lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cccc(F)c1C1SCc2nc3ccccc3n21
InChIKey: AMLBAOPYPUXEQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with NL4-3(WT) NNRTI (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 288.32, ALogP 4.11, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCCC2C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1
InChIKey: ZHVKSFRIAUDAIH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 508.58, ALogP 0.46, HBA 6, HBD 4, PSA 194.12, QED 0.32
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccccc1C(=O)O
InChIKey: YESRUIZOBYLZQA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 258.25, ALogP 0.24, HBA 5, HBD 3, PSA 116.55, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(c2c[nH]c3cc(O)ccc23)CC1
InChIKey: DNYSOLPQKMHVCF-WEVVVXLNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 500.47, ALogP 6.36, HBA 3, HBD 3, PSA 68.36, QED 0.24
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: URQLMPPWMCKMHJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 243.24, ALogP -0.44, HBA 4, HBD 4, PSA 133.34, QED 0.42
Compound (SMILES): COC(=N)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: OJQUGMBSNQHMNB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 556.19, ALogP 4.45, HBA 4, HBD 2, PSA 79.25, QED 0.26
Compound (SMILES): CC(C)CC(NC(=O)Cc1cccc2ccccc12)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: SDTNBULPMZASRA-RFUNJOMGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 789.93, ALogP 2.47, HBA 8, HBD 8, PSA 240.33, QED 0.07
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: VYRZDGNHJYNWAJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 264.31, ALogP 1.7, HBA 4, HBD 2, PSA 79.25, QED 0.64
Compound (SMILES): COC(=N)NS(=O)(=O)c1cccc2ccccc12
InChIKey: GHEHKKFEWHOYBT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 264.31, ALogP 1.7, HBA 4, HBD 2, PSA 79.25, QED 0.64
Compound (SMILES): CC(C)C/C=C(\C[C@H](N)C(=O)O)C(=O)O
InChIKey: ZSTLWNYVUJKOMS-IPWDFOCMSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 215.25, ALogP 0.85, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(F)cc1
InChIKey: SZDPXDDUQKHKII-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 217.22, ALogP 0, HBA 3, HBD 3, PSA 96.04, QED 0.48
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(I)cc1
InChIKey: PUTBGCDSGLEGBZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 325.13, ALogP 0.46, HBA 3, HBD 3, PSA 96.04, QED 0.42
Compound (SMILES): O=C1/C(=C(\O)CS(=O)(=O)Nc2nc3ccccc3s2)S(=O)(=O)N=C2Sc3ccccc3N12
InChIKey: WLJISTKAUHNPNB-NTCAYCPXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Ability to displace [3H]2-MeS-ADP from human Purinergic receptor P2Y12
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 508.58, ALogP 2.65, HBA 9, HBD 2, PSA 146.1, QED 0.4
Compound (SMILES): N=C(N)NNS(=O)(=O)c1ccccc1C(=O)O
InChIKey: KECDCWFBWJBCDV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 258.26, ALogP -0.94, HBA 4, HBD 5, PSA 145.37, QED 0.27
Compound (SMILES): N=C(N)NNS(=O)(=O)c1ccc(N)cc1
InChIKey: KRVIWYKEFBPEHO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 229.26, ALogP -1.05, HBA 4, HBD 5, PSA 134.09, QED 0.19
Compound (SMILES): COC(=O)Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2Cc2ccccc2)c1
InChIKey: ALMDEWURCSIRPS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X in human plasma
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.37, ALogP 4.89, HBA 4, HBD 4, PSA 112.19, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(c2c[nH]c3cccc(O)c23)CC1
InChIKey: GSNPAGWMWDVUGK-CSKARUKUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 500.47, ALogP 6.36, HBA 3, HBD 3, PSA 68.36, QED 0.24
Compound (SMILES): COC(=N)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: GDJPLZYPNHEBBO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 256.33, ALogP 1.47, HBA 4, HBD 2, PSA 79.25, QED 0.62
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)c2c1
InChIKey: WQFOIENCGNAPLN-UXBLZVDNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 514.5, ALogP 6.66, HBA 3, HBD 2, PSA 57.36, QED 0.23
Compound (SMILES): COc1ccc2c(C(=O)NCCc3ccccc3)cc(-c3ccccc3)nc2c1
InChIKey: KZSUPRZXPZJFSA-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 382.46, ALogP 4.88, HBA 3, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): N=C(N)NS(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: WVJIMCSZKPHHQC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 243.24, ALogP -0.44, HBA 4, HBD 4, PSA 133.34, QED 0.42
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)C(CC1CCCCC1)NCC(=O)O
InChIKey: CDPROXZBMHOBTQ-DJNXLDHESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.57, ALogP 0.37, HBA 5, HBD 6, PSA 160.64, QED 0.15
Compound (SMILES): COC(=N)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: LSVZJYVOXMSRQO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 356.17, ALogP 1.91, HBA 4, HBD 2, PSA 79.25, QED 0.46
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1.Cl
InChIKey: DJQISAOWJXQDPU-OJERSXHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 4.76 nM (pChEMBL 8.319999694824219)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): O=C1/C(=C(\O)CS(=O)(=O)Nc2nc3ccc(Oc4ccccc4)cc3s2)S(=O)(=O)N=C2Sc3cc(Oc4ccccc4)ccc3N12
InChIKey: TURKHEFJECDNHR-SOYKGTTHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Ability to displace [3H]2-MeS-ADP from human Purinergic receptor P2Y12
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 692.78, ALogP 6.23, HBA 11, HBD 2, PSA 164.56, QED 0.14
Compound (SMILES): O=C1/C(=C(\O)CS(=O)(=O)Nc2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)N=C2Sc3cc(-c4ccccc4)ccc3N12
InChIKey: XMLBTWWKFJSFAD-SOYKGTTHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Ability to displace [3H]2-MeS-ADP from human Purinergic receptor P2Y12
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 660.78, ALogP 5.98, HBA 9, HBD 2, PSA 146.1, QED 0.17
Compound (SMILES): CCOc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: RDLUGMJLABTRLO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 417.47, ALogP 1.96, HBA 9, HBD 0, PSA 107.28, QED 0.56
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCCCCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1
InChIKey: MJLSKDJDGNWLEB-BUHFOSPRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 429.61, ALogP 5.66, HBA 2, HBD 2, PSA 48.13, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1ccc2c(c1)OCO2)C(C)C
InChIKey: JJUGXLPKHKGPQR-LJMBIBBJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 737.96, ALogP 3.24, HBA 10, HBD 6, PSA 193.42, QED 0.12
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1)N(C)Cc1ccc(C(C)(C)C)cc1
InChIKey: OGLNCNGICKDUAN-COCZKOEFSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 702.98, ALogP 7.48, HBA 5, HBD 1, PSA 65.12, QED 0.14
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1)N(C)Cc1ccc(C(C)(C)C)cc1
InChIKey: CBRDBWCBSRTAIS-ZPGRZCPFSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 611.87, ALogP 7.15, HBA 4, HBD 1, PSA 61.88, QED 0.22
Compound (SMILES): Cc1ccccc1-n1c(/C=C/c2ccccn2)nc2ccccc2c1=O
InChIKey: MYGZNGAHFWOCLI-BUHFOSPRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.4, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3nccn3)cc12
InChIKey: JAUITRPOMTVVCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding activity against 5-hydroxytryptamine 1D receptor from pig caudate membrane using [3H]5-HT as radioligand
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ccnn3)cc12
InChIKey: XXDPCAYANNJRPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogenate using [3H]-Q-ICS 205-930 as radioligand; NA Not Available
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CSc1nnnn1C1CCCCC1
InChIKey: BCDWLRNOFVZHNG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 379.47, ALogP 2.07, HBA 8, HBD 0, PSA 98.05, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: VUDHNYJYQLQWKK-OUKQBFOZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 450.03, ALogP 6, HBA 2, HBD 2, PSA 48.13, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: UVGWWGSTRCRHMZ-VAWYXSNFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 450.03, ALogP 6, HBA 2, HBD 2, PSA 48.13, QED 0.31
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3)c21
InChIKey: HERUZAOANPGYSY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striatal
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 304.39, ALogP 4.22, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Nc1cc(S(=O)(=O)c2ccccc2F)c([N+](=O)[O-])c2cccnc12
InChIKey: AQWXTPHDFOBIBQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 347.33, ALogP 2.7, HBA 6, HBD 1, PSA 116.19, QED 0.44
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: GPNLPEIHKTZDLG-OUQYOURXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 673.77, ALogP 6.16, HBA 5, HBD 5, PSA 161.9, QED 0.13
Compound (SMILES): Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1ccccc1)O2
InChIKey: HAIHGFWQOPJMPV-ZDUSSCGKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase activity in Influenza A virus (A/PR/8/34 (H1N1)) infected in MDCK cells using 4-MU-NANA as substrate pretreated for 30 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 284.31, ALogP 3.42, HBA 4, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2cc(OC)ccc12)c1ccccc1
InChIKey: LOUYRLGPBWKDEG-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 426.47, ALogP 4.55, HBA 5, HBD 1, PSA 77.52, QED 0.46
Compound (SMILES): CC(C)CC(NC(=O)c1ccc2ccccc2c1)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: OTLPMXQDMUHLHI-ILKRXCDDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 775.9, ALogP 2.54, HBA 8, HBD 8, PSA 240.33, QED 0.08
Compound (SMILES): CC(C)CC(NC(=O)CCCOc1ccccc1)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: RDZMWWOFZVFCMZ-PZFWBCOQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 783.92, ALogP 1.93, HBA 9, HBD 8, PSA 249.56, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C(O)c1ccccc1Br)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C
InChIKey: IOUVRURNYHOXNR-LCCICSTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 620.54, ALogP 2.92, HBA 6, HBD 6, PSA 165.06, QED 0.19
Compound (SMILES): COC(=O)C(NC(=O)c1ccnc(-c2ccccc2)c1)c1ccccc1
InChIKey: DXRBPMXQHHTXJV-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.39, HBA 4, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): CNCC[C@@]12CCCC[C@@H]1C=Cc1ccc(OC)cc12
InChIKey: VJHAVXRYYDUCGG-QAPCUYQASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 271.4, ALogP 3.76, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(I)cc1
InChIKey: KXVYABMIQRZTHE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 340.14, ALogP 1.15, HBA 4, HBD 2, PSA 79.25, QED 0.48
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: SZKLYVAOPDWROH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 293.14, ALogP 1.31, HBA 4, HBD 2, PSA 79.25, QED 0.64
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-n3cncn3)cc12
InChIKey: GKKAQRFMUGUZQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogenate using [3H]-Q-ICS 205-930 as radioligand.
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 255.32, ALogP 1.85, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ncnn3)cc12
InChIKey: CCDMZRADLKWXMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogenate using [3H]-Q-ICS 205-930 as radioligand.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 270.34, ALogP 1.31, HBA 5, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): O=C1C[C@H](O)CC(CCc2c(Cl)cc(Cl)cc2Cc2ccccc2)O1
InChIKey: DHNDRUZIHILXFQ-TZHYSIJRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 379.28, ALogP 4.58, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): O=C1C[C@H](O)CC(CCc2ccccc2-c2ccccc2)O1
InChIKey: VMACCCPBJYNCSA-TZHYSIJRSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 296.37, ALogP 3.35, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)c1ccc(Cl)cc1
InChIKey: NOKXDUVQHYQSJJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK from Cholecystokinin receptor of rat pancreas
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 431.86, ALogP 4.34, HBA 5, HBD 1, PSA 72.17, QED 0.52
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)c1cc2ccccc2[nH]1
InChIKey: WCDGJIPNGMWDBD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK from Cholecystokinin receptor of rat pancreas
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 436.45, ALogP 4.17, HBA 5, HBD 2, PSA 87.96, QED 0.45
Compound (SMILES): N=C(N)NNS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: KKAZHDXKHFARQN-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 510.58, ALogP 1.84, HBA 6, HBD 6, PSA 175.5, QED 0.14
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: IKGYZRARVRBQTA-JLHYYAGUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.03, ALogP 6, HBA 2, HBD 2, PSA 48.13, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: YWVZCEVJTVXYGG-BUHFOSPRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 415.58, ALogP 5.35, HBA 2, HBD 2, PSA 48.13, QED 0.37
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccnc1
InChIKey: ZATLFCSNKBMFBH-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 503.56, ALogP 2.21, HBA 9, HBD 4, PSA 151.13, QED 0.33
Compound (SMILES): COC(=O)C(NC(=O)c1nc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: ZIHOANCIIYPINV-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.43, ALogP 3.94, HBA 5, HBD 1, PSA 81.18, QED 0.52
Compound (SMILES): COC(=N)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: JLMRMOCQJQBFFM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 304.2, ALogP 1.24, HBA 4, HBD 2, PSA 79.25, QED 0.28
Compound (SMILES): COc1ccc2c(c1)[C@]1(CCN(C)CCO)CCCC[C@@H]1C=C2
InChIKey: RWFFMCKPAFFDSG-XLIONFOSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 315.46, ALogP 3.46, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: DTMSZYPHARRYCG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 271.3, ALogP 0.5, HBA 5, HBD 3, PSA 108.35, QED 0.55
Compound (SMILES): COC(=N)NS(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: MOKBZMNFWJTLLK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 258.25, ALogP 0.24, HBA 5, HBD 3, PSA 116.55, QED 0.53
Compound (SMILES): N=C(N)NS(=O)(=O)c1cccs1
InChIKey: KOFPTIINQKYLRU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 205.26, ALogP -0.08, HBA 4, HBD 3, PSA 96.04, QED 0.47
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)OCc1ccccc1
InChIKey: IIZDGDGVLCDGEG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK from Cholecystokinin receptor of rat pancreas
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.44, ALogP 4.18, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): COC(=O)C(NC(=O)c1c2c(nc3ccccc13)-c1ccccc1CCC2)c1ccccc1
InChIKey: WLBJZIMRAJXAKP-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 436.51, ALogP 5.03, HBA 4, HBD 1, PSA 68.29, QED 0.46
Compound (SMILES): CCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
InChIKey: ZHYBRFRKLLDIDG-FUDKSRODSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease (NY-5)
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 513.66, ALogP 2.47, HBA 6, HBD 4, PSA 118.97, QED 0.43
Compound (SMILES): O=P(O)(O)C(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)c1cccc2ccccc12
InChIKey: JQBLIOYSWAGJMM-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Tested for 50% of inhibition of Osteoclastic acid phosphatase (OAP) activity, determined using dose-response curve
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 471.32, ALogP 7.01, HBA 1, HBD 2, PSA 57.53, QED 0.3
Compound (SMILES): O=C(c1ccccc1)C(C(=O)c1ccccc1)(c1cccc2ccccc12)P(=O)(O)O
InChIKey: HKSUKLUJJBYUNP-UHFFFAOYSA-N
Target: Prostatic acid phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P15309
Assay: Tested for 50% of inhibition of Osteoclastic acid phosphatase (OAP) activity, determined using dose-response curve
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.4, ALogP 4.98, HBA 3, HBD 2, PSA 91.67, QED 0.26
Compound (SMILES): O=C(c1ccc2ccccc2c1)C(c1cccc2ccccc12)P(=O)(O)O
InChIKey: OFHMUASCSJJNNA-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human Cathepsin G
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 376.35, ALogP 5.09, HBA 2, HBD 2, PSA 74.6, QED 0.38
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1OC
InChIKey: BVMOBZXSLKAEMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): Cc1nccn1Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: PQJCUCYJHHAAPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogenate using [3H]-Q-ICS 205-930 as radioligand.
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 282.39, ALogP 2.83, HBA 3, HBD 1, PSA 36.85, QED 0.78
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
InChIKey: CGFVYUGIPISJQG-ACIOBRDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease (NY-5)
Measurement: Ki = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 527.69, ALogP 3, HBA 6, HBD 4, PSA 118.97, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1cccc(C(=O)O)c1)C(C)C
InChIKey: HWDFFNKCDNDMRY-BGFUXUPTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 737.96, ALogP 3.21, HBA 9, HBD 7, PSA 212.26, QED 0.1
Compound (SMILES): O=C1/C(=C(\O)CS(=O)(=O)Nc2nc3ccc(Cl)cc3s2)S(=O)(=O)N=C2Sc3cc(Cl)ccc3N12
InChIKey: JPJBWUOUMFSGEI-NTCAYCPXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Ability to displace [3H]2-MeS-ADP from human Purinergic receptor P2Y12
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 577.47, ALogP 3.95, HBA 9, HBD 2, PSA 146.1, QED 0.35
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(C(=N)N)cc1
InChIKey: XOQIWCHDHWKJGW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 241.28, ALogP -0.86, HBA 4, HBD 5, PSA 145.91, QED 0.35
Compound (SMILES): COC(=N)NS(=O)(=O)N(C)C
InChIKey: BXRZUIXHNZEUTC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 181.22, ALogP -1.04, HBA 4, HBD 2, PSA 82.49, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1
InChIKey: PXRDJJZBMUIVNM-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 558.64, ALogP 1.2, HBA 6, HBD 5, PSA 202.91, QED 0.19
Compound (SMILES): CC(C)CC(NC(=O)C(O)c1cccc2ccccc12)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: OKXXIBJDLBMFLA-OVGJQVKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 805.93, ALogP 1.96, HBA 9, HBD 9, PSA 260.56, QED 0.07
Compound (SMILES): CC(C)CC(NC(=O)C(O)c1ccccc1Br)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: ZGPQEQXPYLTEAP-LLYRHIFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 834.76, ALogP 1.57, HBA 9, HBD 9, PSA 260.56, QED 0.08
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N[C@H](C)CCCc3cccnc3)cc2)c1
InChIKey: WBZMIEIDXPINAG-GOSISDBHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.48, ALogP 4.9, HBA 3, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): COC(=N)NS(=O)(=O)c1cccc(N)c1
InChIKey: XCDMYUQRJGAESL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 229.26, ALogP 0.13, HBA 5, HBD 3, PSA 105.27, QED 0.38
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(N)cc1
InChIKey: XEWOYPCUJLHNCP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 229.26, ALogP 0.13, HBA 5, HBD 3, PSA 105.27, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1CC(NC(=O)[C@H](NC(=O)C[C@H](O)C(CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C[C@H](C(=O)OC)C1
InChIKey: HTVZXNBLHSRWCM-HTJUAXQASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 802.04, ALogP 2.44, HBA 12, HBD 6, PSA 227.56, QED 0.08
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(C)cc1
InChIKey: LOLNGUXZBUHKPJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 228.27, ALogP 0.85, HBA 4, HBD 2, PSA 79.25, QED 0.58
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)Nc1ccc(Cl)cc1
InChIKey: RTGLAMAOLAQYOY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK from Cholecystokinin receptor of rat pancreas
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 442.91, ALogP 4.9, HBA 5, HBD 2, PSA 84.2, QED 0.47
Compound (SMILES): Cc1nccn1-c1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: FKWIKKLASAZVLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogenate using [3H]-Q-ICS 205-930 as radioligand.
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 268.36, ALogP 2.77, HBA 3, HBD 1, PSA 36.85, QED 0.79
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: RPOTWYLXLOUJHN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 249.29, ALogP 1.01, HBA 3, HBD 3, PSA 96.04, QED 0.55
Compound (SMILES): COc1ccccc1-n1c(/C=C/c2ccccn2)nc2ccccc2c1=O
InChIKey: WJNBQLVNPARPAK-BUHFOSPRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.4, ALogP 3.96, HBA 5, HBD 0, PSA 57.01, QED 0.56
Compound (SMILES): CCn1nnnc1Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: CJBANWVQVZIEGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogenate using [3H]-Q-ICS 205-930 as radioligand.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 298.39, ALogP 1.87, HBA 5, HBD 1, PSA 62.63, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C
InChIKey: LARLJDMEHWHSJU-BGFUXUPTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 737.96, ALogP 3.21, HBA 9, HBD 7, PSA 212.26, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCCC(=O)O)C(C)C
InChIKey: OUPJWNCUIYHOJX-ATYLMGHXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 675.89, ALogP 1.79, HBA 9, HBD 7, PSA 212.26, QED 0.1
Compound (SMILES): COc1ccc2c(C(=O)NC(C(=O)O)c3ccccc3)cc(-c3ccccc3)nc2c1
InChIKey: LCBBIMOGUBJROK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 5181 nM (pChEMBL 5.289999961853027)
Descriptors: MW 412.45, ALogP 4.47, HBA 4, HBD 2, PSA 88.52, QED 0.49
Compound (SMILES): CCOc1ccc2c(c1)SC1=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc3nc4ccc(OCC)cc4s3)=C(O)N12
InChIKey: KYZLTXYPMVKYMZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Ability to displace [3H]2-MeS-ADP from human Purinergic receptor P2Y12
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 596.69, ALogP 3.44, HBA 12, HBD 2, PSA 164.56, QED 0.37
Compound (SMILES): O=C1/C(=C(\O)CS(=O)(=O)Nc2nc3ccc(F)cc3s2)S(=O)(=O)N=C2Sc3cc(F)ccc3N12
InChIKey: SBCUWCKJQIWRTL-NTCAYCPXSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Ability to displace [3H]2-MeS-ADP from human Purinergic receptor P2Y12
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 544.56, ALogP 2.92, HBA 9, HBD 2, PSA 146.1, QED 0.38
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCO2
InChIKey: JDAGFAQRQYOYIN-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 546.58, ALogP 2.55, HBA 10, HBD 4, PSA 156.7, QED 0.3
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccnc1
InChIKey: ZFIVYUYYCMBCTR-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 538.01, ALogP 2.87, HBA 9, HBD 4, PSA 151.13, QED 0.31
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
InChIKey: DBZLZNFYSDUNIS-ONTIZHBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease (NY-5)
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.63, ALogP 2.22, HBA 6, HBD 4, PSA 118.97, QED 0.46
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: KBPPQUQBMBTHON-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 472.46, ALogP 6.18, HBA 2, HBD 2, PSA 48.13, QED 0.37
Compound (SMILES): O=C(NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CVHINDLMSLFBID-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 458.43, ALogP 6.25, HBA 2, HBD 2, PSA 48.13, QED 0.39
Compound (SMILES): O=C(NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: ICGRBUBHSBWCDK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 465.64, ALogP 6.61, HBA 2, HBD 2, PSA 48.13, QED 0.27
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccccc2)cc2ccccc12)c1ccccc1
InChIKey: PDOFWPKADKQTPU-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.46, ALogP 5.15, HBA 3, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): CN1CCc2cc(O)cc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: QNBCPLWFVGLFHO-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat striatal Dopamine receptor D1 using [3H]- SCH-23390 radioligand
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 283.33, ALogP 2.56, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): CN1CCc2cc(Cl)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: PJHOITVCPYOEFT-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat striatal Dopamine receptor D1 using [3H]- SCH-23390 radioligand
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 301.77, ALogP 3.5, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1
InChIKey: QJMLNYOTDOUEHQ-VHEBQXMUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 361.43, ALogP 1.63, HBA 6, HBD 3, PSA 138.53, QED 0.31
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nncn3C)cc12
InChIKey: RDZBVPYGBFNXQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogenate using [3H]-Q-ICS 205-930 as radioligand.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 283.38, ALogP 1.99, HBA 4, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): N=C(N)NNS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: YQBMHDHDZHMBST-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 299.14, ALogP 0.38, HBA 4, HBD 5, PSA 128.3, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)NN=C(N)N)cc1N
InChIKey: WZZPNBHVHRTODZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 259.29, ALogP -1.26, HBA 5, HBD 4, PSA 145.82, QED 0.23
Compound (SMILES): COc1ccc(Br)cc1CCN
InChIKey: VYKUQILPLBAETB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 230.1, ALogP 1.96, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1cccc2c1CC(NC(C)=O)CC2
InChIKey: VDJCYVYVTWEIPD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 219.28, ALogP 1.69, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: WNNMRMNAGNMVEW-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 from rat brain corpus striatum membrane
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 325.41, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)c(Cl)c1
InChIKey: CKJCINZQXPNLOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 412.32, ALogP 4.51, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2CCCC2C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1
InChIKey: QNRXKZUDSAQTOG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 523.6, ALogP -0.04, HBA 7, HBD 5, PSA 206.15, QED 0.19
Compound (SMILES): N=C(N)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: CCMYLHZZZJVZGT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 541.18, ALogP 3.77, HBA 3, HBD 3, PSA 96.04, QED 0.25
Compound (SMILES): N=C(N)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: QUEZPMXFQPCLTI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 341.15, ALogP 1.22, HBA 3, HBD 3, PSA 96.04, QED 0.41
Compound (SMILES): COC(=O)CCCNC(=O)[C@H](NC(=O)C[C@H](O)C(CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: DWYPENDDZLNXSR-HFSZUJHSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 703.94, ALogP 2.27, HBA 10, HBD 6, PSA 201.26, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NO)C(C)C
InChIKey: WMMQCGDAZPJOPB-FMMALVMXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 619.83, ALogP 1.7, HBA 9, HBD 7, PSA 195.19, QED 0.09
Compound (SMILES): CCOc1ccc2nc(NC(=O)CS(=O)(=O)Nc3nc4ccc(OCC)cc4s3)sc2c1
InChIKey: CKSSDUAIYNFDCB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Ability to displace [3H]2-MeS-ADP from human Purinergic receptor P2Y12
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 492.6, ALogP 4.08, HBA 9, HBD 2, PSA 119.51, QED 0.36