lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UPHRSURJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
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-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human umbilical vein endothelial cell adhesion to fibronectin
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 532.56, ALogP -2.26, HBA 7, HBD 9, PSA 268.11, QED 0.07
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIKey: OQBGESKCQRRAQW-AWEZNQCLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
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. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 453.55, ALogP 2.51, HBA 7, HBD 2, PSA 118.28, QED 0.48
Compound (SMILES): c1ccc(COc2cc3c4ccccc4nc-3c[nH]2)cc1
InChIKey: FUULVCWWUPGUMY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat striatal homogenates, using [3H]YM-09151-2 as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
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: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
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: pA2 value against Glucagon Receptor
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
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 (constant fit)
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 80 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: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
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: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 438.58, ALogP 4.84, HBA 4, HBD 1, PSA 69.02, QED 0.62
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 activity against alpha-L-Fucosidase of human placenta expressed as Ki
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
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 DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 0.60-1.00
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
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: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Time-dependent inhibition of wild type Klebsiella pneumoniae 6xHis-tagged metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21 (DE3)pLysS
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
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 assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 = 631 nM (pChEMBL 6.199999809265137)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: The binding affinity was measured as inhibition of binding of [3H]- quinuclidinyl benzilate to m3 Muscarinic acetylcholine receptor M3 in membranes of CHO cells
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: 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 = 2620 nM (pChEMBL 5.579999923706055)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Stimulation of cAMP in CHO cells expressing human m2 receptor
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
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 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 = 7500 nM (pChEMBL 5.119999885559082)
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: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 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 = 27 nM (pChEMBL 7.570000171661377)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism of Muscarinic M2 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig left atria
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 Leu-enkeph of Neutral endopeptidase
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (Suc-Ala-Ala-Pro-Phe-pNA) for chymotrypsin 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): CCC(=O)OC1CC2CCCC1N2C
InChIKey: TUIVYXUOOMYSLZ-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 = 960 nM (pChEMBL 6.019999980926514)
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: 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 = 1830 nM (pChEMBL 5.739999771118164)
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: 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 = 873 nM (pChEMBL 6.059999942779541)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human cloned Alpha-2A adrenergic 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): CCC(=O)OC1CC2CCCC1N2
InChIKey: GSTSHGWHXRRCHO-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 = 660 nM (pChEMBL 6.179999828338623)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-PLGLDpaAR fluorescent substrate incubated for 2 hrs by microplate reader method
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
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), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-Lipoxygenase in rat RBL-1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KFLSUTLOMIEDAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism of Muscarinic M2 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig left atria
Measurement: Kd = 100 nM (pChEMBL 7)
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 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 = 6700 nM (pChEMBL 5.170000076293945)
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 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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 251.37, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: JOPXNGPVIWEQPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism of Muscarinic M2 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig left atria
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism of Muscarinic M2 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig left atria
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 427.39, ALogP 5.25, HBA 2, HBD 0, PSA 23.55, QED 0.65
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: IC50 = 3270 nM (pChEMBL 5.489999771118164)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism of Muscarinic M2 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig left atria
Measurement: Kd = 100 nM (pChEMBL 7)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism of Muscarinic M2 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig left atria
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism of Muscarinic M2 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig left atria
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.39, ALogP 5.76, HBA 2, HBD 0, PSA 23.55, QED 0.49
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: Antagonist 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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human Dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 0.1 uM at -60 mV holding potential by whole-cell patch clamp method (Rvb = 0.06 uM)
Measurement: EC50 = 100 nM (pChEMBL 7)
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: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.24, ALogP 2.01, HBA 3, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): C#CCC#CCO/N=C1\CN2CCC1C2
InChIKey: IVALIPSTPXYJMQ-OUKQBFOZSA-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 = 8070 nM (pChEMBL 5.090000152587891)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylcholine receptor M1
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
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 Tref against human Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 398.51, ALogP 6.28, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2)CC1
InChIKey: PHXFLZQXEBYAEU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism of Muscarinic M2 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig left atria
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism of Muscarinic M2 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig left atria
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism of Muscarinic M2 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig left atria
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.42, ALogP 5.82, HBA 3, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CS2)cc1
InChIKey: GZMWGZHXHSTIMC-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human Dopamine receptor D4 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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human Dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human Dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human Dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT from human recombinant SERT 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): COc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: WWABSSMRPUCUEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
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 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to displace the radioligand [3H]GR-113808 from guinea pig striatum 5-hydroxytryptamine 4 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 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to displace the radioligand [3H]GR-113808 from guinea pig striatum 5-HT4 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: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
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: Binding affinity for Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 1190 nM (pChEMBL 5.920000076293945)
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: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity against activated protein C (APC)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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 15 min reaction time after substrate addition.
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 453.55, ALogP 2.51, HBA 7, HBD 2, PSA 118.28, QED 0.48
Compound (SMILES): CNC1Cc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: XBEPZFYXDLYZOH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 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: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
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: Solute carrier organic anion transporter family member 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46720
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
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: Binding affinity for Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 348.45, ALogP 5.12, HBA 3, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
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: 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 = 440 nM (pChEMBL 6.360000133514404)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-DPCPX from Adenosine A2b receptor expressed in CHO cells; range 7.4-11.3
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
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: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Time-dependent inhibition of wild type Klebsiella pneumoniae 6xHis-tagged metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21 (DE3)pLysS assessed as inhibition constant for initial non-covalant complex
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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 = 35.5 nM (pChEMBL 7.449999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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]- quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M4 expressed in CHO cell membranes
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (Suc-Ala-Ala-Pro-Phe-pNA) for chymotrypsin 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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
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]- quinuclidinyl benzilate binding to Muscarinic acetylcholine receptor M4 expressed in CHO cell membranes
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
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: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin with 0.5 uM [Leu5]-enkephalin (NEN)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: 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 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 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 = 1400 nM (pChEMBL 5.849999904632568)
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (Suc-Ala-Ala-Pro-Phe-pNA) for chymotrypsin 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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (Suc-Ala-Ala-Pro-Phe-pNA) for chymotrypsin 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: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for human cloned Alpha-2C adrenergic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84