lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
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), Rattus norvegicus
UniProt: P19020
Assay: Inhibition of [125I]-iodosulpiride binding to rat Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
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: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 1.2, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
InChIKey: VLEUZFDZJKSGMX-ONEGZZNKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 311.35, ALogP 2.36, HBA 8, HBD 1, PSA 100.06, QED 0.62
Compound (SMILES): O=C(O)c1cc2ccccc2oc1=O
InChIKey: ACMLKANOGIVEPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
InChIKey: HJMQDJPMQIHLPB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity towards (MMP-1) matrix metalloprotease-1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 260.27, ALogP -0.52, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): COc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIKey: FXBXWJPMXQHOGD-WUKNDPDISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Amplification of transfected NIH3T3 cells was measured in Muscarinic acetylcholine receptor M3 required to produce half maximal effect
Measurement: ED50 = 3857 nM (pChEMBL 5.409999847412109)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O
InChIKey: JNHSRGXMKPJTEV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human Cytochrome P450 1B1 expressed in bacterial membrane
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
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 MMP-9 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C(=O)NO)C(C)C)cc1
InChIKey: ZGSTVUAZFACDLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: OJCFZTVYDSKXNM-GXSJLCMTSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against aminopeptidase using 10 nM of [3H]Leu-enkephalin as substrate
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)N1OC(CN(C)C)CC1c1ccccc1C2
InChIKey: IEMJYQZKJFERDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat Dopamine receptor D2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C(=O)NO)cc1
InChIKey: JRCGNOYYZQLNTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
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 by fluorometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 316.38, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-GTMNPGAYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Competitive inhibition of rat liver ACLY using ATP as substrate by spectrophotometric analysis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 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(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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.42, ALogP 2.65, HBA 4, HBD 0, PSA 28.07, QED 0.87
Compound (SMILES): O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: ACVGWSKVRYFWRP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
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 inhibition of capsaicin-induced inward current at -60 mV holding potential pretreated for 180 secs prior to capsaicin addition in presence of extracellular calcium by whole-cell patch-clamp method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 303.36, ALogP 3.31, HBA 2, HBD 1, PSA 39.34, QED 0.69
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 = 1000 nM (pChEMBL 6)
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 = 2700 nM (pChEMBL 5.570000171661377)
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.37, ALogP 3.81, HBA 5, HBD 0, PSA 37.3, QED 0.7
Compound (SMILES): COc1ccc(C2=NNC(=O)C3CC=CCC23)cc1OC
InChIKey: MRBFFQVXMIGKST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B3 assessed as inhibition of cAMP hydrolysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 286.33, ALogP 2.12, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1
InChIKey: ARHIHDVVUHVQCP-YVMONPNESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity using L-tyrosine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 13360 nM (pChEMBL 4.869999885559082)
Descriptors: MW 221.24, ALogP 1.72, HBA 4, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: FWIJKWMXNHRSRO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.8, ALogP 4.02, HBA 3, HBD 2, PSA 58.95, QED 0.88
Compound (SMILES): Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UPHRSURJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12
InChIKey: NVKDOURNRJCKJE-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 453.55, ALogP 2.51, HBA 7, HBD 2, PSA 118.28, QED 0.48
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
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: Inhibition of [125I]iodosulpiride binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 1.2, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
InChIKey: VLEUZFDZJKSGMX-ONEGZZNKSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): O=C(O)c1cc2ccccc2oc1=O
InChIKey: ACMLKANOGIVEPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
InChIKey: HJMQDJPMQIHLPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 260.27, ALogP -0.52, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): COc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIKey: FXBXWJPMXQHOGD-WUKNDPDISA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Amplification of transfected NIH3T3 cells was measured in Muscarinic acetylcholine receptor M5 required to produce half maximal effect
Measurement: ED50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O
InChIKey: JNHSRGXMKPJTEV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify activators of signal transducer and activator of transcription 1 (STAT1): luminescence-based cell-based dose response assay for STAT3 activators. (Class of assay: confirmatory) [Related pubchem assays: 1404 (Dose response counterscreen (STAT3 activators in triplicate)), 1262 (Confirmation screen (STAT1 activators in triplicate)), 1804 (Summary (STAT1 activators)), 1397 (Dose response (STAT1 activators in triplicate)), 932 (Primary screen (STAT1 activators in singlicate)), 1316 (Counterscreen (STAT3 activators in triplicate)), 1306 (Counterscreen (NF-kappaB activators in triplicate))]
Measurement: EC50 > 18563 nM (pChEMBL 4.730999946594238)
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: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP-12 (unknown origin)
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C(=O)NO)C(C)C)cc1
InChIKey: ZGSTVUAZFACDLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
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), Rattus norvegicus
UniProt: P07861
Assay: 50% inhibitory activity against enkephalinase purified from rat kidney with [3H]D-Ala2-Leu-enkephalin (20 nM) as substrate.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)N1OC(CN(C)C)CC1c1ccccc1C2
InChIKey: IEMJYQZKJFERDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human cloned Dopamine receptor D2L
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C(=O)NO)cc1
InChIKey: JRCGNOYYZQLNTH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 by fluorometric assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 316.38, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-GTMNPGAYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Competitive inhibition of rat liver ACLY using citrate as substrate by spectrophotometric analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 321.42, ALogP 2.65, HBA 4, HBD 0, PSA 28.07, QED 0.87
Compound (SMILES): O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: ACVGWSKVRYFWRP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 (535-860 residues) expressed in Escherichia coli BL21 incubated for 15 mins using [3H]-cGMP as substrate by liquid scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 303.36, ALogP 3.31, HBA 2, HBD 1, PSA 39.34, QED 0.69
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CS2)cc1
InChIKey: GZMWGZHXHSTIMC-SFHVURJKSA-N
Target: D(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 = 1800 nM (pChEMBL 5.75)
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 = 390 nM (pChEMBL 6.409999847412109)
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 = 700 nM (pChEMBL 6.159999847412109)
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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 444.37, ALogP 3.81, HBA 5, HBD 0, PSA 37.3, QED 0.7
Compound (SMILES): COc1ccc(C2=NNC(=O)C3CC=CCC23)cc1OC
InChIKey: MRBFFQVXMIGKST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human recombinant PDE4A1 assessed as inhibition of cAMP hydrolysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 286.33, ALogP 2.12, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1
InChIKey: ARHIHDVVUHVQCP-YVMONPNESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 10058.1 nM (pChEMBL 5)
Descriptors: MW 221.24, ALogP 1.72, HBA 4, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UPHRSURJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12
InChIKey: NVKDOURNRJCKJE-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 453.55, ALogP 2.51, HBA 7, HBD 2, PSA 118.28, QED 0.48
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
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: Inhibition of [125I]iodosulpiride binding to human Dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 1.2, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
InChIKey: VLEUZFDZJKSGMX-ONEGZZNKSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): O=C(O)c1cc2ccccc2oc1=O
InChIKey: ACMLKANOGIVEPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
InChIKey: HJMQDJPMQIHLPB-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by fluorometric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 260.27, ALogP -0.52, HBA 5, HBD 3, PSA 104.73, QED 0.49
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: Amplification of transfected NIH3T3 cells was measured in Muscarinic acetylcholine receptor M2 required to produce half maximal effect
Measurement: ED50 = 1322 nM (pChEMBL 5.880000114440918)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O
InChIKey: JNHSRGXMKPJTEV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity against recombinant human Leukotriene A4 hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)N1OC(CN(C)C)CC1c1ccccc1C2
InChIKey: IEMJYQZKJFERDW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human cloned Dopamine receptor D3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
InChIKey: JIRXORZYIXSWOB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by fluorometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 316.38, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-GTMNPGAYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon resonance
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
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): O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: ACVGWSKVRYFWRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 3.1, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: TXDUTHBFYKGSAH-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of human PDE6C (2-854 residues) expressed in Sf9 cells incubated for 15 mins using [3H]-cGMP as substrate by liquid scintillation counting method
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.36, ALogP 3.31, HBA 2, HBD 1, PSA 39.34, QED 0.69
Compound (SMILES): Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UPHRSURJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12
InChIKey: NVKDOURNRJCKJE-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 453.55, ALogP 2.51, HBA 7, HBD 2, PSA 118.28, QED 0.48
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at recombinant rat GluN1a/GluN2A expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-mediated current responses by two-electrode voltage clamp method
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.34, ALogP 5.08, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2
InChIKey: OLWRVVHPJFLNPW-LSNLESRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.22, ALogP 1.2, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
InChIKey: VLEUZFDZJKSGMX-ONEGZZNKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): O=C(O)c1cc2ccccc2oc1=O
InChIKey: ACMLKANOGIVEPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration assay
Measurement: Ki = 76300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
InChIKey: HJMQDJPMQIHLPB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: Inhibition of MMP9 by fluorometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 260.27, ALogP -0.52, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): COc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIKey: FXBXWJPMXQHOGD-WUKNDPDISA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Amplification of transfected NIH3T3 cells was measured in Muscarinic acetylcholine receptor M4 required to produce half maximal effect
Measurement: ED50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O
InChIKey: JNHSRGXMKPJTEV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 1 (STAT1): luminescence-based cell-based dose response assay for STAT1 activators. (Class of assay: confirmatory) [Related pubchem assays: 1404 (Dose response counterscreen (STAT3 activators in triplicate)), 1262 (Confirmation screen (STAT1 activators in triplicate)), 1804 (Summary (STAT1 activators)), 1397 (Dose response (STAT1 activators in triplicate)), 932 (Primary screen (STAT1 activators in singlicate)), 1316 (Counterscreen (STAT3 activators in triplicate)), 1306 (Counterscreen (NF-kappaB activators in triplicate))]
Measurement: EC50 < 2.83 nM (pChEMBL 8.54800033569336)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) assessed as inhibition constant
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
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 rabbit kidney neutral endopeptidase (NEP)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)N1OC(CN(C)C)CC1c1ccccc1C2
InChIKey: IEMJYQZKJFERDW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human cloned Dopamine receptor D4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
InChIKey: JIRXORZYIXSWOB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant ADAM17 by fluorometric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 316.38, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-GTMNPGAYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human Hsp90 by surface plasmon resonance analysis
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
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): O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: ACVGWSKVRYFWRP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 3.1, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UPHRSURJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12
InChIKey: NVKDOURNRJCKJE-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 453.55, ALogP 2.51, HBA 7, HBD 2, PSA 118.28, QED 0.48
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at recombinant rat GluN1a/GluN2B expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-mediated current responses by two-electrode voltage clamp method
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UPYHVTCMTMZKAX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 179.22, ALogP 1.2, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1
InChIKey: VLEUZFDZJKSGMX-ONEGZZNKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): O=C(O)c1cc2ccccc2oc1=O
InChIKey: ACMLKANOGIVEPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay
Measurement: Ki = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
InChIKey: HJMQDJPMQIHLPB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
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-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by fluorometric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 260.27, ALogP -0.52, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O
InChIKey: JNHSRGXMKPJTEV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
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 human recombinant MMP-1 assessed as inhibition constant
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung angiotensin-converting enzyme (ACE)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
InChIKey: JIRXORZYIXSWOB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorimetric assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 316.38, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-GTMNPGAYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54