lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Oc1cccnc1)c1cc2ccccc2oc1=O
InChIKey: GITBPKOUXTVFJA-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.24, ALogP 2.41, HBA 5, HBD 0, PSA 69.4, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1
InChIKey: CTZZUWAZSPNALO-AWEZNQCLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.92, ALogP 4.06, HBA 7, HBD 1, PSA 111.39, QED 0.71
Compound (SMILES): O=C(/C=C\Nc1ccccn1)c1ccc(Cl)cc1
InChIKey: WXXHFZLFNUHSEB-NTMALXAHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 258.71, ALogP 3.54, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): O=C(/C=C\Nc1ccccc1Br)c1ccccn1
InChIKey: VJCVLWYPAHRUPD-NTMALXAHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 303.16, ALogP 3.65, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): O=C(/C=C\Nc1ccc(F)cc1)c1ccco1
InChIKey: QQDKMWSFOHOBIR-FPLPWBNLSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 231.23, ALogP 3.23, HBA 3, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: MYNRELUCFAQMFC-QRIDJOKKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace radioligand [3H]- DPCPX from adenosine A1 receptor on rat cortical membrane in the presence of 1 mM of GTP
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 320.31, ALogP -1.69, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): N[C@@H](Cc1cc(-c2ccc(Cl)cc2Cl)cc(CP(=O)(O)O)c1O)C(=O)O
InChIKey: NYZFUZCCDOSQBG-AWEZNQCLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.19, ALogP 3, HBA 4, HBD 5, PSA 141.08, QED 0.45
Compound (SMILES): O=C(/C=C\Nc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIKey: KEZGKNMBDPIMBJ-SREVYHEPSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 285.27, ALogP 3.36, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(-c3nc(-c4ccccn4)no3)cc2)cc1
InChIKey: QWGJENMOSGJVGI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccc3)no2)c(Cl)c1
InChIKey: VKXJIEMSZDBZKJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 270.72, ALogP 4.37, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: RZIDZIGAXXNODG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.85, ALogP 3.15, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1
InChIKey: FPYJSJDOHRDAMT-KQWNVCNZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant c-Met after 60 mins by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 568.1, ALogP 3.99, HBA 5, HBD 2, PSA 105.82, QED 0.45
Compound (SMILES): Brc1ccc(-c2nc(-c3ccccn3)no2)o1
InChIKey: MWRCJQDUIXMGTI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 292.09, ALogP 3.15, HBA 5, HBD 0, PSA 64.95, QED 0.73
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3Br)n2)cc1
InChIKey: IJJVPMHKKLHRRK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67529 nM (pChEMBL 4.171000003814697)
Descriptors: MW 315.17, ALogP 4.47, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): Cc1cc(/C=C/C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIKey: FLMOTUCGPJDWCT-KQQUZDAGSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.4, ALogP 4.63, HBA 3, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl
InChIKey: DDWOCUSIOXUCPI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.71, ALogP 3.76, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl
InChIKey: QVQSPLCDHMNQAV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 292.12, ALogP 4.11, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CZGUSIXMZVURDU-JZXHSEFVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1, Ile8] from recombinant human AT1R transfected in human HEK293 cells incubated for 2 hrs by liquid scintillation counter analysis
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1046.2
Compound (SMILES): COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C
InChIKey: RFTSSZJZXOSICM-GRSHGNNSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bid BH3 peptide binding to human GST-tagged MCL1 lacking C-terminal transmembrane domain expressed in Escherichia coli XL-1 Blue cells preincubated for 10 mins followed by FITC-labeled Bid BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.39, ALogP 4.49, HBA 2, HBD 2, PSA 53.17, QED 0.73
Compound (SMILES): c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)nc1
InChIKey: POAKEIXFPDIYHH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): Clc1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: IMLLSKDXLVDFRH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChIKey: RPLCPCMSCLEKRS-BPIQYHPVSA-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 310.48, ALogP 4.87, HBA 1, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)cc1
InChIKey: FGCJHEWQIHNJMD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.31, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1
InChIKey: KDUNTCRUGVWFII-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.51, ALogP 4.21, HBA 5, HBD 0, PSA 71.97, QED 0.6
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1
InChIKey: IHLVSLOZUHKNMQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TbetaR-1 (unknown origin) assessed as inhibition constant by ELISA assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 441.54, ALogP 3.82, HBA 7, HBD 0, PSA 65.3, QED 0.45
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1
InChIKey: AXWDQRXGOKDXJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Binding affinity to human MARK1
Measurement: Kd = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 294.31, ALogP 2.68, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1noc2c1CCCC2
InChIKey: PUWVSUWMMPPMKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.26, ALogP 4.36, HBA 5, HBD 1, PSA 72.95, QED 0.72
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2C1
InChIKey: HHGXUQKXBNYAIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.47, ALogP 4.46, HBA 5, HBD 1, PSA 72.95, QED 0.71
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)cn1
InChIKey: QFJLNUKECLSERY-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.5, ALogP 4.63, HBA 5, HBD 1, PSA 72.95, QED 0.7
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: DDLZLOKCJHBUHD-WAVHTBQISA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3ccccc3F)cc2N1
InChIKey: DWHFXDLHZUPSDA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.43, ALogP 5.14, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1
InChIKey: AQGNHMOJWBZFQQ-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.35, ALogP 4.94, HBA 7, HBD 3, PSA 115.2, QED 0.33
Compound (SMILES): Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: NPHKXSDZIKFIRU-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.33, ALogP 3.27, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1
InChIKey: DJEIHHYCDCTAAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.35, ALogP 3.65, HBA 5, HBD 1, PSA 81.79, QED 0.74
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=CC3C1C5
InChIKey: BQJCRHHNABKAKU-WLMSZDCBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In-Vitro Binding of mPEGn-O-Opioid Conjugates to Opioid Receptors: Briefly, serial dilutions of the test compounds were placed in a 96-well plate to which were added SPA beads, membrane and radioligand. The assay conditions for each opioid receptor subtype are described in Table 10 below. The plates were incubated for 8 hours-overnight at room temperature, spun at 1000 rpm to pellet the SPA beads, and radioactivity was measured using the TopCount microplate Scintillation counter. Specific binding at each concentration of test compound was calculated by subtracting the non-specific binding measured in the presence of excess cold ligand. IC50 values were obtained by non-linear regression of specific binding versus concentration curves and Ki values were calculated using Kd values that were experimentally pre-determined for each lot of membrane preparations.
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: QNMUVAJECOZUGC-PUHVVEEASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES without Na+ at pH 7.0 by ThermoFluor method
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.42, ALogP -0.29, HBA 7, HBD 2, PSA 118.34, QED 0.71
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: GODOPFWVPRSNPU-FJJYHAOUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES without Na+ at pH 7.0 by ThermoFluor method
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.45, ALogP 0.1, HBA 7, HBD 2, PSA 118.34, QED 0.71
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: AMEJUCGWZIFBAU-FJJYHAOUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 200 uM NaCl at pH 7.0 by ThermoFluor method
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.43, ALogP 0.53, HBA 8, HBD 1, PSA 115.54, QED 0.75
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(N)=O)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GRHNSLXBGRDMSP-CZAAIQMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cell membrane assessed as inhibition of forskolin-induced cAMP accumulation by by liquid scintillation counting
Measurement: EC50 = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 483.57, ALogP -0.22, HBA 6, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: AXXSVTAXFAAJTE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 356.41, ALogP 2.23, HBA 4, HBD 3, PSA 117.94, QED 0.66
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)C1CC1
InChIKey: RXQXACYMRVINQU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.33, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: GGXXMTHUMNJRCA-ODXREFDESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES without Na+ at pH 7.0 by ThermoFluor method
Measurement: Kd > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 310.33, ALogP -1.6, HBA 7, HBD 2, PSA 118.34, QED 0.64
Compound (SMILES): C[C@H]1O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: MNBKMSPJQUFUAP-CDDJKKQXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES without Na+ at pH 7.0 by ThermoFluor method
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 324.36, ALogP -1.21, HBA 7, HBD 2, PSA 118.34, QED 0.67
Compound (SMILES): C[C@H](C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O)N1Cc2cc(O)ccc2C[C@H](N)C1=O
InChIKey: ACFTTXWQZSBVGL-OREJSRFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cell membrane assessed as inhibition of forskolin-induced cAMP accumulation by by liquid scintillation counting
Measurement: EC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 479.54, ALogP -0.45, HBA 6, HBD 4, PSA 159.06, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1
InChIKey: ZAIULUYKQLVQFH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.41, ALogP 3.8, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: VUCKSZWMRCSPME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: PDSP Secondary Binding target: HTR2B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 607.3 nM (pChEMBL 6.21999979019165)
Descriptors: MW 492.31, ALogP 5.42, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1
InChIKey: QKDDJDBFONZGBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 292.45, ALogP 2.8, HBA 2, HBD 2, PSA 43.95, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccsc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MVYHSKAZPGLQBF-PEVIRZATSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 500.57, ALogP 4.36, HBA 9, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): Cc1nnc(-c2cn3ncnc(Nc4cnc5[nH]ccc5c4)c3c2C(C)C)o1
InChIKey: LQNDDQQRHZEHDD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.41, ALogP 3.83, HBA 8, HBD 2, PSA 109.82, QED 0.49
Compound (SMILES): O=C(CCc1ccc(Br)cc1)N[C@H]1CCOC1=O
InChIKey: SGDZSJUYCLTPRG-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 312.16, ALogP 1.81, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CC1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1
InChIKey: GGJOUERPEMZCOT-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.92, ALogP 5.5, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: PVISFTMIHRDVDS-ROUUACIJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): COc1cc(Cl)ccc1OC(c1ccccc1)C1CNCCO1
InChIKey: PVISFTMIHRDVDS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.82, ALogP 3.46, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1
InChIKey: XEEQGYMUWCZPDN-SWLSCSKDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at holding potential of -80 mV by whole cell patch clamp method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccco3)ccc12
InChIKey: PNPSWKNCPDJKQN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.42, ALogP 2.24, HBA 7, HBD 1, PSA 99.77, QED 0.58
Compound (SMILES): O=C1N=CC=C2N=C(c3ccc(CN4CCC(c5n[nH]c(-c6ccccn6)n5)CC4)cc3)C(c3ccccc3)=CC12
InChIKey: CCWLNNLUNXJIPP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 539.64, ALogP 5.24, HBA 6, HBD 1, PSA 99.49, QED 0.36
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)ccc12
InChIKey: NFBXJAYFPJYHPU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.46, ALogP 2.38, HBA 8, HBD 1, PSA 105.09, QED 0.52
Compound (SMILES): CCOC(=O)C(C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIKey: KWMBIIQCLUIHDI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.46, ALogP 2.74, HBA 8, HBD 1, PSA 105.09, QED 0.55
Compound (SMILES): Oc1cc(F)ccc1F
InChIKey: INXKVYFOWNAVMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 130.09, ALogP 1.67, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): CCOc1cc(Cl)ccc1OC(c1ccccc1)C1CNCCO1
InChIKey: MYIGEQURFWGOFU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 347.84, ALogP 3.85, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2
InChIKey: QONPPIZSNSSCSK-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.41, ALogP 4.8, HBA 6, HBD 4, PSA 117.32, QED 0.42
Compound (SMILES): O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: MMOUXLMPQFMDRD-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 by fluorometric assay
Measurement: IC50 = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 420.49, ALogP 3.39, HBA 4, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc1)CCN2
InChIKey: BYQDPWAYLMNNKF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.41, ALogP 4.8, HBA 6, HBD 4, PSA 117.32, QED 0.42
Compound (SMILES): O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1cccc2ccccc12
InChIKey: RSPKMGDZBNPGGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibition of FAP1
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 532.56, ALogP 6.33, HBA 7, HBD 3, PSA 130.48, QED 0.21
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIKey: FQYBTYFKOHPWQT-VGSWGCGISA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20 mins before substrate addition by LC/MS/MS analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 437.5, ALogP 0.9, HBA 6, HBD 4, PSA 111.13, QED 0.3
Compound (SMILES): Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc1)CCN2
InChIKey: FQYLJBVSYHZWLT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.42, ALogP 4.66, HBA 6, HBD 4, PSA 117.32, QED 0.47
Compound (SMILES): CC(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: JWGBOHJGWOPYCL-UHFFFAOYSA-N
Target: NADPH oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY0
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of (NADPH oxidase 1) NOX1: Family selectivity: Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1792, AID1796, AID1823, AID2532, AID2538, AID2539, AID2541, AID2545, AID2556, AID2664, AID2752, AID2773, AID2808, AID2819, AID434953, AID434974, AID434997, AID463255, AID488778, AID504381, AID504410] Panel member name: NOX3 Selectivity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 241.31, ALogP 4.1, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5[nH]cnc5cc4nc3-c3ccccc3)cc2)CC1
InChIKey: BIWGYFZAEWGBAL-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 = 2119 nM (pChEMBL 5.670000076293945)
Descriptors: MW 551.65, ALogP 6.32, HBA 6, HBD 2, PSA 95.49, QED 0.26
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1
InChIKey: HBCHTLGWXPVWDF-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 by cell-based IPKA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.83, ALogP 6.52, HBA 7, HBD 2, PSA 99.15, QED 0.17
Compound (SMILES): NC(=S)Nc1ccccc1
InChIKey: FULZLIGZKMKICU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Uncompetitive inhibition of recombinant human tyrosinase expressed in baculovirus infected sf9 cells using L-DOPA as substrate by double-reciprocal plot analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 152.22, ALogP 1.34, HBA 1, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): Nc1ncnc2c1N=C(c1ccccc1)CCN2
InChIKey: WNTAZUFBXXQBAO-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.28, ALogP 2, HBA 5, HBD 2, PSA 76.19, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: VMOVZKURWYNTLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.43, ALogP 4.11, HBA 8, HBD 2, PSA 110.76, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIKey: HHFBDROWDBDFBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by radioactive flashplate assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.87, ALogP 5.87, HBA 5, HBD 2, PSA 87.47, QED 0.38
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)cc1
InChIKey: SBIHYFXAQCCJKP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.47, ALogP 3.69, HBA 4, HBD 0, PSA 45.67, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1
InChIKey: XZLOCXAETCREOE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Easy lite assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 438.53, ALogP 4.66, HBA 5, HBD 0, PSA 58.56, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)cc1
InChIKey: BESCHBVTVJFEFE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.49, ALogP 3.96, HBA 5, HBD 0, PSA 62.22, QED 0.51
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: IXKFWNVFUXXEFY-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of prostanoid EP2 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.24, ALogP 2.76, HBA 4, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cc2occc2n1C
InChIKey: WITLFDWLMRGSPW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.34, ALogP 3.1, HBA 4, HBD 1, PSA 56.4, QED 0.79
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4ccc(OC)cc4OC)c3c2)c1
InChIKey: CNOXMTLXQYVWRB-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.47, ALogP 4.93, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3n2)cc1
InChIKey: LIMSQZXGNMCDDU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.49, ALogP 4.28, HBA 5, HBD 0, PSA 60.89, QED 0.63
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cccc(Cl)c3)C2=O)c2cc(Cl)ccc21
InChIKey: PTGHDUZXAIHWGN-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of prostanoid EP2 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.25, ALogP 2.62, HBA 4, HBD 1, PSA 94.99, QED 0.59
Compound (SMILES): O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccccc1O
InChIKey: ANMVGOIPBGNMHQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.17, ALogP 3.11, HBA 4, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): COc1cccc(-c2nccc(-n3ccnc3)n2)c1
InChIKey: OTXIWAPYGGTWCR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 252.28, ALogP 2.34, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: IXQNRYRNLQWBMV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.39, ALogP 4.18, HBA 5, HBD 1, PSA 74.49, QED 0.6
Compound (SMILES): CN1CCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)CC1
InChIKey: NYXUKPHUZOEPNR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 367.47, ALogP 3.12, HBA 5, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): O=c1c2ccccc2cnn1-c1nc2ccccc2s1
InChIKey: XAVNIJZYVBDIPG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 279.32, ALogP 3, HBA 5, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)C1c1ccco1
InChIKey: SYLYMTXJTLMWLY-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.59, ALogP 5.36, HBA 7, HBD 2, PSA 104.36, QED 0.4
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccoc3C)sc2c1
InChIKey: CRNZRYXEPNJZIM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.36, ALogP 3.85, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccoc3C)sc2c1
InChIKey: ZPAKLFIOMOLZIZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 288.33, ALogP 3.46, HBA 5, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): CCOc1ccc2nc(NC(=O)Nc3cccs3)sc2c1
InChIKey: JBLGCZDPPLPWSW-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.41, ALogP 4.4, HBA 5, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: WWHQWVQIQOJOSU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Easy lite assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
InChIKey: YWTYJOPNNQFBPC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Inhibition of [3H]nicotine binding to alpha3 nicotinic acetylcholine receptor in Homo sapiens (human) SH-SY5Y cells co-expressing beta2beta4alpha5 Nicotinic acetylcholine receptor subunits
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.66, ALogP 0.69, HBA 3, HBD 1, PSA 83.66, QED 0.49
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: FDEACFAXFCKCHZ-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 388.43, ALogP -0.29, HBA 9, HBD 4, PSA 148.41, QED 0.4
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
InChIKey: IBCXZJCWDGCXQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Binding affinity to human ARG
Measurement: Kd = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)C2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21
InChIKey: ZCDQMYGMUJCSPB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.8, ALogP 1.97, HBA 4, HBD 1, PSA 94.99, QED 0.63
Compound (SMILES): Cc1ccc(C)n1C(Cc1ccccc1)C(=O)O
InChIKey: CIUPYBFUPLMRLH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 2.97, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): COc1ccc(-c2cc3ccc(OCc4nn[nH]n4)cc3oc2=O)cc1
InChIKey: IVRLAVIATUXSQY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.33, ALogP 2.56, HBA 7, HBD 1, PSA 103.13, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: ONRUPQZDNIVCQK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 338.44, ALogP 3.01, HBA 6, HBD 1, PSA 76.13, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)s1
InChIKey: GGCAYAQYGQEGHS-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.46, ALogP 3.32, HBA 6, HBD 1, PSA 76.13, QED 0.78
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChIKey: GCKFUYQCUCGESZ-BPIQYHPVSA-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 324.46, ALogP 4.05, HBA 2, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): COc1cc2c(=O)n(Cc3ccco3)c(=O)n(CC(=O)c3cccc(Br)c3)c2cc1OC
InChIKey: KHCMVSQWCSPPHF-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 499.32, ALogP 3.47, HBA 8, HBD 0, PSA 92.67, QED 0.36
Compound (SMILES): S=C([S-])OC1CC2CC1C1CCCC21.[K+]
InChIKey: IGULCCCBGBDZKQ-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.38, ALogP 3.04, HBA 2, HBD 1, PSA 9.23, QED 0.55
Compound (SMILES): Cc1ccc(O)c(/N=N\c2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-PFONDFGASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
InChIKey: AGMMTXLNIQSRCG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.74, ALogP 0.88, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): CCCCC#Cc1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: KOCIMZNSNPOGOP-IWCJZZDYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Receptor-stimulated activity in CHO cells stably transfected with Human recombinant Adenosine A2B receptor using [3H]NECA as radioligand
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.4, ALogP 0.02, HBA 9, HBD 4, PSA 125.55, QED 0.43
Compound (SMILES): CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIKey: KPNILKJTRGKNNO-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 460.63, ALogP 6.24, HBA 8, HBD 2, PSA 85.37, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1
InChIKey: RDOBOPJBMQURAT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.98, ALogP 6.23, HBA 7, HBD 2, PSA 76.14, QED 0.36
Compound (SMILES): c1cc2c3c(c1)c1c(n3CCNC2)CCCC1
InChIKey: OIGHTPDWPMLMGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 226.32, ALogP 2.62, HBA 2, HBD 1, PSA 16.96, QED 0.73