, PSA 136.99, QED 0.24
Compound (SMILES): C[C@@](NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)(C(=O)Nc1ccccc1)c1ccc(C(N)=O)cc1
InChIKey: QPOZXEKCNSHDCC-DHLKQENFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 512.59, ALogP 2.04, HBA 7, HBD 6, PSA 170.85, QED 0.23
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: UFUYZTGWKUYHTK-ZCYQVOJMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 534.03, ALogP 3.6, HBA 7, HBD 5, PSA 136.99, QED 0.25
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Cl)c(Cl)cc3N=C(S)C2)cc1
InChIKey: XGGMIFIFZUUOFF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 452.37, ALogP 6.52, HBA 5, HBD 1, PSA 55.43, QED 0.35
Compound (SMILES): Cc1cc2c(cc1C)N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(S)=N2
InChIKey: IHEKHWWUUMNZCX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 411.53, ALogP 5.83, HBA 5, HBD 1, PSA 55.43, QED 0.42
Compound (SMILES): Cc1ccc2ccccc2c1N1C(=O)N(c2c(C)ccc3ccccc23)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: BVTQXELLSSSBPC-JFDQHVTASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 606.77, ALogP 8, HBA 3, HBD 2, PSA 64.01, QED 0.2
Compound (SMILES): O=C1CCC(c2c(-c3cccc(C(F)(F)F)c3)nc3ccccn23)=NN1c1ccccc1Cl
InChIKey: UFQWDBJBCMEQBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 468.87, ALogP 6.2, HBA 4, HBD 0, PSA 49.97, QED 0.36
Compound (SMILES): O[C@]12C=C(c3[nH]ccc4c5ccccc5nc3-4)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12
InChIKey: FLPJQQDDZSHBDC-MKYGIPPKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 548.78, ALogP 6.81, HBA 4, HBD 2, PSA 55.39, QED 0.33
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1CCCCO1
InChIKey: AELLXJKOLLIMNZ-IURRXHLWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.43, ALogP 3.57, HBA 6, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2COCCO
InChIKey: NTQPYDIERHRGIP-CYBMUJFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 327.39, ALogP 1.84, HBA 7, HBD 2, PSA 85.09, QED 0.61
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C[C@@H](O)CO
InChIKey: JXLMYGYJHCFSIH-TZMCWYRMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 1.22, HBA 7, HBD 3, PSA 96.09, QED 0.6
Compound (SMILES): CCC(C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)Cc2ccc(cc2)OCCCCCNC1=O
InChIKey: ZXUOAWXMXWTRGE-ASZZIURCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of virion associated RT activity relative to untreated, infected control in cord blood mononuclear cells (CBMC) infected with HIV -1 TC354 strain
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 698.9, ALogP 3.78, HBA 7, HBD 6, PSA 149.02, QED 0.18
Compound (SMILES): CCCN(C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2)C1CC1
InChIKey: AJOWCZNUUCEEMV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.48, ALogP 4.67, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCCC1(O)c2nc3ccccc3c(N)c2CC1C
InChIKey: KAJOBKYNCXLYHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase, isolated from rat brain.
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 270.38, ALogP 3.39, HBA 3, HBD 2, PSA 59.14, QED 0.9
Compound (SMILES): CCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1c(F)cc(F)cc1F
InChIKey: NBFQZUCVQJHTGM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 622.8, ALogP 10, HBA 3, HBD 2, PSA 61.02, QED 0.09
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: ATTZUIWVKJIUFV-IHLOFXLRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against Growth factor receptor bound protein 2 in MDA-MB-453 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 709.74, ALogP 2.29, HBA 7, HBD 7, PSA 226.25, QED 0.09
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(C(F)(F)C(=O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: ZQCBHKMISVQNEE-IHLOFXLRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against Growth factor receptor bound protein 2 in MDA-MB-453 cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 707.77, ALogP 2.99, HBA 6, HBD 6, PSA 196.79, QED 0.12
Compound (SMILES): CCn1c2ccccc2c2cc(N(C)C(=O)CCc3ccncc3)ccc21
InChIKey: WKPMXAVSUXUVNO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 357.46, ALogP 4.81, HBA 3, HBD 0, PSA 38.13, QED 0.51
Compound (SMILES): CCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1
InChIKey: AIDGLERYYSESST-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.83, ALogP 9.58, HBA 3, HBD 2, PSA 61.02, QED 0.1
Compound (SMILES): CCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccc(F)cc1F
InChIKey: PZJHEZDVOLCVRP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 604.81, ALogP 9.86, HBA 3, HBD 2, PSA 61.02, QED 0.09
Compound (SMILES): CCCCCCCCNC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Cc1ccccc1
InChIKey: CARPDOJXORCHLG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 582.86, ALogP 9.58, HBA 3, HBD 2, PSA 61.02, QED 0.09
Compound (SMILES): O=c1ccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccccn23)nn1-c1ccccc1Cl
InChIKey: YCRCLCNSLNULHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 466.85, ALogP 5.89, HBA 5, HBD 0, PSA 52.19, QED 0.33
Compound (SMILES): O=c1ccc(-c2c(-c3ccc(F)cc3Cl)nc3ccccn23)nn1-c1ccccc1Cl
InChIKey: WFDFOPHPWGDOIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 451.29, ALogP 5.66, HBA 5, HBD 0, PSA 52.19, QED 0.36
Compound (SMILES): CCCCCCCCOc1cccc(CC2CN=C(N)N=C2N)c1
InChIKey: BJWZHTUBWSBYJS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 330.48, ALogP 3.27, HBA 5, HBD 2, PSA 85.99, QED 0.65
Compound (SMILES): CCCCCCCN(CCCCC[S+]([O-])c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: NBMUWFWUKFDWQX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 606.78, ALogP 8.8, HBA 3, HBD 2, PSA 84.08, QED 0.1
Compound (SMILES): O=C(CSc1ccncc1)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: YFONOXVYUGNQML-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 348.43, ALogP 4.04, HBA 4, HBD 1, PSA 59.06, QED 0.54
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1CCCO1
InChIKey: PBTHCEOAWZJTPO-AFYYWNPRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 323.4, ALogP 3.18, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CCCCCCCN(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: ANTWTEZWBQIAKQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 548.7, ALogP 8.62, HBA 3, HBD 2, PSA 61.02, QED 0.13
Compound (SMILES): COc1cc2nc(NC(=O)c3ccccc3)nc(O)c2cc1OC
InChIKey: STDAUJHFBQBVBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.32, ALogP 2.6, HBA 6, HBD 2, PSA 93.57, QED 0.77
Compound (SMILES): CCn1c2ccccc2c2ccc(NC(=O)CCc3ccncc3)cc21
InChIKey: IDFJNVMQFAKDBG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.43, ALogP 4.78, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CN(C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2)C1CC1
InChIKey: HNYCLIXXFVNJEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.43, ALogP 3.89, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1cccc(Cl)c1CC2
InChIKey: WTSAZZJEZMYESQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 280.76, ALogP 4.24, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CCCCC1=C(C)Cc2c1nc1ccccc1c2N
InChIKey: GIQPLFPYJMGTFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase, isolated from rat brain.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): CC1=C(C)c2nc3ccccc3c(N)c2C1
InChIKey: JDBFUNKEBJSDBO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase, isolated from rat brain.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 210.28, ALogP 3.17, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC(C)NC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccc(F)cc1F
InChIKey: YCQIMOFGIFJLSD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 534.68, ALogP 7.91, HBA 3, HBD 2, PSA 61.02, QED 0.15
Compound (SMILES): CCn1c2ccccc2c2cc(C(=O)NCCc3ccncc3)ccc21
InChIKey: IOFIZWDNAAFVLM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.43, ALogP 4.18, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: OZMYXAMTIOVAPK-WDYNHAJCSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against Growth factor receptor bound protein 2 in MDA-MB-453 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 717.78, ALogP 1.34, HBA 8, HBD 7, PSA 243.32, QED 0.08
Compound (SMILES): CNC(=O)CNC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO
InChIKey: MCDVAZDSWVFMGC-OAHLLOKOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human Matrix metalloprotease-9
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 365.43, ALogP 0.75, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CC1Cc2c(nc3ccccc3c2N)C1(C)O
InChIKey: LEKKTQIRJGFRFP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 228.29, ALogP 2.22, HBA 3, HBD 2, PSA 59.14, QED 0.73
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1NCCC2
InChIKey: MUNJEFGPDSDLMV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 275.36, ALogP 3.84, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1NCC2
InChIKey: DWFSIOVCWIRSFW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 261.33, ALogP 3.45, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1-c1ccccc1
InChIKey: IIWBQXFVMVWJRZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.38, ALogP 4.39, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): COc1cccc(CN2C(=O)C(=O)c3cc(C)ccc32)c1
InChIKey: ZSPZSZMUOMBLFZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.31, ALogP 2.73, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): NC1=NCC(Cc2ccc(O)cc2)C(N)=N1
InChIKey: MSWFGUWKPUQAJI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 218.26, ALogP 0.24, HBA 5, HBD 3, PSA 96.99, QED 0.66
Compound (SMILES): CCCCCCOc1c(OC)cc(CC2CN=C(N)N=C2N)cc1OC
InChIKey: RCAKBZPOARPETR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 362.47, ALogP 2.51, HBA 7, HBD 2, PSA 104.45, QED 0.62
Compound (SMILES): CC(C)n1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21
InChIKey: AVKGWXGSJRJBHL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.42, ALogP 4.24, HBA 3, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2CC(=O)Nc3cc(Cl)c(Cl)cc3C2)cc1
InChIKey: NFBYUJIXBSLXHC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 437.33, ALogP 5.7, HBA 4, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=CCC(=O)c3ccccc3N2)cc1
InChIKey: AFKZOHFDFWZUIG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.42, ALogP 4.77, HBA 5, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)CC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccccc1
InChIKey: QCZHEUFYXFXANT-HHHZSKEXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half maximal inhibition of specific binding of [125I]-Bolton-Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 555.72, ALogP 5.25, HBA 3, HBD 4, PSA 111.29, QED 0.26
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Cl)c(Cl)cc3C(=O)NC2)cc1
InChIKey: HTGJLPLFDGFCBG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.3, ALogP 4.9, HBA 5, HBD 1, PSA 72.17, QED 0.49
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: HIWGNQPGEZPZQY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 353.39, ALogP 4.45, HBA 6, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(-c2cc(O)n3nccc3n2)cc1
InChIKey: FHCJSPUFDPVJJN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.36, ALogP 3.14, HBA 7, HBD 1, PSA 81.13, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2cccc(NC(=O)CCc3ccncc3)c21
InChIKey: CCUHKMTUURSZNA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 343.43, ALogP 4.78, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CN(CCCc1ccncc1)CC3
InChIKey: HRIFUBQUULPVIJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 309.39, ALogP 3.69, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): CCn1c2ccccc2c2cc(CC(=O)NCc3ccncc3)ccc21
InChIKey: ZOTAHNAPXDAJDO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 343.43, ALogP 4.07, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CCn1c2ccccc2c2cc(CNC(=O)Cc3ccncc3)ccc21
InChIKey: VMFPRCQHRTWIPD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 343.43, ALogP 4.07, HBA 3, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO)C(C)(C)C
InChIKey: NCIVMBVZAUECOS-IEBWSBKVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human Matrix metalloprotease-9
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.54, ALogP 2.16, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): CCCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: KUFOCIILMPNBEI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 240.35, ALogP 3.64, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](Cc2ccc(C(F)(F)C(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: NLLHKIHZRXWCPN-IZLXSDGUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against Growth factor receptor bound protein 2 in MDA-MB-453 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 737.76, ALogP 2.06, HBA 7, HBD 7, PSA 234.09, QED 0.08
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCCc1ccccc1)CC(=O)NO
InChIKey: UICDMTYNXJBPNZ-PKTZIBPZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human Matrix metalloprotease-9
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 453.58, ALogP 3.16, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCc1ccccc1-2
InChIKey: KNVYGKRLWWWPMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase, isolated from rat brain.
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 260.34, ALogP 3.97, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): O=c1ccc(-c2c(-c3ccc(F)cc3)nc3ccccn23)nn1-c1c(Cl)cccc1Cl
InChIKey: AIAMQBKMZVAHHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 451.29, ALogP 5.66, HBA 5, HBD 0, PSA 52.19, QED 0.36
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: HQFQCHAGMAZVQR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 325.38, ALogP 4.27, HBA 4, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=NN(c3ccccc3)C(=O)C2)cc1
InChIKey: PQTSMHLLEXKMBM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.41, ALogP 3.87, HBA 5, HBD 0, PSA 63.38, QED 0.55
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3ccccc3NC(=O)C2)cc1
InChIKey: MSSPSUQHGLSDOS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.41, ALogP 4.19, HBA 5, HBD 1, PSA 72.17, QED 0.58
Compound (SMILES): COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)NC(C)(C)C)cc1
InChIKey: UYASRSHBXASYNZ-PMACEKPBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 465.57, ALogP 2.05, HBA 7, HBD 5, PSA 136.99, QED 0.36
Compound (SMILES): OCCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2
InChIKey: QJONDYJKMHCZCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 274.34, ALogP 2.75, HBA 2, HBD 2, PSA 39.26, QED 0.9
Compound (SMILES): COCc1cccc(CC2CN=C(N)N=C2N)c1
InChIKey: ZZPQXWUFUDPLIE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 246.31, ALogP 0.68, HBA 5, HBD 2, PSA 85.99, QED 0.82
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)CC(=O)NO
InChIKey: SNQRPCRWYVZYNW-YGRLFVJLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human Matrix metalloprotease-9
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.39, ALogP 0.47, HBA 4, HBD 5, PSA 123.32, QED 0.37
Compound (SMILES): CSCCC=O
InChIKey: CLUWOWRTHNNBBU-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 104.17, ALogP 0.94, HBA 2, HBD 0, PSA 17.07, QED 0.39
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)CN(O)C=O
InChIKey: MPMRMCPMVCKAFF-LLVKDONJSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin
Measurement: Ki = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 236.27, ALogP 0.44, HBA 3, HBD 2, PSA 69.64, QED 0.43
Compound (SMILES): COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(N)=O)cc1
InChIKey: HNCZDIMPROAWAO-IRXDYDNUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409.46, ALogP 0.62, HBA 7, HBD 5, PSA 150.98, QED 0.38
Compound (SMILES): O=c1ccc(-c2c(-c3cccc(Cl)c3Cl)nc3ccccn23)nn1-c1c(Cl)cccc1Cl
InChIKey: CYLBEDISTPRRAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 502.19, ALogP 6.83, HBA 5, HBD 0, PSA 52.19, QED 0.27
Compound (SMILES): O=c1ccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3ccccn23)nn1-c1c(Cl)cccc1Cl
InChIKey: XKYMUKBFLZRYRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 501.3, ALogP 6.54, HBA 5, HBD 0, PSA 52.19, QED 0.28
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: UVQGFDQHVVFXBZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 8085 nM (pChEMBL 5.090000152587891)
Descriptors: MW 371.44, ALogP 3.53, HBA 3, HBD 1, PSA 56.41, QED 0.72
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccccc2C)cc1
InChIKey: YPBNVIORRRKXKG-AHWVRZQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 513.62, ALogP 3.26, HBA 7, HBD 5, PSA 136.99, QED 0.26
Compound (SMILES): c1ccc2c3c([nH]c2c1)CC1CCC3N1CCCCc1nccs1
InChIKey: QQLXEKRGAGDWBA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 337.49, ALogP 4.71, HBA 3, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): c1csc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)c1
InChIKey: MVZQFWPPZDOLHW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 336.5, ALogP 5.31, HBA 2, HBD 1, PSA 19.03, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2nc(O)c3ccccc3n2)cc1
InChIKey: NUTZJXBATZNCQR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 295.3, ALogP 2.6, HBA 5, HBD 2, PSA 84.34, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccc(Cl)cc1
InChIKey: BPPRDRKLCGZUHF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.87, ALogP 5.19, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C(c1ccc2[nH]c(-c3cc4ccccc4nc3O)cc2c1)N1CCNCC1
InChIKey: BFXROLSTCOFFGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.43, ALogP 3.13, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): COc1cccc(CC2CN=C(N)N=C2N)c1
InChIKey: FXSZBFQPEMALCX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 232.29, ALogP 0.54, HBA 5, HBD 2, PSA 85.99, QED 0.8
Compound (SMILES): CCCCOCc1cccc(CC2CN=C(N)N=C2N)c1
InChIKey: OHSQJDNOJOOLNZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 288.4, ALogP 1.85, HBA 5, HBD 2, PSA 85.99, QED 0.75
Compound (SMILES): NC1=NCC(Cc2cc(Cl)c(N)c(Cl)c2)C(N)=N1
InChIKey: KRNGDRYDCZOGQG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 286.17, ALogP 1.42, HBA 5, HBD 3, PSA 102.78, QED 0.72
Compound (SMILES): COC(=O)[C@@H](CC(C)C)CN(O)C=O
InChIKey: XDMGHAHHZVJBBJ-QMMMGPOBSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 203.24, ALogP 0.67, HBA 4, HBD 1, PSA 66.84, QED 0.3
Compound (SMILES): CCCCCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: NXZSDPWQJGOVBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.47, ALogP 4.57, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCCCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: FKGMXMLKUGPSGH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.45, ALogP 4.18, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): NC(Cc1ccc(C(F)(F)C(=O)O)cc1)C(=O)O
InChIKey: NBXNKWBCCAIMRX-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against Growth factor receptor bound protein 2 in MDA-MB-453 cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.21, ALogP 0.82, HBA 3, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): NC(Cc1ccc(CC(=O)O)cc1)C(=O)O
InChIKey: LJHYWUVYIKCPGU-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against Growth factor receptor bound protein 2 in MDA-MB-453 cells
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 223.23, ALogP 0.27, HBA 3, HBD 3, PSA 100.62, QED 0.66
Compound (SMILES): COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)NCc2ccccc2)cc1
InChIKey: NZCSKROREKVISV-ZEQRLZLVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 499.59, ALogP 2.45, HBA 7, HBD 5, PSA 136.99, QED 0.26
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2
InChIKey: UWOJGRHXHUGQNA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 403.46, ALogP 4.05, HBA 3, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): c1ccc2c(c1)CN(CCN1C3CCC1c1c([nH]c4ccccc14)C3)C2
InChIKey: CTQHCPZZSHQSPL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 343.47, ALogP 4.25, HBA 2, HBD 1, PSA 22.27, QED 0.77
Compound (SMILES): CCCCCCCN(CC(C)(C)CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: FWWOSORAGJWNJO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 604.81, ALogP 10.03, HBA 3, HBD 2, PSA 61.02, QED 0.1
Compound (SMILES): CCCCCCCN(Cc1ccc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: ZHCWSCWZXQGWOY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 624.8, ALogP 10.32, HBA 3, HBD 2, PSA 61.02, QED 0.1
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2ccccc2)C(=O)N1C
InChIKey: VFUVGUZEMNDVNU-BJQOMGFOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.51, ALogP 1.83, HBA 4, HBD 2, PSA 98.82, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCC(N(C)C)c4ccccc43)cc2)cc1
InChIKey: PHPULJQCMNHJMS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 427.55, ALogP 5.29, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N(C)C(=O)c2ccccc21
InChIKey: WZCXGMUYDANGNR-HSLMYDHPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.44, ALogP 1.33, HBA 4, HBD 2, PSA 98.82, QED 0.73
Compound (SMILES): Nc1c2ccccc2nc2c1cnc1cc(Cl)ccc12
InChIKey: SPULWVRBHAEJOM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 279.73, ALogP 4.17, HBA 3, HBD 1, PSA 51.8, QED 0.39