lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nccc2ccccc12
InChIKey: OSILBMSORKFRTB-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 687000 nM (pChEMBL 3.1600000858306885)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): COc1ccccc1/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: NHFLJQCBAJUWAE-XCOQAZTISA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Compound was tested for binding affinity against human Ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]-kainate as radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 293.32, ALogP 1.6, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): Cc1cc(C)nc(N)c1
InChIKey: BRBUBVKGJRPRRD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type rat nNOS by hemoglobin capture assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(C#N)ccc4c3=O)C[C@@H]21
InChIKey: AROSMOXZDJFPHJ-OXJNMPFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonistic activity against alpha-1A receptor in dog prostate.
Measurement: Kd = 0.1479 nM (pChEMBL 9.829999923706055)
Descriptors: MW 416.48, ALogP 2.23, HBA 6, HBD 1, PSA 91.12, QED 0.7
Compound (SMILES): O=C(O)CCCn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIKey: FKJPZJACCBMNKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity to guinea pig adenosine A1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 374.4, ALogP 3.09, HBA 6, HBD 1, PSA 89.49, QED 0.56
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)c(OC)ccc4c3=O)C[C@@H]21
InChIKey: KQQGSWIVATVKRC-HNAYVOBHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro antagonistic activity against alpha-1A receptor in dog prostate.
Measurement: Kd = 0.3548 nM (pChEMBL 9.449999809265137)
Descriptors: MW 451.52, ALogP 2.38, HBA 7, HBD 1, PSA 85.79, QED 0.62
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)C1(F)F
InChIKey: WAAOLVVQWSHZNT-ZPAAKOCQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 195.12, ALogP -0.64, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CC(N)C12CC3CC(CC(C3)C1)C2
InChIKey: UBCHPRBFMUDMNC-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/34(H1N1)) PA endonuclease infected in MDCK cells assessed as reduction in virus titer treated with cells for 1 hr prior to viral infection for 1 hr followed by compound washout and subsequent compound addition measured after 48 hrs by hemagglutination test
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 179.31, ALogP 2.55, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12
InChIKey: PHGWDAICBXUJDU-SNVBAGLBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12
InChIKey: PHGWDAICBXUJDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [125I]DOI as radioligand with membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
InChIKey: ZZORFUFYDOWNEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 310.34, ALogP 0.88, HBA 7, HBD 2, PSA 116.43, QED 0.79
Compound (SMILES): CCN(CC)C(=S)S
InChIKey: LMBWSYZSUOEYSN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
InChIKey: YPELFRMCRYSPKZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.9, ALogP 3.09, HBA 5, HBD 2, PSA 76.82, QED 0.67
Compound (SMILES): CC(N)C(O)c1ccccc1
InChIKey: DLNKOYKMWOXYQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 151.21, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: VDDUJINYXKGZLV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in transfected CHO cells.
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 392.46, ALogP 4.11, HBA 5, HBD 1, PSA 63.79, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1
InChIKey: JARNORYOPMINDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Ability to displace [125I]iodosulpiride from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 485.63, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DYCJFJRCWPVDHY-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Percent inhibition against ADO transporter at 1 uM nonselective
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 419.42, ALogP 0.64, HBA 11, HBD 3, PSA 156.66, QED 0.22
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(CO)C2
InChIKey: RNUCRXHRBPLYTA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity against Human phenylethanolamine N-methyl-transferase
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 208.22, ALogP 0.6, HBA 4, HBD 2, PSA 75.4, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UQCNKQCJZOAFTQ-ISWURRPUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 301.34, ALogP 0.75, HBA 5, HBD 2, PSA 70, QED 0.74
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COCc1cc(O)c(O)c(O)c1-c1c(COC)cc(O)c(O)c1O
InChIKey: NEBCAMAQXZIVRE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.31, ALogP 1.88, HBA 8, HBD 6, PSA 139.84, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OMJRXFOHHLLDFR-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 374.42, ALogP 0.73, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): c1ccc(C2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: JHLJHQQFPBTTJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 332.49, ALogP 5.37, HBA 1, HBD 1, PSA 19.03, QED 0.6
Compound (SMILES): C[N+](C)(C)CCOC(N)=O
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based Gq protein engagement assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): Fc1ccc(C2=CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: WOQPWODQIGGKJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.47, ALogP 5.42, HBA 1, HBD 1, PSA 19.03, QED 0.59
Compound (SMILES): COc1ccc2c(c1)CC[C@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-SJBKTWHCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition constant against endothelin converting enzyme 1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIKey: CKSVYVHLZNMXLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full length ARTD1 using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 267.24, ALogP 3.37, HBA 4, HBD 0, PSA 73.35, QED 0.53
Compound (SMILES): Nc1nc(O)c2c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2n1
InChIKey: CPXNAWWJUOPIJB-LBPRGKRZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against human thymidylate synthase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 428.41, ALogP 0.91, HBA 8, HBD 7, PSA 203.55, QED 0.26
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: DWUAAOIZQFTYQP-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): c1ccc(CNC[C@H]2CCc3ccc4[nH]ccc4c3O2)cc1
InChIKey: AERWLNZHDGJKMO-MRXNPFEDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity for the Human Dopamine receptor D4 was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 2174 nM (pChEMBL 5.659999847412109)
Descriptors: MW 292.38, ALogP 3.65, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): O=C1Cc2c(cccc2OCCNCc2ccccc2)N1
InChIKey: CVWQKEFTSSJDLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT radioligand in rat hippocampal homogenates
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 282.34, ALogP 2.35, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIKey: DYWYWIOQKKRAST-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO cell membranes using [3H]spiperone
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 271.32, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1C2
InChIKey: CMZUAEAPKGOQSL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 232.29, ALogP 3.39, HBA 2, HBD 1, PSA 38.91, QED 0.5
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIKey: RGFJPHVCLXSEHE-GYSLRPEDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 499.66, ALogP 5.38, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): CCCc1cc(C)cc(N)n1
InChIKey: QGCCHDIBMYPTPX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 150.22, ALogP 1.92, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOc1ccccc1)CC(=O)NO
InChIKey: RRLGEVWMENCJGJ-IRLDBZIGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.56, ALogP 2.61, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): Nc1nccc2ccccc12
InChIKey: OSILBMSORKFRTB-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: IC50 = 399900 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): COc1ccccc1/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: NHFLJQCBAJUWAE-XCOQAZTISA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 293.32, ALogP 1.6, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): Cc1cc(C)nc(N)c1
InChIKey: BRBUBVKGJRPRRD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS L337H mutant by hemoglobin capture assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): O=C(O)CCCn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIKey: FKJPZJACCBMNKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Binding affinity to mouse adenosine A1 receptor
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 374.4, ALogP 3.09, HBA 6, HBD 1, PSA 89.49, QED 0.56
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)C1(F)F
InChIKey: WAAOLVVQWSHZNT-ZPAAKOCQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 195.12, ALogP -0.64, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CC(N)C12CC3CC(CC(C3)C1)C2
InChIKey: UBCHPRBFMUDMNC-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to C-terminal amidated influenza A virus A/Udorn/72 (H3N2) M2 transmembrane domain (22 to 46 residues) in DPC micelles at pH 8 assessed as dissociation constant by ITC analysis
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 179.31, ALogP 2.55, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12
InChIKey: PHGWDAICBXUJDU-SNVBAGLBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12
InChIKey: PHGWDAICBXUJDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]inositol monophosphate fromation in CHO cells in which the human 5-HT2C receptor subtype was stably expressed
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
InChIKey: ZZORFUFYDOWNEF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.34, ALogP 0.88, HBA 7, HBD 2, PSA 116.43, QED 0.79
Compound (SMILES): CCN(CC)C(=S)S
InChIKey: LMBWSYZSUOEYSN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
InChIKey: YPELFRMCRYSPKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 295.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 421.9, ALogP 3.09, HBA 5, HBD 2, PSA 76.82, QED 0.67
Compound (SMILES): CC(N)C(O)c1ccccc1
InChIKey: DLNKOYKMWOXYQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 151.21, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: VDDUJINYXKGZLV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in transfected CHO cells.
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 392.46, ALogP 4.11, HBA 5, HBD 1, PSA 63.79, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1
InChIKey: JARNORYOPMINDY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.63, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DYCJFJRCWPVDHY-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 419.42, ALogP 0.64, HBA 11, HBD 3, PSA 156.66, QED 0.22
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UQCNKQCJZOAFTQ-ISWURRPUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from k-Y312A-receptor expressed in HEK 293 cells
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 301.34, ALogP 0.75, HBA 5, HBD 2, PSA 70, QED 0.74
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COCc1cc(O)c(O)c(O)c1-c1c(COC)cc(O)c(O)c1O
InChIKey: NEBCAMAQXZIVRE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.31, ALogP 1.88, HBA 8, HBD 6, PSA 139.84, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OMJRXFOHHLLDFR-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.42, ALogP 0.73, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): C[N+](C)(C)CCOC(N)=O
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based Gq protein activation assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
InChIKey: CKSVYVHLZNMXLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli Rosetta2(DE3) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 267.24, ALogP 3.37, HBA 4, HBD 0, PSA 73.35, QED 0.53
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
InChIKey: DWUAAOIZQFTYQP-MRXNPFEDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human cloned Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 269.34, ALogP 2.88, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CO2
InChIKey: DYWYWIOQKKRAST-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 271.32, ALogP 2.32, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1C2
InChIKey: CMZUAEAPKGOQSL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 232.29, ALogP 3.39, HBA 2, HBD 1, PSA 38.91, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: OYJUPKPIVBUVPA-VWLOTQADSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Binding affinity to HCV NS5B polymerase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 496.57, ALogP 5.71, HBA 5, HBD 3, PSA 113.15, QED 0.27
Compound (SMILES): CC(=O)OCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: MNWXKCJTGGFQHQ-KPKJPENVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake at dopamine transporter in rat striatum
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 303.43, ALogP 3.18, HBA 4, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccc([N+](=O)[O-])cc1
InChIKey: XFDVAPZJHKZTNE-AEAFLJPSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.48, ALogP 3.39, HBA 7, HBD 0, PSA 98.98, QED 0.37
Compound (SMILES): CN1CCC(=C2c3cc(Br)ccc3CCn3cccc32)CC1
InChIKey: RIMBOKHKNOGJRQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]- prazosin radioligand binding at the alpha 1-adrenergic binding site of calf cerebral cortex
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 357.29, ALogP 4.33, HBA 2, HBD 0, PSA 8.17, QED 0.68
Compound (SMILES): COCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: UGULVSDUMPYMFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 413.47, ALogP 3.3, HBA 5, HBD 1, PSA 85.3, QED 0.57
Compound (SMILES): COCCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: UGULVSDUMPYMFK-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 413.47, ALogP 3.3, HBA 5, HBD 1, PSA 85.3, QED 0.57
Compound (SMILES): CN(O)C(=O)/C(=C/c1ccc2ccccc2c1)c1ccc(Br)cc1
InChIKey: XBZKEMWSGCYWFE-CPNJWEJPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 382.26, ALogP 4.99, HBA 2, HBD 1, PSA 40.54, QED 0.3
Compound (SMILES): C=CCc1ccc(OCC(=O)O)c(OC)c1
InChIKey: FQBPCNCFOCPCJP-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Schizosaccharomyces pombe 972h-
UniProt: Q10283
Assay: Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 73400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 222.24, ALogP 1.89, HBA 3, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
InChIKey: XYZAXQXPLUVEHN-PKQHSRECSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 670.83, ALogP 0.54, HBA 9, HBD 6, PSA 211.81, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(Cn4oc(=O)[nH]c4=O)cc3)CC2)ccc1O
InChIKey: ZUOQKJZGQFTKGQ-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta 3-adrenergic receptor agonistic activity, evaluated by measurement of cAMP accumulation in CHO cells.
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.58, ALogP 0.55, HBA 10, HBD 5, PSA 169.9, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(CO)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: JBPFQYDSHKALMS-VPAUYFSKSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: The compound was tested in vitro for its inhibitory activity against human urokinase enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 464.52, ALogP -1.04, HBA 7, HBD 7, PSA 190.1, QED 0.19
Compound (SMILES): Nc1nc2cc[nH]c2c(=O)[nH]1
InChIKey: FFYPRJYSJODFFD-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by fluorimetric titration analysis
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 150.14, ALogP -0.17, HBA 3, HBD 3, PSA 87.56, QED 0.49
Compound (SMILES): CCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1
InChIKey: VZAZBBXPIDCFOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from ovine
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 378.49, ALogP 5.39, HBA 3, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): CC(=O)NCC1C2CC3CCC1N3C/C2=C\c1cccs1
InChIKey: VDPHFEYJNHHGHQ-KPKJPENVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA reuptake at dopamine transporter in rat striatum
Measurement: Ki = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 302.44, ALogP 2.75, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(Cc3ccccc3)c3sccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: GBSJGFNEBBZCKT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 543.69, ALogP 7.72, HBA 4, HBD 1, PSA 52.65, QED 0.24
Compound (SMILES): Nc1ncc(NCc2ccc(Cl)c(Cl)c2)c(N)n1
InChIKey: GXWGFUPELLJKLO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 84800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 284.15, ALogP 2.56, HBA 5, HBD 3, PSA 89.85, QED 0.81
Compound (SMILES): COc1ccc(CNc2cnc(N)nc2N)cc1
InChIKey: AUACRCYTCOSLMP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 245.29, ALogP 1.26, HBA 6, HBD 3, PSA 99.08, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(C(=O)c1ccccc1)n2C1CCCCC1
InChIKey: WOILRKOBFRPLGV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 348.4, ALogP 4.47, HBA 4, HBD 1, PSA 72.19, QED 0.71
Compound (SMILES): O=C(CCSc1ccc2ccccc2c1)NO
InChIKey: MFFPZNIDLRANDJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 247.32, ALogP 2.83, HBA 3, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): c1ccc(CN2CC[C@H]3CN(c4ncnc5oc(-c6ccccc6)nc45)C[C@H]32)cc1
InChIKey: DAWMYWHZDISQCG-VQTJNVASSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 397.48, ALogP 4, HBA 6, HBD 0, PSA 58.29, QED 0.52
Compound (SMILES): COc1cc(/C(C(=O)O)=C(\CC2CCCCC2)C(=O)c2ccc3c(c2)OCCO3)cc2c1OCO2
InChIKey: KSQCFNHHDWHQFP-CLCOLTQESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 480.51, ALogP 4.89, HBA 7, HBD 1, PSA 100.52, QED 0.44
Compound (SMILES): CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIKey: OCJSQFMUNPNIOB-NORSIXQASA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against TEM-1 (class A) beta-lactamase
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 231.27, ALogP -0.26, HBA 4, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): Cc1[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc2c1CCN(C)C
InChIKey: IIHVBDVYBDSPPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 339.41, ALogP 3.97, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CN(C)C1CCN(C(=O)COc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
InChIKey: KLCAZWBNRXOFBZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 636.82, ALogP 6.58, HBA 6, HBD 1, PSA 82.19, QED 0.24
Compound (SMILES): CN(C)CCN(C)CCCCOc1cc(C(=O)N2CCCCc3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIKey: CBWPDTJPGBXARO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 624.85, ALogP 7.3, HBA 6, HBD 1, PSA 65.12, QED 0.16
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1nccs1)n2C1CCCCC1
InChIKey: SHEQDBGYWPOKSA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 327.41, ALogP 4.36, HBA 5, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): CCc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)o1
InChIKey: GQQXYMCZOJCMTQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.41, ALogP 5.06, HBA 4, HBD 1, PSA 68.26, QED 0.72
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NO)ccc2c1
InChIKey: RZCRNJWKSQLYQS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 245.28, ALogP 2.46, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): CCOC(=O)c1nc2cc(C(=O)O)ccc2n1C1CCCCC1
InChIKey: KTULNLGMGJNZPH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 316.36, ALogP 3.42, HBA 5, HBD 1, PSA 81.42, QED 0.87
Compound (SMILES): CCCCOc1ccc2cc(C(=O)N(C)O)ccc2c1
InChIKey: LZMGDXBTWDHVCR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 273.33, ALogP 3.48, HBA 3, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(COc2cnc(N)nc2N)cc1
InChIKey: DCOTUKJUYREKGG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 272.35, ALogP 2.52, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(N)cc2)CCCC1
InChIKey: QCUITMHJEJDURN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 320.39, ALogP 3.8, HBA 4, HBD 1, PSA 57.25, QED 0.73
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc3ccccc3c2)CCCC1CN(C)C
InChIKey: REGOWQYAGCTQPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 448.59, ALogP 5.02, HBA 5, HBD 0, PSA 51.54, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2cccc3cccnc23)CCCC1CN(C)C
InChIKey: WQEOAXFKZAGEGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 449.58, ALogP 4.42, HBA 6, HBD 0, PSA 64.43, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIKey: MDYLSZYFKUGXHL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 258.23, ALogP 2.38, HBA 4, HBD 2, PSA 92.47, QED 0.5
Compound (SMILES): CN(O)C(=O)CCc1ccc2ccccc2c1
InChIKey: BLIBCDZMLZUBQT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 229.28, ALogP 2.62, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): CC[C@]1(c2ccccc2)C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: GAUNQRNMIWTVIY-ISKFKSNPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 5.13, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1cc(S(=O)(=O)[O-])c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+]
InChIKey: CEZCCHQBSQPRMU-UHFFFAOYSA-L
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPase 1B
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 452.47, ALogP 3.77, HBA 8, HBD 3, PSA 162.92, QED 0.39
Compound (SMILES): O=C(Nc1ccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: VRGCBLCNWHWXFW-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 584.6, ALogP 6.27, HBA 7, HBD 1, PSA 87.39, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: SCAQEXMVOPQFKF-JMGNLWMESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]naltrindole against Opioid receptor delta 1 of rat brain
Measurement: Ki = 0.745 nM (pChEMBL 9.130000114440918)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(C(C)(C)C)nc21
InChIKey: NHWUCNPQKQOZEB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 278.36, ALogP 1.38, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): COc1cc2c3c(cn(-c4ccc(F)cc4)c3c1OC)CN(C)CC2
InChIKey: WZSCCMIZBBXQBU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for Dopamine receptor D1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.4, ALogP 3.77, HBA 4, HBD 0, PSA 26.63, QED 0.73
Compound (SMILES): O=c1[nH]c(=O)n(CCCCCCCCP(=O)(O)O)c2[nH]ccc12
InChIKey: ZPGUISHAYBHGIL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of [3H]methylthymidine binding to Escherichia coli thymidine phosphorylase after 20 mins by scintillation counting
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 343.32, ALogP 1.54, HBA 4, HBD 4, PSA 128.18, QED 0.41
Compound (SMILES): COc1cc2c3c(c1OC)N(c1ccc(F)cc1)CC3CN(C)CC2
InChIKey: SMWRVQMZVOVXSA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for Dopamine receptor D1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.41, ALogP 3.57, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): CN1CCC(=C2c3cc(C#N)ccc3C=Cn3cccc32)CC1
InChIKey: HVUHGANPHHJBTO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]- prazosin radioligand binding at the alpha 1-adrenergic binding site of calf cerebral cortex
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 301.39, ALogP 3.83, HBA 3, HBD 0, PSA 31.96, QED 0.63
Compound (SMILES): CN(O)C(=O)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: ORTZIDPYVDIVSI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 329.4, ALogP 4.49, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CN(C)C1=NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: WOPOJQYWLMPTOO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 511.41, ALogP 4.63, HBA 6, HBD 2, PSA 89.93, QED 0.5
Compound (SMILES): O=C(NCCCN1CCCC1=O)C1CC1c1ccc(Sc2ccccc2N2CCOCC2)c(C(F)(F)F)c1
InChIKey: WZWKDGGJAXYHLC-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.64, ALogP 4.93, HBA 5, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): O=C(O)COc1c(Cl)cccc1Cl
InChIKey: KHZWIIFEFQBNKL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 221.04, ALogP 2.46, HBA 2, HBD 1, PSA 46.53, QED 0.85