lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIKey: NHHQJBCNYHBUSI-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 470.46, ALogP 3.63, HBA 10, HBD 3, PSA 128.75, QED 0.47
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc4cccnc4o3)CC2)CN1)N1CCC(F)(F)C1
InChIKey: IKTNUKQMSXPHHO-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 406.44, ALogP 0.94, HBA 7, HBD 1, PSA 77.74, QED 0.81
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCCC1
InChIKey: KPWCBSSCODQEOX-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 330.44, ALogP -0.05, HBA 6, HBD 1, PSA 64.6, QED 0.84
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@@H](F)C1
InChIKey: ZVJAHPKIYVGDHR-ILXRZTDVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 348.43, ALogP -0.1, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@H](F)C1
InChIKey: ZVJAHPKIYVGDHR-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 348.43, ALogP -0.1, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@@H](F)C1
InChIKey: PUWUJOOCFWTFJN-XQLPTFJDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.42, ALogP -0.15, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: XCRBIEGWIQBOCM-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CN(C)c1ccccc1CN1CCCN(Cc2ccccc2N(C)C)C1c1ccncc1
InChIKey: KVQOGDQTWWCZFX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 429.61, ALogP 4.62, HBA 5, HBD 0, PSA 25.85, QED 0.55
Compound (SMILES): Cc1cnccc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: CNMFLKLDTKDTBL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 421.86, ALogP 4.87, HBA 3, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): O=C(c1ccco1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccccc1
InChIKey: CYRKFMVJGBDJQS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.36, ALogP 4.11, HBA 3, HBD 1, PSA 66.31, QED 0.59
Compound (SMILES): O=C(c1ccco1)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1
InChIKey: LKCODOHSUPYGTI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.97, HBA 3, HBD 1, PSA 66.31, QED 0.61
Compound (SMILES): O=C(C1CCCC1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: ORZBMAPSWUHHIS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 398.87, ALogP 5.04, HBA 2, HBD 1, PSA 53.17, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccc(OC)cc1)CCCC3
InChIKey: ZNRGREFWBCWZAU-LJQANCHMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.49, ALogP 3.95, HBA 6, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: KOVJJWYJLGKJAI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human recombinant glucagon receptor expressed in BHK cells by membrane filter assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 560, ALogP 7.03, HBA 5, HBD 2, PSA 82.53, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: XEECUIDWJQYSIO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human recombinant glucagon receptor expressed in BHK cells by membrane filter assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 576, ALogP 6.9, HBA 6, HBD 2, PSA 91.76, QED 0.21
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C(F)(F)F)cc2)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: CTJDFSIKSQVUTF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human recombinant glucagon receptor expressed in BHK cells by membrane filter assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 560, ALogP 7.03, HBA 5, HBD 2, PSA 82.53, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: VDRBYJICTVBZID-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human recombinant glucagon receptor expressed in BHK cells by membrane filter assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 609.55, ALogP 7.27, HBA 6, HBD 2, PSA 91.76, QED 0.18
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccccc3C#N)cc12
InChIKey: ZSKAWWGVJNHUOM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.42, ALogP 4.79, HBA 5, HBD 1, PSA 70.83, QED 0.55
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccc(N(C)C)cc4)cc23)c(OC)c1
InChIKey: OSFGDKNWVPYGBC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.51, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)c1
InChIKey: BGCGOPOCCSBTAD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccccc3OC)cc12
InChIKey: BKHXRNGRGPVNKF-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 371.44, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.52
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)c(OC)c1
InChIKey: PWSZCNDCXRAIBB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.54, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.43
Compound (SMILES): O=C(c1ccco1)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: YAVOJTLDRYOQNZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.27, ALogP 3.77, HBA 4, HBD 0, PSA 60.42, QED 0.32
Compound (SMILES): CC(=O)c1c(Nc2ccc(Br)cc2)[nH]c2c(Br)ccc(Br)c2c1=O
InChIKey: KMZAXCJSAFYPSE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 30 mins by fluorometric end-point assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 515, ALogP 5.76, HBA 3, HBD 2, PSA 61.96, QED 0.44
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O
InChIKey: URUPDOIKTMCJNA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 30 mins by fluorometric end-point assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.1, ALogP 5.54, HBA 3, HBD 2, PSA 61.96, QED 0.54
Compound (SMILES): CC(=O)c1c(Nc2ccc(Cl)cc2Cl)[nH]c2c(Cl)ccc(Cl)c2c1=O
InChIKey: OOFXKIONTFSFIF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 30 mins by fluorometric end-point assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 416.09, ALogP 6.09, HBA 3, HBD 2, PSA 61.96, QED 0.51
Compound (SMILES): CC(C)C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: SVQUSXPSFACFNF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 372.83, ALogP 4.51, HBA 2, HBD 1, PSA 53.17, QED 0.73
Compound (SMILES): COc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1
InChIKey: WQQMJTPJWKIZIZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 4.56, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3cccc(C#N)c3)cc12
InChIKey: JNXHXQYASIHEQE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.42, ALogP 4.79, HBA 5, HBD 1, PSA 70.83, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccccc3)oc2c1
InChIKey: AYJKXHHUESVOBM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 240.22, ALogP 3.4, HBA 4, HBD 0, PSA 69.17, QED 0.51
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: RDBLNMQDEWOUIB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 209.25, ALogP 3.8, HBA 2, HBD 0, PSA 26.03, QED 0.61
Compound (SMILES): Cc1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1
InChIKey: OTMXSZCCSFYOKJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 254.25, ALogP 3.71, HBA 4, HBD 0, PSA 69.17, QED 0.52
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIKey: PQIYAYICSPPBOY-WLOLSGMKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 511.64, ALogP 3.28, HBA 7, HBD 4, PSA 130.75, QED 0.23
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)cc1OC1CCCCC1.Cl.Cl
InChIKey: GJXOXZRRXUCBCQ-ZXVJYWQYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 551.71, ALogP 4.2, HBA 7, HBD 4, PSA 130.75, QED 0.21
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: ZOEWKLNYTOCOCA-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 512.63, ALogP 2.67, HBA 8, HBD 4, PSA 143.64, QED 0.29
Compound (SMILES): Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: WGIGFPRNVPLYPO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.85, ALogP 4.77, HBA 4, HBD 1, PSA 79.2, QED 0.51
Compound (SMILES): O=C(c1c[nH]cn1)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: ZZWNYUOBODAYCH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 396.81, ALogP 3.89, HBA 3, HBD 2, PSA 81.85, QED 0.55
Compound (SMILES): Cc1ccncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: LPLGYKXGVGROOD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.86, ALogP 4.87, HBA 3, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): Cc1cccnc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: GADRQTVODGOWDX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 421.86, ALogP 4.87, HBA 3, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(N(Cc2ccc3c(c2)Cc2ccccc2-3)c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: BKFPJEBZTCJJRP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human recombinant glucagon receptor expressed in BHK cells by membrane filter assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 580.11, ALogP 7.58, HBA 5, HBD 2, PSA 82.53, QED 0.18
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CC(c2ccc(Cl)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MYFXPJIUHYQWRX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human recombinant glucagon receptor expressed in BHK cells by membrane filter assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 559.01, ALogP 7.06, HBA 4, HBD 2, PSA 79.29, QED 0.23
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CC(c2ccc(Cl)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: JTMDOZVHCVTETN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity to human recombinant glucagon receptor expressed in BHK cells by membrane filter assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 575.01, ALogP 6.94, HBA 5, HBD 2, PSA 88.52, QED 0.21
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: OHGBRZXQKVPTQC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.33, ALogP 3.03, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: XTVPYWZYYDVFFJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.31, ALogP 1.93, HBA 4, HBD 1, PSA 82.53, QED 0.69
Compound (SMILES): CC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCCC3
InChIKey: AKNVPVLDNRMSGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.35, ALogP 3.34, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccc(C(=O)N(C)C)cc3)cc12
InChIKey: FPSSHDGVWLFGKY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.49, ALogP 4.62, HBA 5, HBD 1, PSA 67.35, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CPBWXEOHSJYUEV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccccc3CN(C)C)cc12
InChIKey: OFPFHQYNZUOFRF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.51, ALogP 4.98, HBA 5, HBD 1, PSA 50.28, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)cc1
InChIKey: RAHHIAKSSQZMMH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.47, ALogP 4.61, HBA 4, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: TXXJGAWMXLGJRQ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.48, ALogP 4.97, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): C[N+](C)=c1ccc2c(-c3ccccc3)c3cc4c5c(c3[se]c-2c1)CCCN5CCC4.F[P-](F)(F)(F)(F)F
InChIKey: PRBLWUOKOUWPIK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibition of verapamil-stimulated ATPase activity of mouse cysteine-less MDR3
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 458.49
Compound (SMILES): CC(=O)c1c(Nc2ccc(Br)cc2Br)[nH]c2c(Cl)ccc(C)c2c1=O
InChIKey: YIRUASIRQWZPIZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B after 30 mins by fluorometric end-point assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 484.58, ALogP 5.96, HBA 3, HBD 2, PSA 61.96, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
InChIKey: AVAACINZEOAHHE-VFZPANTDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.51, ALogP -1.6, HBA 7, HBD 5, PSA 162.06, QED 0.31
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)cc1OC1CCCCC1.Cl.Cl
InChIKey: BOOVWZSHSWNDCQ-LPCSYZHESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 552.7, ALogP 3.6, HBA 8, HBD 4, PSA 143.64, QED 0.26
Compound (SMILES): CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: PSRIBYPGMDXJKD-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 528.7, ALogP 3.39, HBA 8, HBD 4, PSA 134.41, QED 0.22
Compound (SMILES): Cc1ncccc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: LHVMWZYDNJRAKK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.86, ALogP 4.87, HBA 3, HBD 1, PSA 66.06, QED 0.51
Compound (SMILES): COc1cccc(N(Cc2cc(=O)[nH]c3c(F)cccc23)C(=O)c2scnc2C)c1
InChIKey: DQWWNWAMOMECBK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 4.29, HBA 5, HBD 1, PSA 75.29, QED 0.52
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(C#N)c1
InChIKey: BMRBPHNMEXQOHH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 418.45, ALogP 4.15, HBA 5, HBD 1, PSA 89.85, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SBBYBXSFWOLDDG-JLTOFOAXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 491.45, ALogP 5.93, HBA 2, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: YPNTWZPSZSYNCY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.35, ALogP 3.42, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): COC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
InChIKey: BIODYAWGGUDHNK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.35, ALogP 3, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccco2)nc1SC
InChIKey: FLJAMCIHLYTQCT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.35, ALogP 2.96, HBA 7, HBD 0, PSA 70.15, QED 0.69
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1
InChIKey: WHPLFFUAOTXPOV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.33, ALogP 2.95, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccc(C)cc1
InChIKey: QOLOIIDNXILJRE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.36, ALogP 3.26, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2SC)cc1OC
InChIKey: UJHCYBGLPMMJDH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.38, ALogP 2.97, HBA 8, HBD 0, PSA 79.38, QED 0.66
Compound (SMILES): CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC
InChIKey: ZEZGJKSEBRELAS-PEDHHIEDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 383.45, ALogP -0.11, HBA 5, HBD 3, PSA 128.34, QED 0.48
Compound (SMILES): CCC(C(=O)Nc1ccncc1)c1ccccc1
InChIKey: MODBYAQUXXEFRM-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spectral titration
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 240.31, ALogP 3.21, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1cccc(N(Cc2cc(=O)[nH]c3c(F)cccc23)C(=O)c2scnc2C)c1
InChIKey: YHRKPLXYJAETRW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 4.59, HBA 4, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccc(Cl)cc1
InChIKey: XWHHQKKQWSKFJI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccccc1Cl
InChIKey: PBACZNNCRUWDOK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1
InChIKey: UNXUBXXLEVFSIH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 427.89, ALogP 4.93, HBA 4, HBD 1, PSA 66.06, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1
InChIKey: PGDFFQTZZYUSBF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 741.28 nM (pChEMBL 6.130000114440918)
Descriptors: MW 268.28, ALogP 2.12, HBA 6, HBD 1, PSA 86.94, QED 0.77
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1
InChIKey: VLVDOLXNKMIANU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.28, ALogP 1.82, HBA 7, HBD 1, PSA 96.17, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1
InChIKey: IGCDDPNPYAFVCA-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 254.25, ALogP 1.81, HBA 6, HBD 1, PSA 86.94, QED 0.75
Compound (SMILES): Nc1nc(-c2ccco2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: PMYRDJAEGIUHCC-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 288.69, ALogP 2.46, HBA 6, HBD 1, PSA 86.94, QED 0.78
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccco3)nc2N)cc1OC
InChIKey: IBVNBVQKMBGFOA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.3, ALogP 1.83, HBA 8, HBD 1, PSA 105.4, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccco2)nc1N
InChIKey: BGOHEHPDIIPCBT-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  2481.16 nM (pChEMBL 5.605000019073486)
Descriptors: MW 284.28, ALogP 1.82, HBA 7, HBD 1, PSA 96.17, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1Cl
InChIKey: ZYURNHOEBWWJHI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human HCT116 cells assessed as complete failure of centrosome seperation by immunofluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.87, ALogP 5.71, HBA 6, HBD 4, PSA 99.17, QED 0.28
Compound (SMILES): CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
InChIKey: GAAHSFKFIMENOG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 602.07, ALogP 5.24, HBA 7, HBD 3, PSA 119.56, QED 0.25
Compound (SMILES): CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
InChIKey: AKSIZPIFQAYJGF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21-DE3 by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 588.09, ALogP 5.72, HBA 7, HBD 3, PSA 102.49, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: CLOQRRBPZHLSQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 449.87, ALogP 5.71, HBA 6, HBD 4, PSA 99.17, QED 0.28
Compound (SMILES): N#Cc1ccnc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1
InChIKey: KEJJLAINBBOGHE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 360.37, ALogP 3.53, HBA 4, HBD 1, PSA 61.07, QED 0.78
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3cnccn3)=N2)cc1
InChIKey: MGAGGIYVXPYGLM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 336.35, ALogP 3.05, HBA 4, HBD 1, PSA 50.17, QED 0.8
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccccc1
InChIKey: ZUOJFKLDYLRBKL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 4.14, HBA 4, HBD 1, PSA 66.06, QED 0.58
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccccc1
InChIKey: OUSQUGVMFWNDNT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 4.28, HBA 4, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl
InChIKey: JARMYDUXNQNRAF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 288.69, ALogP 2.46, HBA 6, HBD 1, PSA 86.94, QED 0.78
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccccc2C(F)(F)F)c1
InChIKey: UMBIWSCCNFMPBR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.35, ALogP 5.08, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1C(F)(F)F
InChIKey: UDCJGRQIVMXPHK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.35, ALogP 4.78, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): COc1ccccc1-c1cncnc1NCc1cccc(C)c1
InChIKey: SSTIKFWFIXMNBF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccccc2Cl)c(OC)c1
InChIKey: NMEJQUCNDCJMAH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.83, ALogP 4.43, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1NCc1ccccc1
InChIKey: SUOAUECDCKFNFH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.32, ALogP 4.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): O=C(NC1CC1)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
InChIKey: MOVLGZOUINJGGA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human HCT116 cells assessed as complete failure of centrosome seperation by immunofluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.4, ALogP 3.7, HBA 6, HBD 4, PSA 99.17, QED 0.49
Compound (SMILES): Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1
InChIKey: IOBVCHJTLVPPBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 280.31, ALogP 4.1, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): CC(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VOWWYDCFAISREI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[3H]hydroxycholesterol from ROR gamma (unknown origin) by competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.36, ALogP 4.45, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): C[C@@H]1NC(c2cc(C#N)ccn2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: ZBGKXIUDBXMCLF-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human recombinant neuropeptide Y5 receptor expressed in CHO-K1 cells coexpressing Gqi5 assessed as inhibition of NPY-induced increase in intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.38, ALogP 3.31, HBA 5, HBD 1, PSA 73.96, QED 0.71
Compound (SMILES): CCN(CC)CCn1c2ccccc2c(=O)c2ccccc21
InChIKey: RINBNPPEMJIWTC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.5, HBA 3, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2cccc(NS(C)(=O)=O)c2)c1
InChIKey: MDQCNVBCJVMATA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.46, ALogP 3.44, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: CRFKBHQGYXHOEV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 364.45, ALogP 3.84, HBA 6, HBD 1, PSA 59.51, QED 0.69
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccc(N(C)C)cc1
InChIKey: ZQMPNVTWOMDQPE-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 334.42, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2ccccc2Cl)c1
InChIKey: FHUOFAYJBLCGPD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.8, ALogP 4.72, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O=c1[nH]c(=S)[nH]c(-c2ccccc2)c1Cc1c(O)ccc2ccccc12
InChIKey: RVNSQVIUFZVNAU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.44, ALogP 4.55, HBA 3, HBD 3, PSA 68.88, QED 0.47
Compound (SMILES): CCN(CC)CCCn1c2ccccc2c(=O)c2ccccc21
InChIKey: KHFAFXFRTUHQNO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.43, ALogP 3.89, HBA 3, HBD 0, PSA 25.24, QED 0.65
Compound (SMILES): CCN(CC)CCCCn1c2ccccc2c(=O)c2ccccc21
InChIKey: QHSXELZOXIQJEU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 4.28, HBA 3, HBD 0, PSA 25.24, QED 0.48
Compound (SMILES): CCN(CC)CCCCCn1c2ccccc2c(=O)c2ccccc21
InChIKey: YCWGZWYJTIJTHX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 336.48, ALogP 4.67, HBA 3, HBD 0, PSA 25.24, QED 0.44
Compound (SMILES): CCN(CC)CCCCCCn1c2ccccc2c(=O)c2ccccc21
InChIKey: YHXSELHUXJAOLR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.51, ALogP 5.06, HBA 3, HBD 0, PSA 25.24, QED 0.4
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1
InChIKey: HBCGDPSRYUIERE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.9, ALogP 4.79, HBA 4, HBD 1, PSA 66.06, QED 0.53
Compound (SMILES): Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(Cl)cccc12)c1cccc(Cl)c1
InChIKey: DJDKFUHQIIZHKW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.34, ALogP 5.45, HBA 4, HBD 1, PSA 66.06, QED 0.46