lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3)cc2C1
InChIKey: JYFFQMUEOPGGBU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 316.43, ALogP 2.54, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3F)cc2C1
InChIKey: IYSOHQIRVSYPNJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1
InChIKey: CEMSMUYIQPCAOH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)c(C)n1
InChIKey: SAJCBJSFCCCGCI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.48, ALogP 3.16, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cncc(C#N)c3)cc2C1
InChIKey: KGEABTFMCTZXTF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.42, HBA 4, HBD 1, PSA 82.85, QED 0.93
Compound (SMILES): Cc1ccncc1-c1ccc2c(c1)CC(NS(=O)(=O)C(C)C)C2
InChIKey: SZKJWXCCFDRJTF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)cn1
InChIKey: OCJKHBCJMIOPJS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): NC(=O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1
InChIKey: YPYYPOYQUMYMKR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at Sprague-Dawley rat dorsal root ganglion TRPV1 assessed as inhibition of pH-induced receptor activation
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 479.34, ALogP 4.36, HBA 7, HBD 2, PSA 119.57, QED 0.42
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1
InChIKey: KHKSGOZKLITAPF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: NMTSYEXYLBWACN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 245.23, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)cn1
InChIKey: OCJKHBCJMIOPJS-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(F)cn3)cc2C1
InChIKey: QJVMDGUSBHUPRY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)nc1
InChIKey: LYPZADYPKMLUQI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1cccnc1-c1ccc2c(c1)CC(NS(=O)(=O)C(C)C)C2
InChIKey: FLTNOXKYIPZZCF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(Cl)cn3)cc2C1
InChIKey: IYPRGGZMVDCNQR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.87, ALogP 3.2, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)cn3)cc2C1
InChIKey: QJVMDGUSBHUPRY-INIZCTEOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C)c2)cc1
InChIKey: DOEUHYAIQRIZIY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 16062 nM (pChEMBL 4.789999961853027)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C)cc2)c1
InChIKey: BIJLHGLTLCKSIT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIKey: KCFYEAOKVJSACF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.42, ALogP 5.18, HBA 6, HBD 1, PSA 54.7, QED 0.38
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: WTKTVCYHQVVXTP-AWNIVKPZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat recombinant GLuR1 expressed in Xenopus oocytes assessed as inhibition of glutamate-induced current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 494.29, ALogP 4.86, HBA 4, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccccc3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
InChIKey: MVOWNRVJTZXHJN-RIYZIHGNSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat recombinant GLuR1 expressed in Xenopus oocytes assessed as inhibition of glutamate-induced current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 382.42, ALogP 4.56, HBA 4, HBD 1, PSA 72.19, QED 0.56
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(S(F)(F)(F)(F)F)c3)C2)n1C
InChIKey: WHOZDXFLKLSAJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by FLIPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 521.58, ALogP 6.19, HBA 7, HBD 0, PSA 59.98, QED 0.2
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1
InChIKey: QGNQEODJYRGEJX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 161.16, ALogP 0.5, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): CC1OC(CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIKey: ZCJHPTKRISJQTN-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 302.28, ALogP 1.72, HBA 5, HBD 2, PSA 100.9, QED 0.86
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccco3)sc2n1
InChIKey: XTLOKLFSWDKPNP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human recombinant M4 muscarinic acetylcholine receptor assessed as calcium mobilization by FLIPR analysis
Measurement: EC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 301.37, ALogP 3.02, HBA 5, HBD 2, PSA 81.15, QED 0.78
Compound (SMILES): CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
InChIKey: NZLBHDRPUJLHCE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.5, ALogP 4.39, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): O=C(O)Cc1ccc(C(=O)c2cccs2)s1
InChIKey: GXIVCKLEGLOTPH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.32, ALogP 2.67, HBA 4, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 397.44, ALogP 2.77, HBA 8, HBD 1, PSA 104.51, QED 0.5
Compound (SMILES): COc1ccccc1-n1c(CSc2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O
InChIKey: UMMYTDJYDSTEMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 450.91, ALogP 4.01, HBA 8, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: AUNMZFMPIXHYCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotinylated PIP2 as substrate in presence of streptavidin-APC by FRET assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 507.53, ALogP 4.28, HBA 9, HBD 2, PSA 124.74, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2s1
InChIKey: PROYLAOFEKHQGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α, p110δ/p85α from Upstate, and p110γ from Sigma) or expressed as previously described (Knight et al., 2004). IC50 values are measured using either a standard TLC assay for lipid kinase activity (described below) or a high-throughput membrane capture assay. Kinase reactions are performed by preparing a reaction mixture containing kinase, inhibitor (2% DMSO final concentration), buffer (25 mM HEPES, pH 7.4, 10 mM MgCl2), and freshly sonicated phosphatidylinositol (100 μg/ml). Reactions are initiated by the addition of ATP containing 10 μCi of γ-32P-ATP to a final concentration 10 or 100 μM and allowed to proceed for 5 minutes at room temperature. For TLC analysis, reactions are then terminated by the addition of 105 l 1N HCl followed by 160 μl CHCl3:MeOH (1:1). The biphasic mixture is vortexed, briefly centrifuged, and the organic phase is transferred to a new tube using a gel loading pipette tip precoated with CHCl3. This extract is spotted on TLC plates and developed for 3-4 hours in a 65:35 solution of n-propanol:1M acetic acid. The TLC plates are then dried, exposed to a phosphorimager screen (Storm, Amersham), and quantitated. For each compound, kinase activity is measured at 10-12 inhibitor concentrations representing two-fold dilutions from the highest concentration tested (typically, 200 μM). For compounds showing significant activity, IC50 determinations are repeated two to four times, and the reported value is the average of these independent measurements.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 564.68, ALogP 3.99, HBA 11, HBD 2, PSA 130.98, QED 0.32
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(O)c2)c2c(N)ncnc21
InChIKey: HFGDXJQGICLTIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulose paper disk assay using 0.1 mM EAIYAAPFAKKK peptide substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 293.33, ALogP 2.09, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
InChIKey: YREISLCRUMOYAY-IIPCNOPRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.41, ALogP 1.53, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccccc1N)C2
InChIKey: KZFDKINRISJFCO-APZTZJSISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 322.45, ALogP 4, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[PH](O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: VZXIHMMJDSBIEQ-LHSKIUOISA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from rat recombinant IP3R1 N-terminal residue (1-604) D34K mutant expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 954.33, ALogP -7.31, HBA 21, HBD 19, PSA 544.23, QED 0.04
Compound (SMILES): CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
InChIKey: XLMALTXPSGQGBX-GCJKJVERSA-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 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21
InChIKey: RZRDQZQPTISYKY-JWXFUTCRSA-N
Target: Alpha-1,2-mannosidase, putative (BT_3130) (SINGLE PROTEIN), Bacteroides thetaiotaomicron
UniProt: Q8A325
Assay: Inhibition of Bacteroides thetaiotaomicron GH92 alpha-mannosidase 3130 assessed as reduction of mannose release using 4NP-mannopyranoside substrate
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 200.19, ALogP -1.81, HBA 6, HBD 4, PSA 98.74, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21
InChIKey: ADKWVGPRAQKVKB-MQYQWHSLSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A N461A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 7281 nM (pChEMBL 5.139999866485596)
Descriptors: MW 305.33, ALogP -0.2, HBA 7, HBD 5, PSA 110.77, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1)NO
InChIKey: KGDMFBRXTHKRPA-GRCJMCHGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 357.32, ALogP 1.09, HBA 7, HBD 6, PSA 151.48, QED 0.15
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1C(=O)Cc1ccccc1
InChIKey: YYAOCLJWLGXHIZ-CSKARUKUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 284.31, ALogP 1.97, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): OC[C@H]1N/C(=N/O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VBXHGXTYZGYTQG-SQOUGZDYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu as substrate at pH 5.2 after 30 mins by fluorometry based Lineweaver-Burk plot analysis
Measurement: Ki = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 192.17, ALogP -3.18, HBA 6, HBD 6, PSA 125.54, QED 0.19
Compound (SMILES): CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1
InChIKey: YALNUENQHAQXEA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 421.5, ALogP 4.55, HBA 5, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): CC(C)NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1
InChIKey: ISZNZKHCRKXXAU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 29739.9 nM (pChEMBL 4.53000020980835)
Descriptors: MW 288.18, ALogP 2.86, HBA 2, HBD 5, PSA 83.79, QED 0.43
Compound (SMILES): C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: SIGSPDASOTUPFS-XUDSTZEESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 310.44, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: PPAIMZHKIXDJRN-FMDGEEDCSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 248.3, ALogP -1.49, HBA 7, HBD 4, PSA 94.31, QED 0.48
Compound (SMILES): O=C(O)c1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: BQKXFNQLZLSSEP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): N#Cc1ccsc1NC(=O)c1ccccn1
InChIKey: XNEHUAKGYXQSBF-UHFFFAOYSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.26, ALogP 2.27, HBA 4, HBD 1, PSA 65.78, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OC)c2)cc1
InChIKey: JVSYKMQEVJDAIF-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)c2ccco2)c1
InChIKey: ARJHLCDDEHJQRC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 217.22, ALogP 2.54, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChIKey: QHJITBHWXMRQAX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C1NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1
InChIKey: SKRVRVSQHUZLBW-FPLPWBNLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 246.25, ALogP 1.33, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PVNAJCHBKOKIIB-KKYBWPPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1267.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PVNAJCHBKOKIIB-BHXQQXLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1267.43
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DKZNWZVQLFXZER-YRMIJQASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1477.71
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DKZNWZVQLFXZER-JHOFKJSISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1477.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N(C)C
InChIKey: MDTMCHLPEWCDEO-SFTDATJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 396.49, ALogP 2.52, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C/C=C/CF
InChIKey: XZWRXMFAFBSAJC-OWANBTPYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.43, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C
InChIKey: AULLUGALUBVBDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Activity at methyl transferase activity G9a by enzyme coupled S-adenocylehomocystein detection assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 515.7, ALogP 2.24, HBA 10, HBD 1, PSA 78.46, QED 0.45
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
InChIKey: PRMWGUBFXWROHD-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Blockade of whole cell current in GluA3i-G (unknown origin) transfected in HEK293 cells measured at -60 mV in presence of glutamate by whole cell patch clamp assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 349.39, ALogP 4.44, HBA 4, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: XJBQSGXAJXTXAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 545.6, ALogP 6.39, HBA 7, HBD 3, PSA 126.82, QED 0.23
Compound (SMILES): Cc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc34)ccnc2[nH]c1=O
InChIKey: GWOFQUMBWYKHFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.63, ALogP 6.7, HBA 7, HBD 3, PSA 126.82, QED 0.22
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)c3ccccc23)cc1
InChIKey: SMWGCUOXWXYZPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 559.63, ALogP 6.7, HBA 7, HBD 3, PSA 126.82, QED 0.22
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)c(C)nc34)c3ccccc23)cc1
InChIKey: YMXZIONZPMRKQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 573.66, ALogP 7.01, HBA 7, HBD 3, PSA 126.82, QED 0.2
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: SZNYUUZOQHNEKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 547.54, ALogP 6.08, HBA 6, HBD 2, PSA 103.35, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3ccccc3)nc2N(C)C1=O
InChIKey: JWXZQEPPXRGVKZ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 532.53, ALogP 6.38, HBA 5, HBD 2, PSA 90.46, QED 0.31
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: RXZBMPWDPOLZGW-XMRMVWPWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 837.06, ALogP 2.21, HBA 17, HBD 5, PSA 216.89, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: LMXOHSDXUQEUSF-YECHIGJVSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of wild-type human full length NNMT expressed in Escherichia coli BL21(DE3) cells assessed as reduction in 1-methyl-nicotinamide formation pre-incubated for 10 mins followed by AdoMet and nicotinamide addition measured after 30 mins by UHP-HILIC/Q-TOF-MS analysis
Measurement: IC50 = 12510 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.39, ALogP -2.06, HBA 11, HBD 6, PSA 208.65, QED 0.31
Compound (SMILES): NCCNCCCNCCN
InChIKey: UWMHHZFHBCYGCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 160.26, ALogP -1.53, HBA 4, HBD 4, PSA 76.1, QED 0.33
Compound (SMILES): CN(C)CCN(C)CCN(C)CCN(C)C
InChIKey: DWFKOMDBEKIATP-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration method
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 230.4, ALogP -0.03, HBA 4, HBD 0, PSA 12.96, QED 0.55
Compound (SMILES): NCCNc1cccc2ccccc12
InChIKey: NULAJYZBOLVQPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 186.26, ALogP 2.21, HBA 2, HBD 2, PSA 38.05, QED 0.77
Compound (SMILES): O=C(NCCCNCCCCNCCCNC(=O)C(F)(F)F)C(F)(F)F
InChIKey: RYJYHDWBXOJJKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration method
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.36, ALogP 1.08, HBA 4, HBD 4, PSA 82.26, QED 0.28
Compound (SMILES): O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)c2ccccc21
InChIKey: QRPKNPKHGNUFGK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 439.88, ALogP 3.82, HBA 6, HBD 2, PSA 105.23, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3)cc2C1
InChIKey: JYFFQMUEOPGGBU-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.43, ALogP 2.54, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3F)cc2C1
InChIKey: IYSOHQIRVSYPNJ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1
InChIKey: CEMSMUYIQPCAOH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)c(C)n1
InChIKey: SAJCBJSFCCCGCI-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 344.48, ALogP 3.16, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3cncc(C#N)c3)cc2C1
InChIKey: KGEABTFMCTZXTF-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 341.44, ALogP 2.42, HBA 4, HBD 1, PSA 82.85, QED 0.93
Compound (SMILES): Cc1ccncc1-c1ccc2c(c1)CC(NS(=O)(=O)C(C)C)C2
InChIKey: SZKJWXCCFDRJTF-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)cn1
InChIKey: OCJKHBCJMIOPJS-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1
InChIKey: QXQSUBKWSHMXDP-INIZCTEOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): NC(=O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1
InChIKey: YPYYPOYQUMYMKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 479.34, ALogP 4.36, HBA 7, HBD 2, PSA 119.57, QED 0.42
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1
InChIKey: KHKSGOZKLITAPF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: NMTSYEXYLBWACN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.23, ALogP 2.32, HBA 4, HBD 1, PSA 68.54, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)cn1
InChIKey: OCJKHBCJMIOPJS-SFHVURJKSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(F)cn3)cc2C1
InChIKey: QJVMDGUSBHUPRY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CC(NS(=O)(=O)C(C)C)C3)nc1
InChIKey: LYPZADYPKMLUQI-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1cccnc1-c1ccc2c(c1)CC(NS(=O)(=O)C(C)C)C2
InChIKey: FLTNOXKYIPZZCF-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.45, ALogP 2.85, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(Cl)cn3)cc2C1
InChIKey: IYPRGGZMVDCNQR-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.87, ALogP 3.2, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)cn3)cc2C1
InChIKey: QJVMDGUSBHUPRY-INIZCTEOSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activation of human GluR2 flip isoform expressed in HEK293 cells assessed as increase of glutamate-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.42, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C)c2)cc1
InChIKey: DOEUHYAIQRIZIY-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C)cc2)c1
InChIKey: BIJLHGLTLCKSIT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIKey: KCFYEAOKVJSACF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 477.42, ALogP 5.18, HBA 6, HBD 1, PSA 54.7, QED 0.38
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(S(F)(F)(F)(F)F)c3)C2)n1C
InChIKey: WHOZDXFLKLSAJU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 521.58, ALogP 6.19, HBA 7, HBD 0, PSA 59.98, QED 0.2
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1
InChIKey: QGNQEODJYRGEJX-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: PubChem BioAssay. Caspase 8 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-05_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 161.16, ALogP 0.5, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): CC1OC(CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIKey: ZCJHPTKRISJQTN-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 302.28, ALogP 1.72, HBA 5, HBD 2, PSA 100.9, QED 0.86
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccco3)sc2n1
InChIKey: XTLOKLFSWDKPNP-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 301.37, ALogP 3.02, HBA 5, HBD 2, PSA 81.15, QED 0.78