lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-IAGOWNOFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc(B(O)O)c1
InChIKey: ZNRGSYUVFVNSAW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Compound was tested for its specificity against AmpC beta-lactamase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 166.93
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: FXGWYXPHUQWSQF-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory concentration of compound was determined against activated protein C (aPC)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.66, ALogP 5.2, HBA 7, HBD 1, PSA 115.2, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: YXSYVMVOVUKREN-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory concentration of compound was determined against activated protein C (aPC)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.51, ALogP 5.99, HBA 4, HBD 2, PSA 72.94, QED 0.33
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
InChIKey: UNRHXEPDKXPRTM-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 1.7, HBA 5, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: DFEVWZOTMIUMOV-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory concentration of compound was determined against activated protein C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.56, ALogP 3.49, HBA 7, HBD 1, PSA 110.6, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: OSHKKYSYOUUOFF-UHFFFAOYSA-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 = 4904 nM (pChEMBL 5.309999942779541)
Descriptors: MW 327.39, ALogP 5.09, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: XWMQCIPHPXPSTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 650.75, ALogP 7.19, HBA 7, HBD 1, PSA 76.34, QED 0.17
Compound (SMILES): COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: QTQAWLPCGQOSGP-KSRBKZBZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant Homo sapiens (human) Hsp90 alpha ATPase activity assessed as inorganic phosphate release by malachite green colorimetric method
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 560.64, ALogP 2.41, HBA 9, HBD 3, PSA 163.48, QED 0.35
Compound (SMILES): CCCSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIKey: RZTHAJGTOALPFX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity as inhibition of cAMP generation after agonist-modulation of Adenosine A3 receptor with 100 nM CI-IB-MECA
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 329.39, ALogP 2.36, HBA 9, HBD 1, PSA 100.06, QED 0.57
Compound (SMILES): COc1ccc(B(O)O)cc1
InChIKey: VOAAEKKFGLPLLU-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Carbonic anhydrase pre-incubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 151.96
Compound (SMILES): CSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIKey: SKDHZLVHBMCDJG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity as inhibition of cAMP generation after agonist-modulation of Adenosine A3 receptor with 100 nM CI-IB-MECA
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 301.34, ALogP 1.58, HBA 9, HBD 1, PSA 100.06, QED 0.56
Compound (SMILES): COC1(c2nccs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21
InChIKey: PHWUGPWQJTXVQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in mouse macrophages.
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44
Compound (SMILES): CC(C)C(=O)c1c(C(C)C)nn2ccccc12
InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 230.31, ALogP 3.3, HBA 3, HBD 0, PSA 34.37, QED 0.76
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C
InChIKey: SEJUQQOPVAUETF-BKBNBNODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1ccccc1NC(=N)Nc1ccccc1C
InChIKey: OPNUROKCUBTKLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of specific binding of [125I]-PIPAG to sigma binding site in Guinea pig brain membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: ASGIQUHBAVIOTI-UHFFFAOYSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-PWWNIICYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O
InChIKey: IRHXGOXEBNJUSN-YOXDLBRISA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: JGPJQFOROWSRRS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.97, ALogP 3.43, HBA 7, HBD 0, PSA 72.61, QED 0.6
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-VUOHQMJNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Ki value determined against Opioid receptor kappa 1 using [3H]U69, 593 at the Kd concentration 0.95 nM
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): O=c1[nH]c(=O)n(C2CCCO2)cc1F
InChIKey: WFWLQNSHRPWKFK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.17, ALogP -0.02, HBA 4, HBD 1, PSA 64.09, QED 0.69
Compound (SMILES): CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1
InChIKey: VNDWQCSOSCCWIP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.34, ALogP 3.99, HBA 2, HBD 2, PSA 61.54, QED 0.48
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIKey: KQNZDYYTLMIZCT-KQPMLPITSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 = 134.26 nM (pChEMBL 6.869999885559082)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: DXDQWWHTNHJMLG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity of compound against plasmin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 4.75, HBA 4, HBD 2, PSA 74.01, QED 0.36
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MMSOCXBFSNEWLT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity of compound against plasmin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.92, ALogP 5.27, HBA 4, HBD 2, PSA 74.01, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccccc1
InChIKey: ZVXCXEJBPDCMRL-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of serine/threonine kinase(PKC-delta)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 367.41, ALogP 4.53, HBA 5, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: SZJRFGYYRZITCZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.47, ALogP 5.15, HBA 5, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): N=C(N)c1ccccc1
InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Tested for the Inhibition of the catalytic activity of bovine trypsin at 25 degree C and pH 7.5.
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 120.16, ALogP 0.97, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: BPLBGHOLXOTWMN-MBNYWOFBSA-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 350.4, ALogP 0.7, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UOEJSOXEHKCNAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl using DAIpYAAPFAKKK phosphopeptide as substrate by MALDI-MS analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: ULUNCQWGUQFHNV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.47, ALogP 4.85, HBA 6, HBD 2, PSA 89.03, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WHNFPRLDDSXQCL-UAZQEYIDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity evaluated at melanocortin 1 receptor (MC1R) of mouse HEK293 cells
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1664.91
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NAUWTFJOPJWYOT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: The inhibition of reuptake against dopamine transporter
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChIKey: XIURVHNZVLADCM-IUODEOHRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: SEGLRXUOVKIQDG-BKMJKUGQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter in rat striatum using [3H]nisoxetine as radioligand
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 419.54, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIKey: PQLXHQMOHUQAKB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human microsomal CYP2C9 expressed in baculovirus infected BTI-TN-5B1-4 cells incubated for 30 mins by luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.58, ALogP 5.68, HBA 4, HBD 0, PSA 58.59, QED 0.15
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.[I-]
InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: inhibitory activity against MIP-1 alpha- induced [Ca2+] response in U937 cells expressing mouse CCR1 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 528.54, ALogP 7.63, HBA 2, HBD 1, PSA 38.33, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: NUNBRHVOPFWRRG-RCEFDBTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human DOR expressed in human U2OS cell membranes assessed as stimulation beta-arrestin recruitment after 60 mins by Pathhunter chemiluminescence assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: ONMGGZXFFLHFSX-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against kallikrein
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 517.01, ALogP 5.55, HBA 5, HBD 2, PSA 107.08, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: XBCIKUZXKQMGHW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity of compound against plasmin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 4.56, HBA 5, HBD 1, PSA 62.52, QED 0.5
Compound (SMILES): N=C(N)S/C=C\C(=O)O
InChIKey: QEYNZJBVNYDZKZ-UPHRSURJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 146.17, ALogP 0.21, HBA 3, HBD 3, PSA 87.17, QED 0.3
Compound (SMILES): CN(CC(=O)O)C(=N)N
InChIKey: CVSVTCORWBXHQV-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.1, HBA 2, HBD 3, PSA 90.41, QED 0.33
Compound (SMILES): OC1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in rat brain membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1
InChIKey: NPBKHEMDWREFJJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 537.64, ALogP 3.39, HBA 6, HBD 4, PSA 160.87, QED 0.24
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl
InChIKey: KRVOJOCLBAAKSJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-Methylspiperone from human dopamine D4 receptor expressed in stable HEK cells incubated for 90 mins by microbeta counting method
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COC1(c2cc(F)cc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1
InChIKey: SLZBEPLWGGRZAY-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of guinea pig leukotriene D4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.45, ALogP 3.91, HBA 5, HBD 0, PSA 49.69, QED 0.66
Compound (SMILES): CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChIKey: QVAYTZAGDQIWMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat fat cell membrane
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 250.3, ALogP 0.72, HBA 6, HBD 0, PSA 61.82, QED 0.8
Compound (SMILES): OB(O)c1ccc(Br)cc1
InChIKey: QBLFZIBJXUQVRF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 200.83
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: MBYIBRUTNFFDFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 270.29, ALogP 0.64, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: XCVGQMUMMDXKCY-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of virion associated RT activity relative to untreated, infected control in cord blood mononuclear cells (CBMC) infected with HIV -1 TC354 strain
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 566.7, ALogP 4.05, HBA 5, HBD 4, PSA 104.47, QED 0.23
Compound (SMILES): CN(C)C(=N)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1
InChIKey: OHAWXGAOPUKZCN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity of compound against plasmin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.43, ALogP 5.46, HBA 4, HBD 2, PSA 74.01, QED 0.23
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: ZSCGTZBZPKJLMG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory concentration of compound was determined against Plasmin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.66, ALogP 5.86, HBA 6, HBD 1, PSA 84.3, QED 0.27
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O
InChIKey: PKNYXWMTHFMHKD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 502.77, ALogP 7.28, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CCCCCCCN(CCc1ccc(SC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: KYQNYMXQHLMADB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.63, ALogP 6.97, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-NWOHMYAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contractions in Guinea pig ileum
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MTGLNKLJXIUNBV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory concentration of compound was determined against Plasmin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.02, ALogP 7.11, HBA 4, HBD 1, PSA 50.16, QED 0.26
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-IAGOWNOFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: FXGWYXPHUQWSQF-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory concentration of compound was determined against Plasmin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.66, ALogP 5.2, HBA 7, HBD 1, PSA 115.2, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: YXSYVMVOVUKREN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory concentration of compound was determined against Plasmin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.51, ALogP 5.99, HBA 4, HBD 2, PSA 72.94, QED 0.33
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
InChIKey: UNRHXEPDKXPRTM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 1.7, HBA 5, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: DFEVWZOTMIUMOV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory concentration of compound was determined against Plasmin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.56, ALogP 3.49, HBA 7, HBD 1, PSA 110.6, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: OSHKKYSYOUUOFF-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16601 nM (pChEMBL 4.78000020980835)
Descriptors: MW 327.39, ALogP 5.09, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: QTQAWLPCGQOSGP-KSRBKZBZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GM-BODIPY from human full length HSP90 alpha expressed in baculovirus-infected Sf9 cells after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 560.64, ALogP 2.41, HBA 9, HBD 3, PSA 163.48, QED 0.35
Compound (SMILES): COC1(c2nccs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21
InChIKey: PHWUGPWQJTXVQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44
Compound (SMILES): CC(C)C(=O)c1c(C(C)C)nn2ccccc12
InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.31, ALogP 3.3, HBA 3, HBD 0, PSA 34.37, QED 0.76
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C
InChIKey: SEJUQQOPVAUETF-BKBNBNODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1ccccc1NC(=N)Nc1ccccc1C
InChIKey: OPNUROKCUBTKLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of specific binding of [3H]3-PPP to sigma binding site in Guinea pig brain membranes
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: ASGIQUHBAVIOTI-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 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-PWWNIICYSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O
InChIKey: IRHXGOXEBNJUSN-YOXDLBRISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: JGPJQFOROWSRRS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.97, ALogP 3.43, HBA 7, HBD 0, PSA 72.61, QED 0.6
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-VUOHQMJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2nM
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): O=c1[nH]c(=O)n(C2CCCO2)cc1F
InChIKey: WFWLQNSHRPWKFK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.17, ALogP -0.02, HBA 4, HBD 1, PSA 64.09, QED 0.69
Compound (SMILES): CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1
InChIKey: VNDWQCSOSCCWIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 309.34, ALogP 3.99, HBA 2, HBD 2, PSA 61.54, QED 0.48
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIKey: KQNZDYYTLMIZCT-KQPMLPITSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: DXDQWWHTNHJMLG-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity of compound against kallikrein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 4.75, HBA 4, HBD 2, PSA 74.01, QED 0.36
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MMSOCXBFSNEWLT-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity of compound against kallikrein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.92, ALogP 5.27, HBA 4, HBD 2, PSA 74.01, QED 0.33
Compound (SMILES): N=C(N)c1ccccc1
InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity by measuring the inhibition of human thrombin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 120.16, ALogP 0.97, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: BPLBGHOLXOTWMN-MBNYWOFBSA-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 350.4, ALogP 0.7, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UOEJSOXEHKCNAE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WHNFPRLDDSXQCL-UAZQEYIDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Compound was evaluated for its agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1664.91
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NAUWTFJOPJWYOT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: The inhibition of reuptake against Serotonin transporter (5-HT)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChIKey: XIURVHNZVLADCM-IUODEOHRSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: SEGLRXUOVKIQDG-BKMJKUGQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake from dopamine transporter in rat striatum using [3H]DA as radioligand
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 419.54, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIKey: PQLXHQMOHUQAKB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human microsomal CYP2C19 expressed in baculovirus infected BTI-TN-5B1-4 cells incubated for 30 mins by luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.58, ALogP 5.68, HBA 4, HBD 0, PSA 58.59, QED 0.15
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.[I-]
InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against I-Eotaxin binding to human CCR3 receptors
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 528.54, ALogP 7.63, HBA 2, HBD 1, PSA 38.33, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: XBCIKUZXKQMGHW-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity of compound against kallikrein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 4.56, HBA 5, HBD 1, PSA 62.52, QED 0.5
Compound (SMILES): N=C(N)S/C=C\C(=O)O
InChIKey: QEYNZJBVNYDZKZ-UPHRSURJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 146.17, ALogP 0.21, HBA 3, HBD 3, PSA 87.17, QED 0.3
Compound (SMILES): CN(CC(=O)O)C(=N)N
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.1, HBA 2, HBD 3, PSA 90.41, QED 0.33
Compound (SMILES): OC1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1
InChIKey: NPBKHEMDWREFJJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to factor Xa
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.64, ALogP 3.39, HBA 6, HBD 4, PSA 160.87, QED 0.24
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl
InChIKey: KRVOJOCLBAAKSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChIKey: QVAYTZAGDQIWMB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 250.3, ALogP 0.72, HBA 6, HBD 0, PSA 61.82, QED 0.8
Compound (SMILES): OB(O)c1ccc(Br)cc1
InChIKey: QBLFZIBJXUQVRF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 200.83
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: MBYIBRUTNFFDFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.29, ALogP 0.64, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: XCVGQMUMMDXKCY-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV protease inhibition.
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 566.7, ALogP 4.05, HBA 5, HBD 4, PSA 104.47, QED 0.23
Compound (SMILES): CN(C)C(=N)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1
InChIKey: OHAWXGAOPUKZCN-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity of compound against kallikrein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.43, ALogP 5.46, HBA 4, HBD 2, PSA 74.01, QED 0.23
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: ZSCGTZBZPKJLMG-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory concentration of compound was determined against kallikrein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.66, ALogP 5.86, HBA 6, HBD 1, PSA 84.3, QED 0.27
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O
InChIKey: PKNYXWMTHFMHKD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha LBD by cell based luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 502.77, ALogP 7.28, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CCCCCCCN(CCc1ccc(SC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: KYQNYMXQHLMADB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma ligand binding domain expressed in human HeLa cells co-transfected with Gal4-DBD assessed as transcriptional activation by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 492.63, ALogP 6.97, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-NWOHMYAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of electrically evoked contractions in mouse vas deferens
Measurement: IC50 = 0.695 nM (pChEMBL 9.15999984741211)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MTGLNKLJXIUNBV-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory concentration of compound was determined against kallikrein
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 513.02, ALogP 7.11, HBA 4, HBD 1, PSA 50.16, QED 0.26
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-IAGOWNOFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: FXGWYXPHUQWSQF-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory concentration of compound was determined against kallikrein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.66, ALogP 5.2, HBA 7, HBD 1, PSA 115.2, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: YXSYVMVOVUKREN-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory concentration of compound was determined against kallikrein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.51, ALogP 5.99, HBA 4, HBD 2, PSA 72.94, QED 0.33
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
InChIKey: UNRHXEPDKXPRTM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 1.7, HBA 5, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: DFEVWZOTMIUMOV-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory concentration of compound was determined against kallikrein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.56, ALogP 3.49, HBA 7, HBD 1, PSA 110.6, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: OSHKKYSYOUUOFF-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 5981 nM (pChEMBL 5.21999979019165)
Descriptors: MW 327.39, ALogP 5.09, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: QTQAWLPCGQOSGP-KSRBKZBZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of GA-FITC from human recombinant HSP90alpha ATP-binding site by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 560.64, ALogP 2.41, HBA 9, HBD 3, PSA 163.48, QED 0.35
Compound (SMILES): COC1(c2nccs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21
InChIKey: PHWUGPWQJTXVQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for the inhibition of 5-lipoxygenase (5-LPO) in rat basophilic leukemia (RBL) cells.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44