lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1
InChIKey: YEJCDKJIEMIWRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.47, ALogP 4.88, HBA 3, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1ccccc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DCRIIMMZVJPZAH-VPMXTDFASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzepine as radioligand was determined
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: VQGZQBKAHKWBNQ-ZSTXGWIISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]pirenzepine as radioligand was determined
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.51, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: FRGNNZYHLRTEQP-QZNJRLLKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro potency for inhibiting [3H]- dopamine uptake was determined
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 415.48, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO
InChIKey: FQWUNUXAOHTLLG-ASDGIDEWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to recombinant human HDAC6 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 60 mins assessed as inhibition constant (ki,1) by fluorescence based assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 577.68, ALogP 1.39, HBA 6, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): NCCCC[C@H](NC(=O)CN(C(=O)CCc1ccccc1)C1CCCCC1)B(O)O
InChIKey: ANSWPKCJQAZJTJ-FQEVSTJZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was tested in vitro for inhibition of tissue plasminogen activator
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 417.36
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: XTZUPNNVXIMWAR-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 487.52, ALogP 8.67, HBA 1, HBD 1, PSA 36.1, QED 0.24
Compound (SMILES): Cc1sc(C)c2c1CCCc1c[nH]nc1-2
InChIKey: YZKGQHRABFMYLD-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity towards cloned human Dopamine receptor D5 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 218.32, ALogP 3.24, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccc(F)cc4)CC3)[C@@H]1CO2
InChIKey: UCNOTTVNPRSTFW-XSFNXXSESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human cloned NK1 receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 481.57, ALogP 3.68, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): N[C@@H](CCNCc1ccccc1Cl)C(=O)N1CCCCC1
InChIKey: GPQBMFDSSGZUOZ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.84, ALogP 2.16, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: DNVZYSMOLXCOLY-HNNXBMFYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.84, ALogP 2.16, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): CN(CC(=O)N[C@@H](CCCN=C(N)N)B(O)O)C(=O)CCc1ccccc1
InChIKey: KZVJNASRNCDNTJ-AWEZNQCLSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was tested in vitro for inhibition of tissue plasminogen activator
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 377.25
Compound (SMILES): CN(CC(=O)N[C@@H](CCC/N=C\N)B(O)O)C(=O)CCc1ccccc1
InChIKey: BNQKKJULGXDFIQ-HNNXBMFYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was tested in vitro for inhibition of tissue plasminogen activator
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 362.24
Compound (SMILES): NCCCC[C@H](NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O
InChIKey: FVEMXCSGNPVPIT-QFIPXVFZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was tested in vitro for inhibition of tissue plasminogen activator
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 439.37
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1
InChIKey: RIUCWNRPWWTWOU-HNNXBMFYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was tested in vitro for inhibition of tissue plasminogen activator
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 349.24
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to recombinant human ERalpha by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): CCN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: YQUCNOUQEZHVSC-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/Victoria/3/75 (N2) sialidases.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.33, ALogP -0.95, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: LZPZPHGJDAGEJZ-AKAIJSEGSA-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 390.36, ALogP -2.43, HBA 12, HBD 5, PSA 186.46, QED 0.32
Compound (SMILES): Clc1cc2cccnc2c2ncccc12
InChIKey: XDUUQOQFSWSZSM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 214.66, ALogP 3.44, HBA 2, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: NIDXIPGDCIYKEC-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B sialidase (neuraminidase)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.49, ALogP -0.02, HBA 5, HBD 4, PSA 160.34, QED 0.32
Compound (SMILES): Cc1ccnc(-c2cc(C)ccn2)c1
InChIKey: NBPGPQJFYXNFKN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): NCCCC[C@H](NC(=O)CN(C(=O)CCc1ccccc1)C1CC1)B(O)O
InChIKey: QFBJYRZRHFZHEL-KRWDZBQOSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was tested in vitro for inhibition of tissue plasminogen activator
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 375.28
Compound (SMILES): CC(C)N(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1
InChIKey: MBPIOWHYJVTSDB-KRWDZBQOSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was tested in vitro for inhibition of tissue plasminogen activator
Measurement: Ki = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.29
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: AHJRSKVOELIMOX-RVXWVPLUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against high affinity component of adenosine A1 receptors from rat brain membranes using [3H]DPCPX
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 347.38, ALogP -0.44, HBA 9, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1
InChIKey: FYNBULMHFONNTQ-RUZDIDTESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 527.61, ALogP 3.39, HBA 5, HBD 5, PSA 168.23, QED 0.17
Compound (SMILES): Cc1ccnc2c1ccc1cccnc12
InChIKey: NAZZKEZTSOOCSZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
InChIKey: GWLZMBFVBYHGBD-ZVAWYAOSSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Bos taurus
UniProt: Q27971
Assay: Tested for inhibitory activity on bovine calpain 2 from heart
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.51, ALogP 2.75, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1CCC)C(C)(C)CCC2(C)C
InChIKey: LUWIOOCFGZAPTC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Effective concentration against retinoid receptor isoform (RXR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.54, ALogP 6.75, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: YDCGVASFVACWKF-NRFANRHFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 443.91, ALogP 3.28, HBA 3, HBD 3, PSA 85.43, QED 0.57
Compound (SMILES): CCCCN(CCCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: RFONMZKOXSGBKR-NWANDNLSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A sialidase (neuraminidase)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.44, ALogP 0.61, HBA 5, HBD 3, PSA 121.96, QED 0.56
Compound (SMILES): CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PNRWOFORTRJIMC-HMTLIYDFSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Bos taurus
UniProt: Q27971
Assay: Tested for inhibitory activity on bovine calpain 2 from heart
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.56, ALogP 3.19, HBA 4, HBD 3, PSA 96.53, QED 0.5
Compound (SMILES): COC(=O)C1C(c2ccc(Br)cc2)CC2CCC1N2C
InChIKey: HNVGNUVAMRLMSG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 338.25, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: YYVPOIBILWMYMW-KRWDZBQOSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Bos taurus
UniProt: Q27971
Assay: Tested for inhibitory activity on bovine calpain II from heart
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 377.49, ALogP 2.36, HBA 4, HBD 3, PSA 96.53, QED 0.52
Compound (SMILES): NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: OBZJZDHRXBKKTJ-JTFADIMSSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin) using chicken nucleosome as substrate in presence of [3H]SAM incubated for 1 hr by TopCount method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 309.28, ALogP -2.28, HBA 9, HBD 5, PSA 169.74, QED 0.42
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc(F)c(N2CCOCC2)c1
InChIKey: GJTBBHPPJLHWKQ-ULYATVDSSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Effective concentration against Potassium voltage gated channel, KQT-like subfamily, member 2 expressed in SH-SY5Y human neuroblastoma cells
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 372.42, ALogP 3.69, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CN(C)CC(c1ccccc1Cl)C1(O)CCCCC1
InChIKey: OVSAXOVRTVDPOU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): C=C1CCC(C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)N(O)C=O)CC1
InChIKey: GZISYEQJJGPWOA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of matrix metalloprotease-17
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.61, ALogP 4.86, HBA 6, HBD 1, PSA 96.8, QED 0.2
Compound (SMILES): Nc1ccc2ncccc2c1
InChIKey: RJSRSRITMWVIQT-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): COc1cc(Oc2ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)NO)cc2)cc(OC)c1OC
InChIKey: DCDJWNFOPNVBIM-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required to inhibit the release of tumor necrosis factor -alpha (TNF-alpha) in THP-1 cellular assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 512.61, ALogP 2.89, HBA 9, HBD 2, PSA 123.63, QED 0.41
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(Cl)cc2)C(=O)N1
InChIKey: NMAKKNGSMZZSBP-SGNDLWITSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin) by cell based assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.04, ALogP 3.44, HBA 5, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc(Br)c2-c2ccc(F)cc2)cc1
InChIKey: FJVLFULBBXMDBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(OC)c(OC)c(OC)c2)C(=O)N1
InChIKey: XSFCSVRJCFLQJI-SGNDLWITSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin) by cell based assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 571.67, ALogP 2.81, HBA 8, HBD 4, PSA 144.45, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCSCC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: KQXZHGMAVQYCLA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of matrix metalloprotease-17
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 512.65, ALogP 4.57, HBA 7, HBD 1, PSA 96.8, QED 0.19
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1
InChIKey: IXAIGCQWYVKFMN-SGNDLWITSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin) by cell based assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 617.59, ALogP 4.82, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC4(CC3)OCCO4)N(O)C=O)cc2)c2ccccc2n1
InChIKey: IDKUTWZTCGVYET-UHFFFAOYSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of matrix metalloprotease-17
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 540.64, ALogP 4.05, HBA 8, HBD 1, PSA 115.26, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: HAKDXLDJTCFTIE-HFTWOUSFSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of matrix metalloprotease-17
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 511.6, ALogP 4.13, HBA 8, HBD 2, PSA 129.39, QED 0.19
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: ODPDWLUYVWCNHO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of matrix metalloprotease-17
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 551.71, ALogP 4.79, HBA 7, HBD 1, PSA 100.04, QED 0.16
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: YFYQFPIGOKJLFD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of matrix metalloprotease-17
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 510.61, ALogP 4.26, HBA 7, HBD 1, PSA 113.87, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC4(CC3)OCCO4)N(O)C=O)cc2)c2ccccc2n1
InChIKey: KBRVEWFSDCONMH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of matrix metalloprotease-17
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 554.67, ALogP 4.44, HBA 8, HBD 1, PSA 115.26, QED 0.22
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: QBIHWFSRXVWUDN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of matrix metalloprotease-17
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 496.59, ALogP 3.87, HBA 7, HBD 1, PSA 113.87, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: BVQJLICESKJIJB-IADYIPOJSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of matrix metalloprotease-17
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 525.63, ALogP 4.52, HBA 8, HBD 2, PSA 129.39, QED 0.17
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: VDOSRWCTGZRCFD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of matrix metalloprotease-17
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 508.6, ALogP 4.18, HBA 7, HBD 1, PSA 113.87, QED 0.2
Compound (SMILES): CCN(CC)CCNc1ccnc2cc(Cl)ccc12
InChIKey: OJGAAQMNLKYWSQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.8, ALogP 3.64, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: CDDCBQKBUFNWAE-NTBLAEGASA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of matrix metalloprotease-17
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 523.61, ALogP 4.44, HBA 8, HBD 2, PSA 129.39, QED 0.14
Compound (SMILES): COCCOc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1
InChIKey: SMNQMEVQCDUWFV-CEUYOYMZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin) by cell based assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 632.75, ALogP 4.95, HBA 8, HBD 3, PSA 132.42, QED 0.11
Compound (SMILES): O=C(c1ccccc1)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(Br)cc(Br)c2)C(=O)N1
InChIKey: IGKZHEJCICMYIH-ULNSLHSMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 686.44, ALogP 6.45, HBA 5, HBD 3, PSA 104.73, QED 0.15
Compound (SMILES): COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1
InChIKey: NUWGCPAPIJNAPL-AYQJTBPPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required to inhibit the release of tumor necrosis factor -alpha (TNF-alpha) in THP-1 cellular assay.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 588.7, ALogP 4.94, HBA 7, HBD 3, PSA 123.19, QED 0.18
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Binding affinity to recombinant human CNT2 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by scintillation counting analysis
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 244.2, ALogP -2.85, HBA 7, HBD 4, PSA 124.78, QED 0.44
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: MHNSOBBJZCWUGS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1OC
InChIKey: HKZHDTJNCBXYPY-ULNSLHSMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin) by cell based assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 618.73, ALogP 4.95, HBA 8, HBD 3, PSA 132.42, QED 0.17
Compound (SMILES): Cc1ccc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1
InChIKey: GIGQELYOVAVUIF-NGDRWEMDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin) by cell based assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 542.68, ALogP 5.23, HBA 5, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cccc3ccccc23)C(=O)N1
InChIKey: KAJAADJOOYZIPJ-PKTNWEFCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin) by cell based assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 531.65, ALogP 3.94, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: AYWKRESAZCSENH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ9
Assay: Inhibition of matrix metalloprotease-17
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 553.73, ALogP 4.87, HBA 7, HBD 1, PSA 100.04, QED 0.19
Compound (SMILES): CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChIKey: KYYIDSXMWOZKMP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 12112.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 263.38, ALogP 2.73, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CN(C)CC(c1ccc(Cl)cc1)C1(O)CCCCC1
InChIKey: HQVQWOHDTVRIMI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HT uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN(C)CC(c1cccc(Cl)c1)C1(O)CCCCC1
InChIKey: ZUFCXVFSSJFSOT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1cccc(C(CN(C)C)C2(O)CCCCC2)c1
InChIKey: XLJMMCKWKGQCNY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CS(=O)(=O)NO
InChIKey: YKSVNSKYIUPAKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 111.12, ALogP -1.08, HBA 3, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): CN(C)CC(c1cccc(C(F)(F)F)c1)C1(O)CCCCC1
InChIKey: YUTGLCAFRPAGFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HT uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 315.38, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O
InChIKey: VMMKGHQPQIEGSQ-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P22939
Assay: Inhibition of Escherichia coli FPPS
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.15, ALogP -0.12, HBA 5, HBD 5, PSA 152.59, QED 0.49
Compound (SMILES): O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1
InChIKey: YEJCDKJIEMIWRQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.47, ALogP 4.88, HBA 3, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: FRGNNZYHLRTEQP-QZNJRLLKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: Ki = 6.87 nM (pChEMBL 8.15999984741211)
Descriptors: MW 415.48, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO
InChIKey: FQWUNUXAOHTLLG-ASDGIDEWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to recombinant human HDAC6 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 60 mins assessed as inhibition constant by fluorescence based assay
Measurement: Ki ~ 1.2 nM (pChEMBL 8.920999526977539)
Descriptors: MW 577.68, ALogP 1.39, HBA 6, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: XTZUPNNVXIMWAR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 487.52, ALogP 8.67, HBA 1, HBD 1, PSA 36.1, QED 0.24
Compound (SMILES): Cc1sc(C)c2c1CCCc1c[nH]nc1-2
InChIKey: YZKGQHRABFMYLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1A receptor was determined
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 218.32, ALogP 3.24, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccc(F)cc4)CC3)[C@@H]1CO2
InChIKey: UCNOTTVNPRSTFW-XSFNXXSESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human cloned alpha-1A receptor
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 481.57, ALogP 3.68, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): N[C@@H](CCNCc1ccccc1Cl)C(=O)N1CCCCC1
InChIKey: GPQBMFDSSGZUOZ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant His-tagged DPP4 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.84, ALogP 2.16, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: DNVZYSMOLXCOLY-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Bos taurus
UniProt: E1BI31
Assay: Inhibition of bovine DPP9
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 309.84, ALogP 2.16, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding to recombinant human ERbeta by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): CCN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: YQUCNOUQEZHVSC-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/PR/8/34 (N1) sialidases.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 299.33, ALogP -0.95, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: LZPZPHGJDAGEJZ-AKAIJSEGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 390.36, ALogP -2.43, HBA 12, HBD 5, PSA 186.46, QED 0.32
Compound (SMILES): Clc1cc2cccnc2c2ncccc12
InChIKey: XDUUQOQFSWSZSM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-CCL3 from human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr after 3 hrs
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 214.66, ALogP 3.44, HBA 2, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): Cc1ccnc(-c2cc(C)ccn2)c1
InChIKey: NBPGPQJFYXNFKN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: AHJRSKVOELIMOX-RVXWVPLUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against low affinity component of adenosine A1 receptors from rat brain membranes using [3H]-DPCPX
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 347.38, ALogP -0.44, HBA 9, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): Cc1ccnc2c1ccc1cccnc12
InChIKey: NAZZKEZTSOOCSZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1CCC)C(C)(C)CCC2(C)C
InChIKey: LUWIOOCFGZAPTC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective concentration against retinoid receptor isoform (RXR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.54, ALogP 6.75, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C
InChIKey: NPAXPTHCUCUHPT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 236.32, ALogP 4.02, HBA 2, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): COC(=O)C1C(c2ccc(Br)cc2)CC2CCC1N2C
InChIKey: HNVGNUVAMRLMSG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 338.25, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: OBZJZDHRXBKKTJ-JTFADIMSSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 309.28, ALogP -2.28, HBA 9, HBD 5, PSA 169.74, QED 0.42
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): Nc1ccc2ncccc2c1
InChIKey: RJSRSRITMWVIQT-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 = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: ODPDWLUYVWCNHO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.71, ALogP 4.79, HBA 7, HBD 1, PSA 100.04, QED 0.16
Compound (SMILES): CCN(CC)CCNc1ccnc2cc(Cl)ccc12
InChIKey: OJGAAQMNLKYWSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.8, ALogP 3.64, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): O=C(c1ccccc1)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(Br)cc(Br)c2)C(=O)N1
InChIKey: IGKZHEJCICMYIH-ULNSLHSMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin) by cell based assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 686.44, ALogP 6.45, HBA 5, HBD 3, PSA 104.73, QED 0.15
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Binding affinity to recombinant human CNT2 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by scintillation counting analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 244.2, ALogP -2.85, HBA 7, HBD 4, PSA 124.78, QED 0.44
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: MHNSOBBJZCWUGS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat brain membrane
Measurement: Ki = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChIKey: KYYIDSXMWOZKMP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 263.38, ALogP 2.73, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CN(C)CC(c1ccc(Cl)cc1)C1(O)CCCCC1
InChIKey: HQVQWOHDTVRIMI-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at rat brain norepinephrine transporter
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN(C)CC(c1cccc(Cl)c1)C1(O)CCCCC1
InChIKey: ZUFCXVFSSJFSOT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1cccc(C(CN(C)C)C2(O)CCCCC2)c1
InChIKey: XLJMMCKWKGQCNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CS(=O)(=O)NO
InChIKey: YKSVNSKYIUPAKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 111.12, ALogP -1.08, HBA 3, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): CN(C)CC(c1cccc(C(F)(F)F)c1)C1(O)CCCCC1
InChIKey: YUTGLCAFRPAGFA-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at rat brain norepinephrine transporter
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 315.38, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O
InChIKey: VMMKGHQPQIEGSQ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS after 10 mins using [14C]IPP as substrate by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 322.15, ALogP -0.12, HBA 5, HBD 5, PSA 152.59, QED 0.49
Compound (SMILES): O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1
InChIKey: YEJCDKJIEMIWRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.47, ALogP 4.88, HBA 3, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: XTZUPNNVXIMWAR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity by measuring its ability to displace [3H]L-365260 from cholecystokinin receptor in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.52, ALogP 8.67, HBA 1, HBD 1, PSA 36.1, QED 0.24
Compound (SMILES): Cc1sc(C)c2c1CCCc1c[nH]nc1-2
InChIKey: YZKGQHRABFMYLD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonistic activity against human Dopamine receptor D4.2 using [35S]GTP-gamma-S binding assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 218.32, ALogP 3.24, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccc(F)cc4)CC3)[C@@H]1CO2
InChIKey: UCNOTTVNPRSTFW-XSFNXXSESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rawolscine from human cloned adrenergic alpha2A receptor transfected in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.57, ALogP 3.68, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: DNVZYSMOLXCOLY-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 309.84, ALogP 2.16, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): CCN(CC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: YQUCNOUQEZHVSC-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/USSR/90/77 (N1) sialidases.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 299.33, ALogP -0.95, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: LZPZPHGJDAGEJZ-AKAIJSEGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.36, ALogP -2.43, HBA 12, HBD 5, PSA 186.46, QED 0.32
Compound (SMILES): Clc1cc2cccnc2c2ncccc12
InChIKey: XDUUQOQFSWSZSM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 214.66, ALogP 3.44, HBA 2, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): Cc1ccnc(-c2cc(C)ccn2)c1
InChIKey: NBPGPQJFYXNFKN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: AHJRSKVOELIMOX-RVXWVPLUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptors from rat brain membranes using [3H]CCPA
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.38, ALogP -0.44, HBA 9, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): Cc1ccnc2c1ccc1cccnc12
InChIKey: NAZZKEZTSOOCSZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51