lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cccs1
InChIKey: GEMOXYJUYDPQOV-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.43, ALogP 3.96, HBA 5, HBD 1, PSA 76.11, QED 0.89
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(Br)cs1
InChIKey: AMMDDTYBULUBRG-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 427.32, ALogP 4.72, HBA 5, HBD 1, PSA 76.11, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)N2CCC[C@@H]2C(=O)N(C)Cc2ccc(Cl)cc2)cc1
InChIKey: QSIDEHNFILGLHV-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 385.89, ALogP 4.3, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(F)cc1
InChIKey: JGPSKQYQDKIFGV-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 389.86, ALogP 4.13, HBA 2, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(C#N)cc1
InChIKey: GGYSZKXJGGRBMC-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 396.88, ALogP 3.87, HBA 3, HBD 1, PSA 76.44, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)N2CCC[C@@H]2C(=O)N(C)Cc2ccc(Cl)cc2)cc1
InChIKey: XWOKFTGDEOYZCF-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 401.89, ALogP 4, HBA 3, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: HZGNKWDCTLABNM-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1-alpha from human recombinant CCR1 expressed in HEK293 cells
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 439.87, ALogP 5.01, HBA 2, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FOURLJNIFQPOFD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 236.3, ALogP 3.83, HBA 3, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): c1ccc(-c2noc(-c3ccncc3)n2)nc1
InChIKey: PGEZOHXBGGUGOZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 224.22, ALogP 2.19, HBA 5, HBD 0, PSA 64.7, QED 0.67
Compound (SMILES): c1ccc(-c2noc(-c3ccco3)n2)nc1
InChIKey: MKZUFQNXBHOCHV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): O=C(Oc1nc(-c2ccccn2)no1)c1ccc(-c2ccccc2)cc1
InChIKey: QVEWIBAYDQPJFL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.34, ALogP 4.02, HBA 6, HBD 0, PSA 78.11, QED 0.52
Compound (SMILES): COc1ccccc1-c1nc(-c2ccccn2)no1
InChIKey: JCQQRWFKXLYVTR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): CCCSC[C@H]1CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O
InChIKey: NEFCDHVOIJJYDC-NEPJUHHUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Initial binding affinity to human PNP His257Gly mutant
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 322.43, ALogP 1.19, HBA 5, HBD 3, PSA 85.01, QED 0.7
Compound (SMILES): CSC[C@@]1(F)CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O
InChIKey: KADOMGHMEULJSO-ZANVPECISA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Initial binding affinity to human PNP His257Gly mutant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 312.37, ALogP 0.5, HBA 5, HBD 3, PSA 85.01, QED 0.77
Compound (SMILES): CSC[C@@]1(O)CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O
InChIKey: ZEGPJIDHJRYULC-ZANVPECISA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Initial binding affinity to human PNP His257Gly mutant
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 310.38, ALogP -0.48, HBA 6, HBD 4, PSA 105.24, QED 0.61
Compound (SMILES): O=c1[nH]cnc2c(CNC(CO)CO)c[nH]c12
InChIKey: YGATXRRSBPFSBK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Initial binding affinity to human PNP His257Gly mutant
Measurement: Ki = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 238.25, ALogP -1.31, HBA 5, HBD 5, PSA 114.03, QED 0.44
Compound (SMILES): CSCC(CO)NCc1c[nH]c2c(=O)[nH]cnc12
InChIKey: CHAYSRLWZZJIPO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Initial binding affinity to human PNP His257Gly mutant
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 268.34, ALogP 0.06, HBA 5, HBD 4, PSA 93.8, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)C
InChIKey: PIWGJGUGARXIRP-VWNXMTODSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Agonist activity at rat vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 478.59, ALogP 2.71, HBA 4, HBD 2, PSA 93.19, QED 0.71
Compound (SMILES): CCOC(=O)/C=C1\SC(N2CCCCC2)C(=O)N1C
InChIKey: ZCKKHYXUQFTBIK-KTKRTIGZSA-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 284.38, ALogP 1.41, HBA 5, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
InChIKey: LHHGDZSESBACKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.64, ALogP 4.62, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C
InChIKey: LVWZTYCIRDMTEY-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 311.36, ALogP 0.77, HBA 6, HBD 1, PSA 84.54, QED 0.84
Compound (SMILES): Cc1c(CNc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)ccc2ncnc(N)c12
InChIKey: RNVBRRHDZWFUAK-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 423.43, ALogP 1.79, HBA 7, HBD 5, PSA 167.53, QED 0.36
Compound (SMILES): CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I
InChIKey: BAQCROVBDNBEEB-UBYUBLNFSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 789.1, ALogP -0.03, HBA 8, HBD 6, PSA 168.66, QED 0.23
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-]
InChIKey: NEDVJZNVOSNSHF-KUMOIWDRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CN(C)C(=O)Nc1ccc(Cl)cc1
InChIKey: BMLIZLVNXIYGCK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 198.65, ALogP 2.43, HBA 1, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
InChIKey: CIDUJQMULVCIBT-MQDUPKMGSA-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 475.59, ALogP -3.2, HBA 12, HBD 8, PSA 199.73, QED 0.18
Compound (SMILES): CC(C)(N)Cc1ccccc1
InChIKey: DHHVAGZRUROJKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 149.24, ALogP 1.97, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): NNc1ccccc1
InChIKey: HKOOXMFOFWEVGF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 2, PSA 38.05, QED 0.42
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: FRPJXPJMRWBBIH-RBRWEJTLSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.41, ALogP 5.18, HBA 3, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): C#CC1(OC(N)=O)CCCCC1
InChIKey: GXRZIMHKGDIBEW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 167.21, ALogP 1.42, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): N#Cc1cc(I)c(O)c(I)c1
InChIKey: NRXQIUSYPAHGNM-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wildtype TTR (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.92, ALogP 2.47, HBA 2, HBD 1, PSA 44.02, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
InChIKey: GKQPCPXONLDCMU-CCEZHUSRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 2281 nM (pChEMBL 5.639999866485596)
Descriptors: MW 455.55, ALogP 4.4, HBA 7, HBD 1, PSA 90.93, QED 0.37
Compound (SMILES): CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
InChIKey: CESYKOGBSMNBPD-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 360.24, ALogP 0.6, HBA 5, HBD 2, PSA 109.57, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: PVHUJELLJLJGLN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 2.57, HBA 7, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]
InChIKey: QSFKGMJOKUZAJM-CNKDKAJDSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.45, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: MKPDWECBUAZOHP-AFYJWTTESA-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 392.47, ALogP 1.75, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O
InChIKey: FPVKHBSQESCIEP-JQCXWYLXSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition constant against human adenosine deaminase was determined
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 268.27, ALogP -1.18, HBA 8, HBD 4, PSA 112.13, QED 0.54
Compound (SMILES): CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
InChIKey: IPVQLZZIHOAWMC-QXKUPLGCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 368.47, ALogP 1.94, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): Clc1nc(Cl)nc(Nc2ccccc2Cl)n1
InChIKey: IMHBYKMAHXWHRP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.53, ALogP 3.58, HBA 4, HBD 1, PSA 50.7, QED 0.91
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: GSWRTFGMHRKLKT-AREMUKBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 transfected in mouse melanoma cells
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 604.71, ALogP 2.01, HBA 8, HBD 4, PSA 185.2, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)CC(=O)NO)cc1
InChIKey: QVAVQQVTOJMLHH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 318.31, ALogP -0.72, HBA 6, HBD 3, PSA 133.24, QED 0.45
Compound (SMILES): O=C(O)CN(CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: ZRAUMSIZBNBIFE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 380.38, ALogP 1.06, HBA 6, HBD 3, PSA 133.24, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1.Cl
InChIKey: ZVYIZSNCEAHMCF-UNTBIKODSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Mus musculus
UniProt: P33434
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)N(C)C)N(C(=O)NCc2ccc(C(=O)N3CCCCc4ccccc43)cc2C)C1
InChIKey: AWOLMGJLKPNBDY-NOZRDPDXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Agonist activity at rat vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 492.62, ALogP 3.37, HBA 4, HBD 1, PSA 82.19, QED 0.69
Compound (SMILES): CCO[C@@H]1C[C@@H](C(=O)N(C)C)N(C(=O)NCc2ccc(C(=O)N3CCCCc4ccccc43)cc2C)C1
InChIKey: LTIVQBYZZUZZGE-RSXGOPAZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Agonist activity at rat vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.65, ALogP 3.76, HBA 4, HBD 1, PSA 82.19, QED 0.65
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BXPBVHNXTDZAAM-GBVPUKILSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 4.678 nM (pChEMBL 8.329999923706055)
Descriptors: MW 546.84, ALogP 8.89, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(CCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KKGDPZQHHLJWTH-RHIXFSJMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 484.77, ALogP 8.01, HBA 2, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WQCMRUZDPJCZIX-QLZKAMEHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 512.82, ALogP 8.79, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): CC1(C)CC[C@]2(CCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZMUHPSDPTWEQTP-AAXYPDHBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 540.87, ALogP 9.57, HBA 2, HBD 2, PSA 57.53, QED 0.25
Compound (SMILES): CC1(C)CC[C@]2(CCCCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CGPCBBNHHLXUTM-KNVKMGHGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 568.93, ALogP 10.35, HBA 2, HBD 2, PSA 57.53, QED 0.21
Compound (SMILES): CC1(C)CC[C@]2(CCCCCCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: STIKTLOALVBTPP-TWQDJVLQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 596.98, ALogP 11.13, HBA 2, HBD 2, PSA 57.53, QED 0.18
Compound (SMILES): CC1(C)CC[C@]2(CCCCCCCCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PHASRUVCWDBIDZ-PJWIATOFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 625.04, ALogP 11.91, HBA 2, HBD 2, PSA 57.53, QED 0.16
Compound (SMILES): C[C@@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC1=O
InChIKey: UXOLDMJAFJDQSE-RYFAJOAYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 528.65, ALogP 1, HBA 6, HBD 4, PSA 144.91, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: PZSIAABVIUXCSZ-JMQWPVDRSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a in presence of glucose
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 500.25, ALogP 6.43, HBA 2, HBD 2, PSA 58.2, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNc1ccc(OC)cc1)CC(C)C
InChIKey: IFXKVYOUWYXBAE-KOSHJBKYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.61, ALogP 3.15, HBA 5, HBD 5, PSA 124.35, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNc1ccc(Cl)c(Cl)c1)CC(C)C
InChIKey: JEXGMFUVEIZKRF-MWTRTKDXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.47, ALogP 4.44, HBA 4, HBD 5, PSA 115.12, QED 0.23
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNc1ccc([N+](=O)[O-])cc1)CC(C)C
InChIKey: VPPUEHXKTJJTPC-HXOBKFHXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.58, ALogP 3.05, HBA 6, HBD 5, PSA 158.26, QED 0.19
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QQOBRRFOVWGIMD-OJAKKHQRSA-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 371.3, ALogP -1.74, HBA 11, HBD 1, PSA 155.88, QED 0.47
Compound (SMILES): Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: GWIBVUFMBFNYLT-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 458.86, ALogP 1.72, HBA 8, HBD 6, PSA 193.55, QED 0.29
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O
InChIKey: HHHKFGXWKKUNCY-FHWLQOOXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.51, ALogP 1.6, HBA 6, HBD 2, PSA 99.18, QED 0.62
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc2[nH]ncc2c1
InChIKey: UYWJHPBUSXDXOJ-DOFZRALJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in rat isolated mesenteric arteries assessed as vasorelaxation of phenylephrine-induced contraction in presence of TRPV1 antagonist capsazepine
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.61, ALogP 7.65, HBA 2, HBD 2, PSA 57.78, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)c(OC)c1
InChIKey: VNIXBNUUGFHGQG-ZKWNWVNESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 425.61, ALogP 7.49, HBA 3, HBD 2, PSA 58.56, QED 0.16
Compound (SMILES): CCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: DTIOXMCBTYZRGU-RUZDIDTESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from neuropeptide Y1 receptor in human SK-N-MC cells
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 529.64, ALogP 2.95, HBA 4, HBD 5, PSA 145.91, QED 0.14
Compound (SMILES): CCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: SEADNQXXAGCERI-RUZDIDTESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]propionyl-pNPY from NPY1R (unknown origin)
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 544.66, ALogP 2.74, HBA 4, HBD 6, PSA 157.94, QED 0.12
Compound (SMILES): CCOC(=O)CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: DLLWIQHESQBDLY-AREMUKBSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]propionyl-pNPY from NPY1R (unknown origin)
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 602.69, ALogP 2.28, HBA 6, HBD 6, PSA 184.24, QED 0.07
Compound (SMILES): [3H]CC([3H])C(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: DTIOXMCBTYZRGU-NNRVVCJVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to neuropeptide Y1 receptor in human MCF7 cells by kinetic experiment
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 529.64, ALogP 2.95, HBA 4, HBD 5, PSA 145.91, QED 0.14
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PDJSMXHHVQKJTF-GMYXDBAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 660, ALogP 9.52, HBA 3, HBD 3, PSA 86.63, QED 0.18
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)N[C@H](Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PDJSMXHHVQKJTF-WLZUWKAKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 660, ALogP 9.52, HBA 3, HBD 3, PSA 86.63, QED 0.18
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: APCOMCPHTXPWHD-QWNSIINOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 649.96, ALogP 8.24, HBA 4, HBD 4, PSA 115.31, QED 0.16
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: JHODRTUOCQHNBO-SCVAMMRNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 699.03, ALogP 10, HBA 3, HBD 4, PSA 102.42, QED 0.15
Compound (SMILES): CSCC[C@H](NC(=O)CCCC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: WCAJMOZKKHDHTJ-PRQNUYTASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 644.02, ALogP 9.03, HBA 4, HBD 3, PSA 86.63, QED 0.16
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccccc3Cl)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZTPPUVKHQVZMRZ-FAESTUAFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 694.44, ALogP 10.17, HBA 3, HBD 3, PSA 86.63, QED 0.18
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3cccc(Cl)c3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: NNLBBBPQOLHKLK-KYPZWJCESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 694.44, ALogP 10.17, HBA 3, HBD 3, PSA 86.63, QED 0.18
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: AQFHEUVSTDAIHX-KYPZWJCESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 694.44, ALogP 10.17, HBA 3, HBD 3, PSA 86.63, QED 0.18
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccc(F)cc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZVCURODSPLSDBE-KYPZWJCESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 677.99, ALogP 9.66, HBA 3, HBD 3, PSA 86.63, QED 0.18
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccc([N+](=O)[O-])cc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZWNRYIDJCJHYOQ-KYPZWJCESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 704.99, ALogP 9.43, HBA 5, HBD 3, PSA 129.77, QED 0.1
Compound (SMILES): Cc1ccccc1CC(NC(=O)CCCC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: LQOOWLPYLBQKJX-NPBPUANSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 674.02, ALogP 9.83, HBA 3, HBD 3, PSA 86.63, QED 0.18
Compound (SMILES): Cc1ccc(CC(NC(=O)CCCC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)cc1
InChIKey: IPOQAVITQWXPHV-NPBPUANSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 674.02, ALogP 9.83, HBA 3, HBD 3, PSA 86.63, QED 0.18
Compound (SMILES): COc1ccccc1CC(NC(=O)CCCC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: KNIUSSTWACIPRX-OLHYUIGVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 690.02, ALogP 9.53, HBA 4, HBD 3, PSA 95.86, QED 0.17
Compound (SMILES): COc1cccc(CC(NC(=O)CCCC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)c1
InChIKey: AXOUHBNQKNUOEI-NPBPUANSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 690.02, ALogP 9.53, HBA 4, HBD 3, PSA 95.86, QED 0.17
Compound (SMILES): COc1ccc(CC(NC(=O)CCCC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)cc1
InChIKey: QHMWYQBSSBFYQW-NPBPUANSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 690.02, ALogP 9.53, HBA 4, HBD 3, PSA 95.86, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccc4c(c3)OCO4)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: IBIICFQQAQDOQU-SQEASMPCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 704.01, ALogP 9.25, HBA 5, HBD 3, PSA 105.09, QED 0.18
Compound (SMILES): COc1cccc(CC(NC(=O)CCCC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)c1OC
InChIKey: LQBYDZWHJZHXNC-MXWGTODKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 720.05, ALogP 9.54, HBA 5, HBD 3, PSA 105.09, QED 0.16
Compound (SMILES): COc1ccc(CC(NC(=O)CCCC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)cc1OC
InChIKey: BJNQZVRHCYYFIZ-OJFBTTEYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 720.05, ALogP 9.54, HBA 5, HBD 3, PSA 105.09, QED 0.16
Compound (SMILES): COc1cc(CC(NC(=O)CCCC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)cc(OC)c1
InChIKey: PSBFYUNKENPLOT-UCZVHBIKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 720.05, ALogP 9.54, HBA 5, HBD 3, PSA 105.09, QED 0.16
Compound (SMILES): C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC1=O
InChIKey: UXOLDMJAFJDQSE-JKLQHZFJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 528.65, ALogP 1, HBA 6, HBD 4, PSA 144.91, QED 0.35
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC(C)C
InChIKey: WDSISXXPBLTCID-ZHRRBRCNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 553.58, ALogP 2.95, HBA 8, HBD 5, PSA 201.4, QED 0.16
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(C)cc1)CC(C)C
InChIKey: OUDOQEURKMFZDS-DVECYGJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 541.67, ALogP 2.31, HBA 5, HBD 5, PSA 149.26, QED 0.22
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(Cl)cc1)CC(C)C
InChIKey: QJTQSHPLYJZWCK-HXOBKFHXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 562.09, ALogP 2.66, HBA 5, HBD 5, PSA 149.26, QED 0.22
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)CC(C)C
InChIKey: XGMBBGDQKHEJGS-NJHZRGNWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 653.89, ALogP 5.37, HBA 5, HBD 5, PSA 149.26, QED 0.14
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(C)(=O)=O)CC(C)C
InChIKey: MWVPZMFYJCIIFS-KDOFPFPSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant pro-MMP2 by spectrofluorimeter
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 465.58, ALogP 0.57, HBA 5, HBD 5, PSA 149.26, QED 0.31
Compound (SMILES): CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: PFOLLRNADZZWEX-FFGRCDKISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.53, ALogP 1.3, HBA 9, HBD 2, PSA 137.26, QED 0.35
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
InChIKey: BTFMCMVEUCGQDX-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.58, ALogP 4.98, HBA 5, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): O=C(CCBr)N1CCN(C(=O)CCBr)CC1
InChIKey: NJBFOOCLYDNZJN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.06, ALogP 1.23, HBA 2, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2[nH]ncc2c1
InChIKey: XGVHKKOLBJMLLQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 175.19, ALogP 1.52, HBA 2, HBD 2, PSA 57.78, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: NDACAFBDTQIYCQ-YVQXRMNASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Binding affinity against [125I]-hCalcitonin gene-related peptide type alpha receptor binding sites in rat brain membrane
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3125.64
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: LVJLXLXVWDOXCC-BQWGFPJXSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3426
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: VDLYRUOYUCCKKR-BQWGFPJXSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01256
Assay: Antagonist activity at rat CGRP1 receptor
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 3427.97
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: DJNZEIOMSBZSIW-DTFUFJKDSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 3454.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: RLKYTIXOYWIXQK-MXGFYXNCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 3441.99
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: JXTWPKPSAOKCLS-GNZKQNJCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 3492.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: DSMQHSCNENFKPV-GNZKQNJCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 3492.05