lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(O)c2c1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIKey: HGWPFZAIXJHLBN-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3869 nM (pChEMBL 5.409999847412109)
Descriptors: MW 380.87, ALogP 4.86, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCCC2
InChIKey: DMFJVESKRGCNOS-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 464.61, ALogP 3.69, HBA 6, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: GAUHIPWCDXOLCZ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  2899 nM (pChEMBL 5.538000106811523)
Descriptors: MW 267.26, ALogP 2.33, HBA 5, HBD 0, PSA 90.42, QED 0.63
Compound (SMILES): COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCO)cc1
InChIKey: MXCOCLUFTRMODY-HNENSFHCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 326.42, ALogP 3.45, HBA 5, HBD 1, PSA 46.75, QED 0.78
Compound (SMILES): Nc1cc(NC(=O)c2ccc3ccccc3c2O)ccc1Cl
InChIKey: GMXMXRSRKSVPNW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.76, ALogP 4.03, HBA 3, HBD 3, PSA 75.35, QED 0.63
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(Cl)c1
InChIKey: BFXLBNPIMRUZFI-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCOc1ccccc1C=NNC(=O)CCCCC(=O)NN=Cc1ccccc1OCC
InChIKey: ZOUDWCBUSQVXGE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 438.53, ALogP 3.64, HBA 6, HBD 2, PSA 101.38, QED 0.28
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1ccc2c(c1)CCC2
InChIKey: SBOFJNZVSKNTDH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 81900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 296.37, ALogP 4.14, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): CCOc1ccc(-c2n[nH]c(C)c2-c2ccc(OC)cc2)c(O)c1
InChIKey: UIXKXYGHZOJILO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 324.38, ALogP 4.17, HBA 4, HBD 2, PSA 67.37, QED 0.74
Compound (SMILES): CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NN=Cc1ccc([N+](=O)[O-])o1
InChIKey: KIYSOOSGCKJAFD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7788 nM (pChEMBL 5.110000133514404)
Descriptors: MW 388.42, ALogP 2.36, HBA 6, HBD 2, PSA 126.84, QED 0.44
Compound (SMILES): Br.C/C(CC1CC(COCC(C)C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: RBCJJXNGFOEEGL-BUGNPGDCSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.53, ALogP 4.59, HBA 7, HBD 1, PSA 72.81, QED 0.38
Compound (SMILES): CN(C)C(=O)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: KSTGUNOVTAPESM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.38, ALogP 3.42, HBA 3, HBD 0, PSA 34.47, QED 0.72
Compound (SMILES): CC(=NNC(=S)Nc1ccc(C)cc1)c1ccccn1
InChIKey: ZKSCCNZKLCCYNG-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 284.39, ALogP 3.1, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC(c3ccccc3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: UYGDCIXFYIWDMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor by thallium flux assay
Measurement: EC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 405.84, ALogP 4.03, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1)c1ccccn1
InChIKey: ALIHXEMWTHYKGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor by thallium flux assay
Measurement: EC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.23, ALogP 4.44, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): O=S(=O)(/C(=C\c1ccc(C(F)(F)F)cc1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: GFNKOHYICHFZDD-ZHZULCJRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 9388 nM (pChEMBL 5.03000020980835)
Descriptors: MW 428.44, ALogP 5.55, HBA 3, HBD 1, PSA 62.82, QED 0.46
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(OC)c(CN3CCN(c4ccc(F)cc4)CC3)c2)ccc1O
InChIKey: HBEFWJNIFKXCNE-STBIYBPSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.55, ALogP 3.63, HBA 7, HBD 2, PSA 86.63, QED 0.37
Compound (SMILES): COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccco2)cc1OC
InChIKey: LNOVDVZUMATGIZ-UHFFFAOYSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.43, ALogP 3.52, HBA 5, HBD 2, PSA 89.8, QED 0.61
Compound (SMILES): CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1
InChIKey: YEZYPWUWHPJFLE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.49, ALogP 1.96, HBA 6, HBD 1, PSA 56.65, QED 0.52
Compound (SMILES): Cc1cc2nc(/C=C/c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C
InChIKey: JAWGKAWMDVYUQA-AATRIKPKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.41, ALogP 4.84, HBA 2, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: DZUFTTMDQLYMBE-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type B-Raf
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: GXEGTVQATHKFDH-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type B-Raf
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc12
InChIKey: WOMTXGGBILJJNX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human PBMC cells assessed as inhibition of CCL4-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 395.32, ALogP 3.4, HBA 5, HBD 2, PSA 88.91, QED 0.65
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human PBMC cells assessed as inhibition of CCL3-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): c1nc(CCn2cc(CC3CCCCC3)nn2)c[nH]1
InChIKey: KUWPQNYVWRUDNF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at histamine H4 receptor (unknown origin) expressed in HEK293T cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 259.36, ALogP 2.37, HBA 4, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(N(C)C)cc2)CC1
InChIKey: LBZHOUJGVUYWGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 410.56, ALogP 3.09, HBA 5, HBD 1, PSA 48.05, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(CCF)cc2)CC1
InChIKey: JKYLHNIPTDCTPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 413.54, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(OCCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: AMTKMJBLJKYBIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 429.54, ALogP 3.38, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(OCCOCCOCCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: IHRIXUFMCUTSNI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 517.64, ALogP 3.41, HBA 7, HBD 1, PSA 72.5, QED 0.32
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCN2CCN(c3ccccc3OCCF)CC2)cc1.O=C(O)C(=O)O
InChIKey: TYHCASABEDBECB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.58, ALogP 3.43, HBA 5, HBD 1, PSA 48.05, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCF)cc1.O=C(O)C(=O)O
InChIKey: RTYGHICJPBYBFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.55, ALogP 3.72, HBA 5, HBD 1, PSA 54.04, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O
InChIKey: VPCCKXGCRYZPGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 481.64, ALogP 5.1, HBA 5, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1.O=C(O)C(=O)O
InChIKey: GZTUKCJDHJEUHR-BJILWQEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 443.54, ALogP 3.66, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O
InChIKey: RYGVCNZOLPYZLZ-BJILWQEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]-IABN from human D2 receptor transfected in human HEK 293 cells by gamma-counting
Measurement: Ki = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 479.62, ALogP 4.87, HBA 5, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Beta-lactamase OXA-23 (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q9L4P2
Assay: Inhibition of Acinetobacter baumannii OXA-23 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition measured every 10 secs for 10 mins by spectrophotometrically analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-]
InChIKey: LLJSSTLCMHGPSB-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaScreen competitive assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 837.47, ALogP 8.51, HBA 11, HBD 2, PSA 136.84, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1
InChIKey: AVENPJLXPORGIV-AACLAAPASA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-2-VEGFR-1 interaction by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 2289.78
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MTKNDAQYHASLID-QXYWQCSFSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1U7
Assay: TP_TRANSPORTER: inhibition of PCG uptake in Oat3-expressing LLC-PK1 cells
Measurement: Ki = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.51, ALogP 1.53, HBA 7, HBD 5, PSA 136.68, QED 0.47
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 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 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCCC2
InChIKey: DMFJVESKRGCNOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.61, ALogP 3.69, HBA 6, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCO)cc1
InChIKey: MXCOCLUFTRMODY-HNENSFHCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.42, ALogP 3.45, HBA 5, HBD 1, PSA 46.75, QED 0.78
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(Cl)c1
InChIKey: BFXLBNPIMRUZFI-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): CCOc1ccc(-c2n[nH]c(C)c2-c2ccc(OC)cc2)c(O)c1
InChIKey: UIXKXYGHZOJILO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 324.38, ALogP 4.17, HBA 4, HBD 2, PSA 67.37, QED 0.74
Compound (SMILES): Br.C/C(CC1CC(COCC(C)C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: RBCJJXNGFOEEGL-BUGNPGDCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.53, ALogP 4.59, HBA 7, HBD 1, PSA 72.81, QED 0.38
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC(c3ccccc3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: UYGDCIXFYIWDMR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using acetaminophen as substrate
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.84, ALogP 4.03, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): O=S(=O)(/C(=C\c1ccc(C(F)(F)F)cc1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: GFNKOHYICHFZDD-ZHZULCJRSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  4422 nM (pChEMBL 5.354000091552734)
Descriptors: MW 428.44, ALogP 5.55, HBA 3, HBD 1, PSA 62.82, QED 0.46
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(OC)c(CN3CCN(c4ccc(F)cc4)CC3)c2)ccc1O
InChIKey: HBEFWJNIFKXCNE-STBIYBPSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 492.55, ALogP 3.63, HBA 7, HBD 2, PSA 86.63, QED 0.37
Compound (SMILES): CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1
InChIKey: YEZYPWUWHPJFLE-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 > 49782 nM (pChEMBL 4.302999973297119)
Descriptors: MW 346.49, ALogP 1.96, HBA 6, HBD 1, PSA 56.65, QED 0.52
Compound (SMILES): Cc1cc2nc(/C=C/c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C
InChIKey: JAWGKAWMDVYUQA-AATRIKPKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 316.41, ALogP 4.84, HBA 2, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: DZUFTTMDQLYMBE-JOCHJYFZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: GXEGTVQATHKFDH-OAQYLSRUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc12
InChIKey: WOMTXGGBILJJNX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in transfected in THP-1 cells assessed as inhibition of CCL17-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.32, ALogP 3.4, HBA 5, HBD 2, PSA 88.91, QED 0.65
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human PBMC cells assessed as inhibition of CCL4-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): c1nc(CCn2cc(CC3CCCCC3)nn2)c[nH]1
InChIKey: KUWPQNYVWRUDNF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at histamine H4 receptor (unknown origin) expressed in human U2OS cells increase in beta-arrestin2 recruitment after 2 hrs by luminescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 259.36, ALogP 2.37, HBA 4, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(N(C)C)cc2)CC1
InChIKey: LBZHOUJGVUYWGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 410.56, ALogP 3.09, HBA 5, HBD 1, PSA 48.05, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(CCF)cc2)CC1
InChIKey: JKYLHNIPTDCTPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 413.54, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of recombinant Escherichia coli VIM-1 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition measured every 10 secs for 10 mins by spectrophotometrically analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-]
InChIKey: LLJSSTLCMHGPSB-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 837.47, ALogP 8.51, HBA 11, HBD 2, PSA 136.84, QED 0.06
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MTKNDAQYHASLID-QXYWQCSFSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in OATP-C-expressing HEK293 cells
Measurement: Ki = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.51, ALogP 1.53, HBA 7, HBD 5, PSA 136.68, QED 0.47
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR 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 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCCC2
InChIKey: DMFJVESKRGCNOS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.61, ALogP 3.69, HBA 6, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCO)cc1
InChIKey: MXCOCLUFTRMODY-HNENSFHCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.42, ALogP 3.45, HBA 5, HBD 1, PSA 46.75, QED 0.78
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(Cl)c1
InChIKey: BFXLBNPIMRUZFI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): CCOc1ccc(-c2n[nH]c(C)c2-c2ccc(OC)cc2)c(O)c1
InChIKey: UIXKXYGHZOJILO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 324.38, ALogP 4.17, HBA 4, HBD 2, PSA 67.37, QED 0.74
Compound (SMILES): Br.C/C(CC1CC(COCC(C)C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: RBCJJXNGFOEEGL-BUGNPGDCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.53, ALogP 4.59, HBA 7, HBD 1, PSA 72.81, QED 0.38
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC(c3ccccc3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: UYGDCIXFYIWDMR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using 4-hydroxydiclofenac as substrate
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 405.84, ALogP 4.03, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(OC)c(CN3CCN(c4ccc(F)cc4)CC3)c2)ccc1O
InChIKey: HBEFWJNIFKXCNE-STBIYBPSSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  83310 nM (pChEMBL 4.078999996185303)
Descriptors: MW 492.55, ALogP 3.63, HBA 7, HBD 2, PSA 86.63, QED 0.37
Compound (SMILES): CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1
InChIKey: YEZYPWUWHPJFLE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 346.49, ALogP 1.96, HBA 6, HBD 1, PSA 56.65, QED 0.52
Compound (SMILES): Cc1cc2nc(/C=C/c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C
InChIKey: JAWGKAWMDVYUQA-AATRIKPKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.41, ALogP 4.84, HBA 2, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: DZUFTTMDQLYMBE-JOCHJYFZSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: GXEGTVQATHKFDH-OAQYLSRUSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc12
InChIKey: WOMTXGGBILJJNX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity at CXCR1 in human PMN cells assessed as inhibition of CXCL8-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.32, ALogP 3.4, HBA 5, HBD 2, PSA 88.91, QED 0.65
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human PBMC cells assessed as inhibition of CCL5-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-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 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34