lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: WWABSSMRPUCUEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 442.56, ALogP 4.83, HBA 5, HBD 1, PSA 53.62, QED 0.4
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCc2sccc2C1)CCC3
InChIKey: PSWCYJDXBLJOMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Ability to displace the radioligand [125I](-)-iodocyanopindolol from rat striatal 5-hydroxytryptamine 1B 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 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Ability to displace the radioligand [125I](-)-iodocyanopindolol from rat striatal 5-HT1B 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: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 20183.66 nM (pChEMBL 4.699999809265137)
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: Dissociation constant at Tm against human Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 5850 nM (pChEMBL 5.230000019073486)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: VRUKGUBMRBLJJW-TWGQIWQCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 235.26, ALogP 2.02, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): CCc1cc(CCc2nc3ccccc3o2)c(O)nc1C
InChIKey: MHUVLRNBDLFMHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 282.34, ALogP 3.58, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IACNLTVRZIHFQK-XIRDDKMYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human umbilical vein endothelial cell adhesion to vitronectin
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.56, ALogP -2.26, HBA 7, HBD 9, PSA 268.11, QED 0.07
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc5nc(N)ccc5c4)C3=O)cc2c1
InChIKey: QTMHKYIZBVUMKD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro evaluation of inhibitory activity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 476.56, ALogP 3.06, HBA 6, HBD 2, PSA 114.62, QED 0.44
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIKey: OQBGESKCQRRAQW-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 429.53, ALogP 1.66, HBA 6, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): Clc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: BEUJQOCLEVYLAY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.9, ALogP 7.25, HBA 3, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): O=C(Nc1cc2c3ccccc3ccc2c2ccccc12)C(Cl)Cl
InChIKey: KCCCYHFOLZSYRQ-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with bacterial Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.24, ALogP 5.89, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): Clc1ccc(-c2nc(-c3cccc(Oc4ccccc4)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: KWBJZWKTXONOQI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 220.29 nM (pChEMBL 6.659999847412109)
Descriptors: MW 423.9, ALogP 7.25, HBA 3, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3Oc3ccccc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: COXXCKLSWHHFDS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 150.31 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.9, ALogP 7.25, HBA 3, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): Clc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QXROCLPRKWUYBA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 590.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 407.9, ALogP 7.13, HBA 2, HBD 1, PSA 41.57, QED 0.34
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. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.55, ALogP 2.51, HBA 7, HBD 2, PSA 118.28, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2[N+](=O)[O-])cc1
InChIKey: OAWYKQYRSAABEU-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with bacterial Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 365.43, ALogP 6.9, HBA 2, HBD 0, PSA 43.14, QED 0.29
Compound (SMILES): c1ccc(COc2cc3c4ccccc4nc-3c[nH]2)cc1
InChIKey: FUULVCWWUPGUMY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 4.25, HBA 2, HBD 1, PSA 37.91, QED 0.61
Compound (SMILES): CNC1Cc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: XBEPZFYXDLYZOH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal homogenates, using [3H]SCH-23,390 as radioligand
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 287.79, ALogP 3.71, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
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)N[C@@H](C)c1ccccc1
InChIKey: WFVJLROVGLXFHD-CTERCISLSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCV protease using replicon assay in rats
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 689.86, ALogP 2.73, HBA 8, HBD 4, PSA 179.56, QED 0.21
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: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity against Protease in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 625.77, ALogP 1.13, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CC(C)CCOc1cc2c3ccccc3nc-2c[nH]1
InChIKey: ZLAPTIDQRXJQQL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 254.33, ALogP 4.09, HBA 2, HBD 1, PSA 37.91, QED 0.76
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: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): c1ccc(CCCNCCNCCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: BKRUNUIBQZEAMB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Norepinephrine transporter activity was determined by the ability of compound to inhibit the neurotransmitter norepinephrine-NE reuptake system using [3H]norepinephrine as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 4.6, HBA 3, HBD 2, PSA 33.29, QED 0.42
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(Br)cc3)nc2-c2ccncc2)cc1
InChIKey: NCECUPUQFBKLMA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 160.03 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.25, ALogP 5.71, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(=O)O)[C@H](C)O
InChIKey: RCDWAGHZRULWMD-IXNLUFIJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity towards Glucagon receptor in rat liver plasma membranes by displacement of 125 I-labelled glucagon
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 3212.51
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)cc1
InChIKey: PFNBHJNERDWZGD-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 348.45, ALogP 5.12, HBA 3, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccncc2)cc1
InChIKey: BYRKVDOSQUAVAB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 80.17 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.8, ALogP 5.6, HBA 2, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 438.58, ALogP 4.84, HBA 4, HBD 1, PSA 69.02, QED 0.62
Compound (SMILES): CO[C@@H]1C(=O)N(C(C)=O)[C@@H]1c1ccccc1
InChIKey: QNWKONRKOPHGOY-MNOVXSKESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated in vitro for the inhibition of human leukocyte elastase(HLE)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 219.24, ALogP 1.13, HBA 3, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(Cl)s1
InChIKey: SGICLQSFCAZZQE-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibitory activity against murine lipoxygenase-2.
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 238.69, ALogP 3.89, HBA 3, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: XZSGGBXVBKHOFH-MJGOQNOKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibitory activity against rat cathepsin K
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.55, ALogP 4.4, HBA 4, HBD 2, PSA 84.5, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2C)c1
InChIKey: QIGDCGPOOCFANG-NVQSTNCTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Mycobacterium avium
Measurement: IC50 = 24540 nM (pChEMBL 4.610000133514404)
Descriptors: MW 481.99, ALogP 4.9, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): NC1=Nc2ccc(F)cc2[C@H]2CCC[C@@H]12
InChIKey: SJEDGBZMJTUDPB-DTWKUNHWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 204.25, ALogP 2.71, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): CCNC(=O)c1cc(C2NCC(O)C2O)oc1C
InChIKey: GCYDGJRKTRAQRC-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory concentration against alpha-L-Fucosidase of human placenta
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 254.29, ALogP -0.3, HBA 5, HBD 4, PSA 94.73, QED 0.59
Compound (SMILES): NCC(CC(=O)O)c1ccccc1
InChIKey: DAFOCGYVTAOKAJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 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: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 349.44, ALogP 4.4, HBA 4, HBD 3, PSA 84.97, QED 0.61
Compound (SMILES): O=C1C2CCCCC2C=NN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: BBONTYVGVUFBBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 425.6, ALogP 3.83, HBA 6, HBD 0, PSA 52.04, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
InChIKey: VLEUZFDZJKSGMX-ONEGZZNKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 1.72-2.36
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
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: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 92260 nM (pChEMBL 4.039999961853027)
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: In vitro inhibition of inducible nitric oxide synthase.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membranes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
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: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Pro-Phe-Arg-pNA) for plasma kallikrein in vitro.
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
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: Stimulation of phosphoinositide hydrolysis in A9L cells expressing human m1 receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membranes
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
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 MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: PMQYZWMILDAHGO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig ileum
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 483.84, ALogP 6.41, HBA 2, HBD 0, PSA 23.55, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C(=O)NO)C(C)C)cc1
InChIKey: ZGSTVUAZFACDLH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Val-Leu-Lys-pNA) for plasmin in vitro.
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.31, ALogP 1.84, HBA 4, HBD 4, PSA 125.5, QED 0.29
Compound (SMILES): CCC(=O)OC1CC2CCCC1N2C
InChIKey: TUIVYXUOOMYSLZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylcholine receptor M3 expressed in CHO cell membranes
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 197.28, ALogP 1.56, HBA 3, HBD 0, PSA 29.54, QED 0.63
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: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Pro-Phe-Arg-pNA) for plasma kallikrein in vitro.
Measurement: IC50 = 96.5 nM (pChEMBL 7.010000228881836)
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: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Pro-Phe-Arg-pNA) for plasma kallikrein in vitro.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human cloned Alpha-1A adrenergic receptor
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CCC(=O)OC1CC2CCCC1N2
InChIKey: GSTSHGWHXRRCHO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylcholine receptor M3 expressed in CHO cell membranes
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 316.38, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCCC1
InChIKey: JYZVRXBAEBBEHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membrane expressed as Ki
Measurement: Ki = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 398.89, ALogP 4.19, HBA 6, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: XYKWNRUXCOIMFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1cc(Br)c(C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)[C@@H](O)CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: DQHKQRXAVNDAFY-UWXQCODUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 889.63, ALogP 8.03, HBA 8, HBD 2, PSA 134.71, QED 0.09
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KFLSUTLOMIEDAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig ileum
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.52, ALogP 5.01, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CN1C2CCCC1C(OC(=O)OCC(Cl)(Cl)Cl)C2
InChIKey: RZSWLEFBXTVYMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membranes
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membranes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 251.37, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): COc1ccc2c3c([nH]c2c1)-c1nc2ccccc2c(=O)n1CC3
InChIKey: POMASUJAYQAJQZ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): C#C/C(C)=C/CO/N=C1\CN2CCC1C2
InChIKey: GUIAADODPXLDMB-HILYARATSA-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 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 204.27, ALogP 1.27, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: JOPXNGPVIWEQPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig ileum
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.42, ALogP 5.73, HBA 5, HBD 0, PSA 66.69, QED 0.32
Compound (SMILES): O=C(C1CCC1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: KROLNNVAILXBJV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig ileum
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 427.39, ALogP 5.25, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C#C/C(C)=C\CO/N=C1\CN2CCC1C2
InChIKey: GUIAADODPXLDMB-FCHMPZTMSA-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 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 204.27, ALogP 1.27, HBA 3, HBD 0, PSA 24.83, QED 0.39
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: ATP-dependent molecular chaperone HSC82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P15108
Assay: Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerevisiae was determined by ATPase activity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): O=C(c1cccs1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: JFUYPMPSSHRFOG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig ileum
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 410.97, ALogP 5.71, HBA 3, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: XJOWNNNBRMDSFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig ileum
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.94, ALogP 5.65, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: CHMIKIFFWBMPHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig ileum
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.39, ALogP 5.76, HBA 2, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): CCc1c(-c2ccc(O)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: OAJSYSKCXTXABR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory activity against Estrogen receptor beta
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 483.61, ALogP 7.12, HBA 5, HBD 2, PSA 66.07, QED 0.28
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.42, ALogP 2.65, HBA 4, HBD 0, PSA 28.07, QED 0.87
Compound (SMILES): C#C/C=C/CO/N=C1\CN2CCC1C2
InChIKey: PNGMPCNVGUFXDA-NEVCXRMESA-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 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 190.25, ALogP 0.88, HBA 3, HBD 0, PSA 24.83, QED 0.37
Compound (SMILES): CN1CCC[C@H]1COc1cccnc1
InChIKey: MVLJPWPLDPHKST-JTQLQIEISA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Tested for functional activity against alpha-1 neuronal nicotinic acetylcholine receptor(nAChR) expressed in TE671 cells using isotopic rubidium efflux assay.
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
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 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 287.32, ALogP 3.1, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): C[n+]1c2n(c(=O)c3ccccc31)CCc1c-2[nH]c2ccccc12
InChIKey: VXHNSVKJHXSKKM-UHFFFAOYSA-O
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 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 302.36, ALogP 2.53, HBA 2, HBD 1, PSA 41.67, QED 0.5
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: Agonist activity at rat TRPV1 expressed in CHO cells assessed as induction of 45Ca2+ uptake measured after 5 mins by scintillation counting method
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 303.36, ALogP 3.31, HBA 2, HBD 1, PSA 39.34, QED 0.69
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2)S1
InChIKey: SGIZECXZFLAGBW-VURMDHGXSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 205.24, ALogP 2.01, HBA 3, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): CCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: SYZJEOIBDYXQLR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 4.5% bovine serum albumin (BSA)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.54, ALogP 3.97, HBA 4, HBD 3, PSA 116.71, QED 0.28
Compound (SMILES): C#CCC#CCO/N=C1\CN2CCC1C2
InChIKey: IVALIPSTPXYJMQ-OUKQBFOZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Effective concentration for MIPA (muscarinic-stimulated inositol phosphate accumulation) activity in SK-N-SH neuroblastoma cells expressing human muscarinic M3 receptor
Measurement: EC50 = 16400 nM (pChEMBL 4.789999961853027)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Effective concentration for MIPA (muscarinic-stimulated inositol phosphate accumulation) activity in SK-N-SH neuroblastoma cells expressing human muscarinic M3 receptor
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 164.21, ALogP 0.33, HBA 3, HBD 0, PSA 24.83, QED 0.33
Compound (SMILES): CO/N=C1\CN2CCC1C2
InChIKey: JFFWZDZAUYUZOI-BQYQJAHWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 140.19, ALogP 0.32, HBA 3, HBD 0, PSA 24.83, QED 0.49
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
Measurement: Kd = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 398.51, ALogP 6.28, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1
InChIKey: FBXKQKLNWKCKSK-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 476.56, ALogP 3.06, HBA 6, HBD 2, PSA 114.62, QED 0.44
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2)CC1
InChIKey: PHXFLZQXEBYAEU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig ileum
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 439.39, ALogP 6.3, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(O)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: GUQRTYIJUZWIBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.5, ALogP 4.7, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C(c1cccs1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: MMFZKXHXJMXHLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig ileum
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 455.42, ALogP 5.82, HBA 3, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CCCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: QIUNVEBLUOXDKU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 4.5% bovine serum albumin (BSA)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 451.57, ALogP 4.36, HBA 4, HBD 3, PSA 116.71, QED 0.25
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WZMVQZJKOVPVGZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30549
Assay: Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CS2)cc1
InChIKey: GZMWGZHXHSTIMC-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA from human recombinant DAT 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): CCOCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: OZUJBTSZPLKRCK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 4.5% bovine serum albumin (BSA)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.54, ALogP 3.21, HBA 5, HBD 3, PSA 125.94, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: WWABSSMRPUCUEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.56, ALogP 4.83, HBA 5, HBD 1, PSA 53.62, QED 0.4
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCc2sccc2C1)CCC3
InChIKey: PSWCYJDXBLJOMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Ability to displace the radioligand [3H]mesulergine from pig choroid plexus 5-hydroxytryptamine 2 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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace the radioligand [3H]mesulergine from pig choroid plexus 5-hydroxytryptamine 2C 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: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
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: Dissociation constant at Tref against human Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 306.8, ALogP 4.02, HBA 3, HBD 2, PSA 58.95, QED 0.88