lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)OC1CC2CCCC1N2
InChIKey: GSTSHGWHXRRCHO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M4 in CHO cell membranes
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 183.25, ALogP 1.22, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C(=O)NO)cc1
InChIKey: JRCGNOYYZQLNTH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 364.42, ALogP 1.78, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
InChIKey: JIRXORZYIXSWOB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 (unknown origin) assessed as reduction in cleavage of colorimetric substrate incubated for 1 hr by colorimetric analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 316.38, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: XYKWNRUXCOIMFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of ionophore stimulated LTB4 release from human peripheral blood leukocytes.
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.85, ALogP 3.98, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): CN1C2CCCC1C(OC(=O)c1ccccc1)C2
InChIKey: ARWACDLWRNGONO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M4 expressed in CHO cell membranes
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN1C2CCCC1C(OC(=O)OCC(Cl)(Cl)Cl)C2
InChIKey: RZSWLEFBXTVYMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M4 expressed in CHO cell membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 316.61, ALogP 3.14, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): CN1C2CCCC1C(OC(=O)C1CCCCC1)C2
InChIKey: OALBGXZFCMPEGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M4 expressed in CHO cell membranes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 251.37, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-GTMNPGAYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CO2)cc1
InChIKey: JFMAZBIWGGSVJX-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 321.42, ALogP 2.65, HBA 4, HBD 0, PSA 28.07, QED 0.87
Compound (SMILES): CN1CCC[C@H]1COc1cccnc1
InChIKey: MVLJPWPLDPHKST-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: ACVGWSKVRYFWRP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 287.32, ALogP 3.1, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: TXDUTHBFYKGSAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Partial antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as capsaicin EC50 for induction of channel current at 0.6 uM at -60 mV holding potential by whole-cell patch clamp method (Rvb = 0.06 uM)
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 303.36, ALogP 3.31, HBA 2, HBD 1, PSA 39.34, QED 0.69
Compound (SMILES): C#CCC#CCO/N=C1\CN2CCC1C2
InChIKey: IVALIPSTPXYJMQ-OUKQBFOZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 202.26, ALogP 0.72, HBA 3, HBD 0, PSA 24.83, QED 0.37
Compound (SMILES): C#CCO/N=C1\CN2CCC1C2
InChIKey: NBYBORGTFLJPJT-MDZDMXLPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 164.21, ALogP 0.33, HBA 3, HBD 0, PSA 24.83, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: RHSMFYIHIIADSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tm against human Mitogen-activated protein kinase p38 alpha (fluorescence exchange curve)
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 398.51, ALogP 6.28, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CS2)cc1
InChIKey: GZMWGZHXHSTIMC-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.49, ALogP 3.37, HBA 4, HBD 0, PSA 18.84, QED 0.85
Compound (SMILES): COc1ccc(Br)cc1C1=N[C@@H](CN2CCN(c3ccccc3)CC2)CO1
InChIKey: LKDKZDZBTSCLCY-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.35, ALogP 3.43, HBA 5, HBD 0, PSA 37.3, QED 0.73
Compound (SMILES): C[C@@H]1OC(c2ccccc2)=N[C@H]1CN1CCN(c2ccccc2)CC1
InChIKey: JNZNIWXTQKSJBP-PXNSSMCTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.45, ALogP 3.04, HBA 4, HBD 0, PSA 28.07, QED 0.86
Compound (SMILES): COc1ccc(Br)cc1C1=N[C@@H](CN2CCN(c3ccccc3)CC2)[C@@H](C)O1
InChIKey: XHTCEJWQQIHAOR-UZLBHIALSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro for its ability to displace [3H]- SCH 23390 from Dopamine receptor D1 in bovine striatal membrane expressed in CHO cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 444.37, ALogP 3.81, HBA 5, HBD 0, PSA 37.3, QED 0.7
Compound (SMILES): COc1ccc(C2=NNC(=O)C3CC=CCC23)cc1OC
InChIKey: MRBFFQVXMIGKST-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NE from human recombinant NET expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 2.12, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCc2sccc2C1)CCC3
InChIKey: PSWCYJDXBLJOMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace the radioligand [3H]LSD from human 5-hydroxytryptamine 6 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 366.53, ALogP 4.5, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CN1C(=O)C2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32
InChIKey: BETVPTZOBIULKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace the radioligand [3H]LSD from human 5-hydroxytryptamine 6 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 380.56, ALogP 4.53, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1
InChIKey: ARHIHDVVUHVQCP-YVMONPNESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 221.24, ALogP 1.72, HBA 4, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: FWIJKWMXNHRSRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 306.8, ALogP 4.02, HBA 3, HBD 2, PSA 58.95, QED 0.88
Compound (SMILES): Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UPHRSURJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIKey: OQBGESKCQRRAQW-AWEZNQCLSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity against plasmin
Measurement: Ki > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 429.53, ALogP 1.66, HBA 6, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12
InChIKey: NVKDOURNRJCKJE-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 453.55, ALogP 2.51, HBA 7, HBD 2, PSA 118.28, QED 0.48
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: RJUXWBNDZWRQEF-YOAIMQRKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 625.77, ALogP 1.13, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in rat testes microsomes using [14C]-4-androstene-3,17-dione as substrate after 2 hrs
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2
InChIKey: OLWRVVHPJFLNPW-LSNLESRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 438.58, ALogP 4.84, HBA 4, HBD 1, PSA 69.02, QED 0.62
Compound (SMILES): NCC(CC(=O)O)c1ccccc1
InChIKey: DAFOCGYVTAOKAJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 1.2, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(N)c2)n1
InChIKey: DHNYNLNKNQJSHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 349.44, ALogP 4.4, HBA 4, HBD 3, PSA 84.97, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
InChIKey: VLEUZFDZJKSGMX-ONEGZZNKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): CC(C)CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: NXSARBYAOXIQJA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells; range 664-738
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 311.35, ALogP 2.36, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): O=Cc1coc2ccccc2c1=O
InChIKey: FSMYWBQIMDSGQP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 174.15, ALogP 1.61, HBA 3, HBD 0, PSA 47.28, QED 0.62
Compound (SMILES): O=C(O)c1cc2ccccc2oc1=O
InChIKey: ACMLKANOGIVEPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): NC1=Nc2c(F)cc(Cl)cc2[C@H]2CCC[C@@H]12
InChIKey: KIZRQQSPWFKPQM-JGVFFNPUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human inducible nitric oxide synthase
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 238.69, ALogP 3.37, HBA 2, HBD 1, PSA 38.38, QED 0.74
Compound (SMILES): COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
InChIKey: HJMQDJPMQIHLPB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.22, ALogP 2.05, HBA 4, HBD 1, PSA 64.21, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: WLZISXXOYYGJNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 260.27, ALogP -0.52, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): O=C(OC1CC2CCCC1N2)c1ccc([N+](=O)[O-])cc1
InChIKey: BMBATQJOKULRPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M4 in CHO cell membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 276.29, ALogP 2.03, HBA 5, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: FSEKIHNIDBATFG-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (MeO-Suc-Ala-Ala-Pro-Met-pNA) for cathepsin G in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): COc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIKey: FXBXWJPMXQHOGD-WUKNDPDISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): O=C(OC1CC2CCCC1N2)C1CCCCC1
InChIKey: MITFBVJTVLMZJU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M4 in CHO cell membranes
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 237.34, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O
InChIKey: JNHSRGXMKPJTEV-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ZGSTVUAZFACDLH-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C(=O)NO)C(C)C)cc1
InChIKey: ZGSTVUAZFACDLH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: OJCFZTVYDSKXNM-GXSJLCMTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Compound was evaluated for inhibition of enkephalin degrading enzyme, neutral endopeptidase (NEP)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): CS(=O)(=O)O.N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1
InChIKey: JXMOPIDYHUYOED-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (MeO-Suc-Ala-Ala-Pro-Val-pNA) for sputum elastase in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.31, ALogP 1.84, HBA 4, HBD 4, PSA 125.5, QED 0.29
Compound (SMILES): C=CCN(CC(=O)O)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: VFBJLSMNFHRHPA-GVYCEHEKSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (MeO-Suc-Ala-Ala-Pro-Met-pNA) for cathepsin G in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.45, ALogP 2.69, HBA 5, HBD 3, PSA 133.78, QED 0.14
Compound (SMILES): C=CCN(CC(=O)OCC)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: PKBZGVVSSNNHGY-INTLEYBYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (MeO-Suc-Ala-Ala-Pro-Met-pNA) for cathepsin G in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.51, ALogP 3.17, HBA 6, HBD 2, PSA 122.78, QED 0.14
Compound (SMILES): Cc1ccc2c(c1)N1OC(CN(C)C)CC1c1ccccc1C2
InChIKey: IEMJYQZKJFERDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for human cloned 5-hydroxytryptamine 1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C(=O)NO)cc1
InChIKey: JRCGNOYYZQLNTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 364.42, ALogP 1.78, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
InChIKey: JIRXORZYIXSWOB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 316.38, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CN1C2CCCC1C(OC(=O)c1ccccc1)C2
InChIKey: ARWACDLWRNGONO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M4 in CHO cell membranes
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN1C2CCCC1C(OC(=O)OCC(Cl)(Cl)Cl)C2
InChIKey: RZSWLEFBXTVYMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M4 in CHO cell membranes
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 316.61, ALogP 3.14, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): CN1C2CCCC1C(OC(=O)C1CCCCC1)C2
InChIKey: OALBGXZFCMPEGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M4 in CHO cell membranes
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 251.37, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-GTMNPGAYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to Hsp90alpha N-terminal ATPase domain by TR-FRET assay based competitive binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CO2)cc1
InChIKey: JFMAZBIWGGSVJX-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 321.42, ALogP 2.65, HBA 4, HBD 0, PSA 28.07, QED 0.87
Compound (SMILES): CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: TXDUTHBFYKGSAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Partial antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as capsaicin EC50 for induction of channel current at 1 uM at -60 mV holding potential by whole-cell patch clamp method (Rvb = 0.06 uM)
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 303.36, ALogP 3.31, HBA 2, HBD 1, PSA 39.34, QED 0.69
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: RHSMFYIHIIADSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity for Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.51, ALogP 6.28, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CS2)cc1
InChIKey: GZMWGZHXHSTIMC-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.49, ALogP 3.37, HBA 4, HBD 0, PSA 18.84, QED 0.85
Compound (SMILES): COc1ccc(Br)cc1C1=N[C@@H](CN2CCN(c3ccccc3)CC2)CO1
InChIKey: LKDKZDZBTSCLCY-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.35, ALogP 3.43, HBA 5, HBD 0, PSA 37.3, QED 0.73
Compound (SMILES): C[C@@H]1OC(c2ccccc2)=N[C@H]1CN1CCN(c2ccccc2)CC1
InChIKey: JNZNIWXTQKSJBP-PXNSSMCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 335.45, ALogP 3.04, HBA 4, HBD 0, PSA 28.07, QED 0.86
Compound (SMILES): COc1ccc(Br)cc1C1=N[C@@H](CN2CCN(c3ccccc3)CC2)[C@@H](C)O1
InChIKey: XHTCEJWQQIHAOR-UZLBHIALSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 444.37, ALogP 3.81, HBA 5, HBD 0, PSA 37.3, QED 0.7
Compound (SMILES): COc1ccc(C2=NNC(=O)C3CC=CCC23)cc1OC
InChIKey: MRBFFQVXMIGKST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 by rapid fluorescence based assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 286.33, ALogP 2.12, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCc2sccc2C1)CCC3
InChIKey: PSWCYJDXBLJOMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 366.53, ALogP 4.5, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1
InChIKey: ARHIHDVVUHVQCP-YVMONPNESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.24, ALogP 1.72, HBA 4, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: FWIJKWMXNHRSRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 306.8, ALogP 4.02, HBA 3, HBD 2, PSA 58.95, QED 0.88
Compound (SMILES): Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UPHRSURJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIKey: OQBGESKCQRRAQW-AWEZNQCLSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity against tissue plasminogen activator (t-Pa)
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 429.53, ALogP 1.66, HBA 6, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12
InChIKey: NVKDOURNRJCKJE-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 453.55, ALogP 2.51, HBA 7, HBD 2, PSA 118.28, QED 0.48
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: RJUXWBNDZWRQEF-YOAIMQRKSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against Chymotrypsin
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 625.77, ALogP 1.13, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2
InChIKey: OLWRVVHPJFLNPW-LSNLESRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [125I]iodosulpiride binding to rat Dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.58, ALogP 4.84, HBA 4, HBD 1, PSA 69.02, QED 0.62
Compound (SMILES): NCC(CC(=O)O)c1ccccc1
InChIKey: DAFOCGYVTAOKAJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 1.2, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
InChIKey: VLEUZFDZJKSGMX-ONEGZZNKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): CC(C)CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: NXSARBYAOXIQJA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 311.35, ALogP 2.36, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): O=C(O)c1cc2ccccc2oc1=O
InChIKey: ACMLKANOGIVEPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
InChIKey: HJMQDJPMQIHLPB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 268.22, ALogP 2.05, HBA 4, HBD 1, PSA 64.21, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: WLZISXXOYYGJNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 260.27, ALogP -0.52, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: FSEKIHNIDBATFG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (MeO-Suc-Ala-Ala-Pro-Val-pNA) for sputum elastase in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): COc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIKey: FXBXWJPMXQHOGD-WUKNDPDISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Amplification of transfected NIH3T3 cells was measured in Muscarinic acetylcholine receptor M1 required to produce half maximal effect
Measurement: ED50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O
InChIKey: JNHSRGXMKPJTEV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ZGSTVUAZFACDLH-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C(=O)NO)C(C)C)cc1
InChIKey: ZGSTVUAZFACDLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: OJCFZTVYDSKXNM-GXSJLCMTSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Compound was evaluated for inhibition of enkephalin degrading enzyme, aminopeptidase N(APN)
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): C=CCN(CC(=O)O)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: VFBJLSMNFHRHPA-GVYCEHEKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (MeO-Suc-Ala-Ala-Pro-Val-pNA) for sputum elastase in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.45, ALogP 2.69, HBA 5, HBD 3, PSA 133.78, QED 0.14
Compound (SMILES): C=CCN(CC(=O)OCC)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: PKBZGVVSSNNHGY-INTLEYBYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (MeO-Suc-Ala-Ala-Pro-Val-pNA) for sputum elastase in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.51, ALogP 3.17, HBA 6, HBD 2, PSA 122.78, QED 0.14
Compound (SMILES): Cc1ccc2c(c1)N1OC(CN(C)C)CC1c1ccccc1C2
InChIKey: IEMJYQZKJFERDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human cloned 5-hydroxytryptamine 1D receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C(=O)NO)cc1
InChIKey: JRCGNOYYZQLNTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.42, ALogP 1.78, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
InChIKey: JIRXORZYIXSWOB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorometric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 316.38, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-GTMNPGAYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CO2)cc1
InChIKey: JFMAZBIWGGSVJX-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.42, ALogP 2.65, HBA 4, HBD 0, PSA 28.07, QED 0.87
Compound (SMILES): O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: ACVGWSKVRYFWRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor by vacuum filtration
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 3.1, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: TXDUTHBFYKGSAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Partial antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as capsaicin EC50 for induction of channel current at 10 uM at -60 mV holding potential by whole-cell patch clamp method (Rvb = 0.06 uM)
Measurement: EC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 303.36, ALogP 3.31, HBA 2, HBD 1, PSA 39.34, QED 0.69
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CS2)cc1
InChIKey: GZMWGZHXHSTIMC-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.49, ALogP 3.37, HBA 4, HBD 0, PSA 18.84, QED 0.85
Compound (SMILES): COc1ccc(Br)cc1C1=N[C@@H](CN2CCN(c3ccccc3)CC2)CO1
InChIKey: LKDKZDZBTSCLCY-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.35, ALogP 3.43, HBA 5, HBD 0, PSA 37.3, QED 0.73
Compound (SMILES): C[C@@H]1OC(c2ccccc2)=N[C@H]1CN1CCN(c2ccccc2)CC1
InChIKey: JNZNIWXTQKSJBP-PXNSSMCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.45, ALogP 3.04, HBA 4, HBD 0, PSA 28.07, QED 0.86
Compound (SMILES): COc1ccc(Br)cc1C1=N[C@@H](CN2CCN(c3ccccc3)CC2)[C@@H](C)O1
InChIKey: XHTCEJWQQIHAOR-UZLBHIALSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 444.37, ALogP 3.81, HBA 5, HBD 0, PSA 37.3, QED 0.7
Compound (SMILES): COc1ccc(C2=NNC(=O)C3CC=CCC23)cc1OC
InChIKey: MRBFFQVXMIGKST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 286.33, ALogP 2.12, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCc2sccc2C1)CCC3
InChIKey: PSWCYJDXBLJOMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 366.53, ALogP 4.5, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1
InChIKey: ARHIHDVVUHVQCP-YVMONPNESA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  10090 nM (pChEMBL 4.995999813079834)
Descriptors: MW 221.24, ALogP 1.72, HBA 4, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: FWIJKWMXNHRSRO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.8, ALogP 4.02, HBA 3, HBD 2, PSA 58.95, QED 0.88
Compound (SMILES): Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UPHRSURJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12
InChIKey: NVKDOURNRJCKJE-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 453.55, ALogP 2.51, HBA 7, HBD 2, PSA 118.28, QED 0.48
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43