lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12N[C@@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-HOTGVXAUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QQBRBPSSMDPLLA-GECFALDLSA-N
Target: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Competitive inhibition of recombinant human mesotrypsin using Z-GPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1513.81
Compound (SMILES): CN1CCN(CCOc2cccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc34)c2)CC1
InChIKey: MMVHNEPFDQHBTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 452.56, ALogP 4.47, HBA 6, HBD 2, PSA 80.21, QED 0.43
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: SOUYYRXENUITFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.32, ALogP 1.06, HBA 6, HBD 3, PSA 114.18, QED 0.58
Compound (SMILES): CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIKey: HCPQFFJXXAUWBN-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TP receptor by FLIPR method
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.86, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1
InChIKey: RDFCSSHDJSZMTQ-ZDUSSCGKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.85, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.53
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIKey: GPXKVULNYYNGDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.32, ALogP 0.77, HBA 7, HBD 4, PSA 134.41, QED 0.49
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccccc3F)c2)c(=O)c1=O)c1ccccc1
InChIKey: QORWVTRTDZBDNT-CQSZACIVSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.41, ALogP 4.4, HBA 5, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: ROPHIKMBWGQPQO-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human recombinant EP1 receptor expressed in CHO cells assessed as luciferase activity by Schild assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2Cl)n1.[Na+]
InChIKey: ULMVHDYUXBTTIU-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using PPR substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccco3)c2)c(=O)c1=O)c1ccccc1
InChIKey: WSGJNLVHAHAWQS-CYBMUJFWSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 359.39, ALogP 3.85, HBA 6, HBD 2, PSA 84.23, QED 0.51
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccsc3)c2)c(=O)c1=O)c1ccccc1
InChIKey: IHKOUBVQGUHCQJ-CYBMUJFWSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 375.45, ALogP 4.32, HBA 6, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIKey: AVIRMQMUBGNCKS-GQCTYLIASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.32, ALogP 2.49, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-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 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O
InChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1
InChIKey: NXJCRELRQHZBQA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 206.2, ALogP 1.81, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: LTGPAFCQBMWTBC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.59, ALogP 4.78, HBA 6, HBD 2, PSA 80.21, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1C2CCC1CC(O)(c1ccccc1)C2
InChIKey: LOSJNRBXNQTUNT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PDSP Secondary Binding target: OPRM1 - 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 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 397.56, ALogP 5.91, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: DQQIKKSUASWOMX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4c
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.07, HBA 6, HBD 2, PSA 96.13, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncccn3)nc12
InChIKey: BJVCVIRGZHSCSW-QWHCGFSZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4c
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 2.77, HBA 6, HBD 3, PSA 112.24, QED 0.64
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncc(C(=O)O)c(C(F)(F)F)n3)nc12
InChIKey: UJQKNBFBUSXTSO-CMPLNLGQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4c
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.46, ALogP 3.49, HBA 7, HBD 4, PSA 149.54, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: RXMUPNVSYKGKMY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of human NHE-1
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 257.68, ALogP -0.6, HBA 6, HBD 4, PSA 134.01, QED 0.41
Compound (SMILES): NC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XXHBZSGXGMJSEC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 465.42, ALogP 6.13, HBA 2, HBD 1, PSA 46.33, QED 0.49
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: ILNSWVUXAPSPEH-PVAVHDDUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.38, ALogP 3.04, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): c1ccc(C[C@@H](c2ccccc2)N2CCCCC2)cc1
InChIKey: JQWJJJYHVHNXJH-IBGZPJMESA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.4, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C[C@]12N[C@@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-HOTGVXAUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): c1ccc(C2Cc3nccn3C2)cc1
InChIKey: SQVDOAJVRQASHO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP 2.22, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QQBRBPSSMDPLLA-GECFALDLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human cationic trypsin using Boc-VPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 1513.81
Compound (SMILES): CN1CCN(CCOc2cccc(-c3cncc(C#N)c3Nc3cccc4[nH]ccc34)c2)CC1
InChIKey: MMVHNEPFDQHBTM-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.56, ALogP 4.47, HBA 6, HBD 2, PSA 80.21, QED 0.43
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: SOUYYRXENUITFU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.32, ALogP 1.06, HBA 6, HBD 3, PSA 114.18, QED 0.58
Compound (SMILES): CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIKey: HCPQFFJXXAUWBN-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Activity at EP3 receptor by FLIPR method
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.86, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1
InChIKey: RDFCSSHDJSZMTQ-ZDUSSCGKSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.85, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.53
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIKey: GPXKVULNYYNGDP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.32, ALogP 0.77, HBA 7, HBD 4, PSA 134.41, QED 0.49
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccccc3F)c2)c(=O)c1=O)c1ccccc1
InChIKey: QORWVTRTDZBDNT-CQSZACIVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.41, ALogP 4.4, HBA 5, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: ROPHIKMBWGQPQO-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of EP2 receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccco3)c2)c(=O)c1=O)c1ccccc1
InChIKey: WSGJNLVHAHAWQS-CYBMUJFWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.39, ALogP 3.85, HBA 6, HBD 2, PSA 84.23, QED 0.51
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccsc3)c2)c(=O)c1=O)c1ccccc1
InChIKey: IHKOUBVQGUHCQJ-CYBMUJFWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.45, ALogP 4.32, HBA 6, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIKey: AVIRMQMUBGNCKS-GQCTYLIASA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5787 nM (pChEMBL 5.239999771118164)
Descriptors: MW 290.32, ALogP 2.49, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O
InChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1
InChIKey: NXJCRELRQHZBQA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 206.2, ALogP 1.81, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-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 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: LTGPAFCQBMWTBC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.59, ALogP 4.78, HBA 6, HBD 2, PSA 80.21, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1C2CCC1CC(O)(c1ccccc1)C2
InChIKey: LOSJNRBXNQTUNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 6769 nM (pChEMBL 5.170000076293945)
Descriptors: MW 397.56, ALogP 5.91, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: DQQIKKSUASWOMX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4d
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.07, HBA 6, HBD 2, PSA 96.13, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncccn3)nc12
InChIKey: BJVCVIRGZHSCSW-QWHCGFSZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4d
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 2.77, HBA 6, HBD 3, PSA 112.24, QED 0.64
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncc(C(=O)O)c(C(F)(F)F)n3)nc12
InChIKey: UJQKNBFBUSXTSO-CMPLNLGQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4d
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.46, ALogP 3.49, HBA 7, HBD 4, PSA 149.54, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: RXMUPNVSYKGKMY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.68, ALogP -0.6, HBA 6, HBD 4, PSA 134.01, QED 0.41
Compound (SMILES): NC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XXHBZSGXGMJSEC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2326 nM (pChEMBL 5.630000114440918)
Descriptors: MW 465.42, ALogP 6.13, HBA 2, HBD 1, PSA 46.33, QED 0.49
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: ILNSWVUXAPSPEH-PVAVHDDUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Non-competitive inhibition of rat alpha3beta4 nAChR expressed in KX cells assessed as reduction in current by whole-cell patch clamp assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 257.38, ALogP 3.04, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): c1ccc(C[C@@H](c2ccccc2)N2CCCCC2)cc1
InChIKey: JQWJJJYHVHNXJH-IBGZPJMESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.4, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1ccc(C2CCc3nc[nH]c3C2)cc1
InChIKey: FNAMNTIDTBOHMV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.27, ALogP 2.68, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): C[C@]12N[C@@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-HOTGVXAUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): c1ccc(C2Cc3nccn3C2)cc1
InChIKey: SQVDOAJVRQASHO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 184.24, ALogP 2.22, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QQBRBPSSMDPLLA-GECFALDLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1513.81
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: SOUYYRXENUITFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.32, ALogP 1.06, HBA 6, HBD 3, PSA 114.18, QED 0.58
Compound (SMILES): CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIKey: HCPQFFJXXAUWBN-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.86, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1
InChIKey: RDFCSSHDJSZMTQ-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.85, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.53
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-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 = 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): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIKey: GPXKVULNYYNGDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.32, ALogP 0.77, HBA 7, HBD 4, PSA 134.41, QED 0.49
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccccc3F)c2)c(=O)c1=O)c1ccccc1
InChIKey: QORWVTRTDZBDNT-CQSZACIVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.41, ALogP 4.4, HBA 5, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: ROPHIKMBWGQPQO-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccco3)c2)c(=O)c1=O)c1ccccc1
InChIKey: WSGJNLVHAHAWQS-CYBMUJFWSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.39, ALogP 3.85, HBA 6, HBD 2, PSA 84.23, QED 0.51
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccsc3)c2)c(=O)c1=O)c1ccccc1
InChIKey: IHKOUBVQGUHCQJ-CYBMUJFWSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.45, ALogP 4.32, HBA 6, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIKey: AVIRMQMUBGNCKS-GQCTYLIASA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5787 nM (pChEMBL 5.239999771118164)
Descriptors: MW 290.32, ALogP 2.49, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O
InChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1
InChIKey: NXJCRELRQHZBQA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 206.2, ALogP 1.81, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: DQQIKKSUASWOMX-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.07, HBA 6, HBD 2, PSA 96.13, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncccn3)nc12
InChIKey: BJVCVIRGZHSCSW-QWHCGFSZSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 2.77, HBA 6, HBD 3, PSA 112.24, QED 0.64
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncc(C(=O)O)c(C(F)(F)F)n3)nc12
InChIKey: UJQKNBFBUSXTSO-CMPLNLGQSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7a
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.46, ALogP 3.49, HBA 7, HBD 4, PSA 149.54, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human adrenergic alpha1A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: RXMUPNVSYKGKMY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 257.68, ALogP -0.6, HBA 6, HBD 4, PSA 134.01, QED 0.41
Compound (SMILES): C[C@]12N[C@@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-HOTGVXAUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: UXOWGYHJODZGMF-QORCZRPOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QQBRBPSSMDPLLA-GECFALDLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1513.81
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: SOUYYRXENUITFU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 322.32, ALogP 1.06, HBA 6, HBD 3, PSA 114.18, QED 0.58
Compound (SMILES): CC(C)COc1ccc(Cl)cc1-c1ccccc1-c1cccc(C(=O)[O-])n1.[Na+]
InChIKey: HCPQFFJXXAUWBN-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 381.86, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.59
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(O)c1
InChIKey: GPXKVULNYYNGDP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 338.32, ALogP 0.77, HBA 7, HBD 4, PSA 134.41, QED 0.49
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccccc3F)c2)c(=O)c1=O)c1ccccc1
InChIKey: QORWVTRTDZBDNT-CQSZACIVSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.41, ALogP 4.4, HBA 5, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
InChIKey: ROPHIKMBWGQPQO-UHFFFAOYSA-M
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Inhibition of FP receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.24, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccco3)c2)c(=O)c1=O)c1ccccc1
InChIKey: WSGJNLVHAHAWQS-CYBMUJFWSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.39, ALogP 3.85, HBA 6, HBD 2, PSA 84.23, QED 0.51
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(-c3ccsc3)c2)c(=O)c1=O)c1ccccc1
InChIKey: IHKOUBVQGUHCQJ-CYBMUJFWSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.45, ALogP 4.32, HBA 6, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIKey: AVIRMQMUBGNCKS-GQCTYLIASA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 21169 nM (pChEMBL 4.670000076293945)
Descriptors: MW 290.32, ALogP 2.49, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC1(C)C[C@H]2C=C(C=O)[C@]3(C=O)C[C@]3(C)[C@H]2C1
InChIKey: PJAAESPGJOSQGZ-DZGBDDFRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.32, ALogP 2.77, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O
InChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1
InChIKey: NXJCRELRQHZBQA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 206.2, ALogP 1.81, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: DQQIKKSUASWOMX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.07, HBA 6, HBD 2, PSA 96.13, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncccn3)nc12
InChIKey: BJVCVIRGZHSCSW-QWHCGFSZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.46, ALogP 2.77, HBA 6, HBD 3, PSA 112.24, QED 0.64