lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: DRADVLDMPYYQDB-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of CrtM in Staphylococcus aureus assessed as reduction in staphyloxanthin levels after 72 hrs by spectrophotometric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.36, ALogP 3.19, HBA 4, HBD 3, PSA 121.13, QED 0.47
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BFVNEYDCFJNLGN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccccc3)ccc2c1O
InChIKey: ABQKYBVDVAXVNO-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase (unknown origin) by spectrophotometry
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 295.29, ALogP 3.22, HBA 4, HBD 2, PSA 79.65, QED 0.77
Compound (SMILES): Oc1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIKey: CHJGAHNSRIUOMJ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 218.3, ALogP 2.58, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): NC(=O)[C@H]1CS[C@@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: KMWWIPJCECUZFY-XSUJLISDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of Gpp(NH)p (pretreatment with 100 nM of compound)
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): Cc1nn2c(C#N)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MFGYZKGJWDJWAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested in vitro for its ability to compete with [3H]8-OH-DPAT at 5-hydroxytryptamine 1A receptor in porcine brain homogenate
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.87, ALogP 3.49, HBA 5, HBD 0, PSA 47.57, QED 0.71
Compound (SMILES): N#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: STIRDGXSGQTCAJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Tested for the effective concentration against human D4.2 receptor in CHO 10001 cells established in mitogenesis assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 351.84, ALogP 3.18, HBA 5, HBD 0, PSA 47.57, QED 0.73
Compound (SMILES): O=Cc1ccccc1C=O
InChIKey: ZWLUXSQADUDCSB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 134.13, ALogP 1.31, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-UHFFFAOYSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.23, ALogP 0.83, HBA 3, HBD 4, PSA 99.34, QED 0.62
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O
InChIKey: DQYDZCRLDYVZKY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) assessed as transfer of radiolabelled phosphate group from ATP by reaction biology method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1
InChIKey: XMKRZXOTGFXMPH-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 344.82, ALogP 3.54, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): NC(=O)C1CCS[C@@H]2C[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: WAMSRMUXQPANBA-UTEDSILMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of Gpp(NH)p (pretreatment with 100 nM of compound)
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1
InChIKey: YYGKSMKAYKZSBC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 349.17, ALogP 3.18, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIKey: BWXABDUNWUIBLQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity of compound was tested for Sigma receptor type 1
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 393.49, ALogP 4.1, HBA 6, HBD 1, PSA 69.81, QED 0.46
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: FUXIPODKBLQFAK-JOCHJYFZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.41, ALogP 4.16, HBA 4, HBD 4, PSA 128.36, QED 0.27
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=C1Nc2ccc(Cl)c3c2C1(CCCCN1CC=C(c2ccc(Cl)cc2)CC1)CCC3
InChIKey: SBTRHJHOLCAPFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards 5-HT7 receptor by the displacement of [3H]-5-CT] in human recombinant receptors in mammalian cell
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.43, ALogP 6.48, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: XTWUNLMHXDDOMD-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: VRSNKCQWIMHWFX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity of compound was tested for Sigma receptor type 1
Measurement: Ki = 4295 nM (pChEMBL 5.369999885559082)
Descriptors: MW 407.51, ALogP 4.4, HBA 6, HBD 0, PSA 58.81, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: ISNHZTGWQYYHNX-LJQANCHMSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 4.18, HBA 4, HBD 3, PSA 99.26, QED 0.4
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1
InChIKey: NLABJQQLMHAJIL-JOCHJYFZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.53, ALogP 2.78, HBA 7, HBD 3, PSA 142.86, QED 0.3
Compound (SMILES): c1ccc2c3c([nH]c2c1)C1CCCCN1CC3
InChIKey: OURDZMSSMGUMKR-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 226.32, ALogP 3.25, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-GFCCVEGCSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-PHDIDXHHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): CSc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)cc1
InChIKey: CTGTUEAFFDISNJ-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 2.44, HBA 8, HBD 2, PSA 127.07, QED 0.5
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MIDRZAUOYQDRRT-QGZVFWFLSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.52, ALogP -0.82, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QJNHUFOFEMCMGR-KBXCAEBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 461.54, ALogP -0.43, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: JDHBSANRAFEDMI-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 2, PSA 83.47, QED 0.72
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BFVNEYDCFJNLGN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): NC(=O)[C@H]1CS[C@@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: KMWWIPJCECUZFY-XSUJLISDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of Gpp(NH)p
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-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 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 220.23, ALogP 0.83, HBA 3, HBD 4, PSA 99.34, QED 0.62
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O
InChIKey: DQYDZCRLDYVZKY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) assessed as transfer of radiolabelled phosphate group from ATP by reaction biology method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1
InChIKey: XMKRZXOTGFXMPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 344.82, ALogP 3.54, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): NC(=O)C1CCS[C@@H]2C[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: WAMSRMUXQPANBA-UTEDSILMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of Gpp(NH)p
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIKey: BWXABDUNWUIBLQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity of compound was tested for Sigma receptor type 2
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 393.49, ALogP 4.1, HBA 6, HBD 1, PSA 69.81, QED 0.46
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: FUXIPODKBLQFAK-JOCHJYFZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against endothelin converting enzyme (ECE)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.41, ALogP 4.16, HBA 4, HBD 4, PSA 128.36, QED 0.27
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: Ki = 4.594 nM (pChEMBL 8.34000015258789)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: XTWUNLMHXDDOMD-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based G0 activation assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: VRSNKCQWIMHWFX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity of compound was tested for Sigma receptor type 2
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 407.51, ALogP 4.4, HBA 6, HBD 0, PSA 58.81, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: ISNHZTGWQYYHNX-LJQANCHMSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against Endothelin-converting enzyme (ECE)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 4.18, HBA 4, HBD 3, PSA 99.26, QED 0.4
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1
InChIKey: NLABJQQLMHAJIL-JOCHJYFZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against Endothelin-converting enzyme (ECE)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.53, ALogP 2.78, HBA 7, HBD 3, PSA 142.86, QED 0.3
Compound (SMILES): Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-GFCCVEGCSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  470.27 nM (pChEMBL 6.328000068664551)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-PHDIDXHHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): CSc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)cc1
InChIKey: CTGTUEAFFDISNJ-QGZVFWFLSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against endothelin converting enzyme (ECE)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 2.44, HBA 8, HBD 2, PSA 127.07, QED 0.5
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MIDRZAUOYQDRRT-QGZVFWFLSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.52, ALogP -0.82, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: JDHBSANRAFEDMI-QGZVFWFLSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against endothelin converting enzyme (ECE)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 2, PSA 83.47, QED 0.72
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BFVNEYDCFJNLGN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro antagonistic potency against Angiotensin II receptor, type 1 in guinea pig adrenal membrane
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.23, ALogP 0.83, HBA 3, HBD 4, PSA 99.34, QED 0.62
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O
InChIKey: DQYDZCRLDYVZKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of NanoLuc-fused JAK3 (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: FUXIPODKBLQFAK-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 542.41, ALogP 4.16, HBA 4, HBD 4, PSA 128.36, QED 0.27
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: IC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: XTWUNLMHXDDOMD-SNVBAGLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor transfected in HEK293T cells by BRET based G0 activation assay
Measurement: EC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-GFCCVEGCSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94106 nM (pChEMBL 4.026000022888184)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-PHDIDXHHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity against human recombinant cannabinoid-1 receptor
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MIDRZAUOYQDRRT-QGZVFWFLSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Enzyme Assay: Inhibition constant of the compound against Plasmin
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.52, ALogP -0.82, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BFVNEYDCFJNLGN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 220.23, ALogP 0.83, HBA 3, HBD 4, PSA 99.34, QED 0.62
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O
InChIKey: DQYDZCRLDYVZKY-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Inhibition of NanoLuc-fused SLK (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: FUXIPODKBLQFAK-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 542.41, ALogP 4.16, HBA 4, HBD 4, PSA 128.36, QED 0.27
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin)
Measurement: Ki = 0.868 nM (pChEMBL 9.0600004196167)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: XTWUNLMHXDDOMD-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at recombinant human D2 receptor expressing in CHOp cells assessed as receptor mediated stimulation of mitogenesis measured as [3H]thymidine incorporation after 24 hrs by scintillation spectrometry
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-GFCCVEGCSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-PHDIDXHHSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MIDRZAUOYQDRRT-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: Enzyme Assay: Inhibition constant of the compound against Thrombin
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 447.52, ALogP -0.82, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BFVNEYDCFJNLGN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 220.23, ALogP 0.83, HBA 3, HBD 4, PSA 99.34, QED 0.62
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O
InChIKey: DQYDZCRLDYVZKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C098
Assay: Inhibition of NanoLuc-fused DCAMKL3 (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-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 = 5.095 nM (pChEMBL 8.289999961853027)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: XTWUNLMHXDDOMD-SNVBAGLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human D3 receptor expressing in CHOp cells assessed as receptor mediated stimulation of mitogenesis measured as [3H]thymidine incorporation after 24 hrs by scintillation spectrometry
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-GFCCVEGCSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-PHDIDXHHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MIDRZAUOYQDRRT-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: Enzyme Assay: Inhibition constant of the compound against Thrombin
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 447.52, ALogP -0.82, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BFVNEYDCFJNLGN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 220.23, ALogP 0.83, HBA 3, HBD 4, PSA 99.34, QED 0.62
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O
InChIKey: DQYDZCRLDYVZKY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of NanoLuc-fused GSK3A (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-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: Ki = 3.242 nM (pChEMBL 8.489999771118164)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: XTWUNLMHXDDOMD-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-GFCCVEGCSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 6359 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-PHDIDXHHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MIDRZAUOYQDRRT-QGZVFWFLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00762
Assay: Enzyme Assay: Inhibition constant of the compound against Trypsin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.52, ALogP -0.82, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BFVNEYDCFJNLGN-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 220.23, ALogP 0.83, HBA 3, HBD 4, PSA 99.34, QED 0.62
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O
InChIKey: DQYDZCRLDYVZKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of NanoLuc-fused TLK2 (unknown origin) expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: XTWUNLMHXDDOMD-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at renilla luciferase-tagged human dopamine D2 receptor expressed in HEK293 cells coexpressing mVenus-fused beta-arrestin 2 assessed as induction of beta-arrestin 2 recruitment by BRET assay
Measurement: EC50 = 121.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-GFCCVEGCSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-PHDIDXHHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MIDRZAUOYQDRRT-QGZVFWFLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00762
Assay: Enzyme Assay: Inhibition constant of the compound against Trypsin
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 447.52, ALogP -0.82, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BFVNEYDCFJNLGN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48