lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN/C(=N\CCSCc1nc[nH]c1C)NC#N
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]APT from human recombinant histamine H2 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 252.35, ALogP 0.6, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CCc1nnc2c(NC(C)C)nc3ccccc3n12
InChIKey: PZAYUXVLYKQPMH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 255.32, ALogP 2.66, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c2c(ccn2C)c1
InChIKey: IIVGKARVLHONDS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The compound was evaluated for the antagonistic activity against beta-2 adrenergic receptor.
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 2.92, HBA 4, HBD 3, PSA 80.28, QED 0.57
Compound (SMILES): Nc1nc(O)c2ncn(CCCCCCP(=O)(O)CP(=O)(O)O)c2n1
InChIKey: RRFKVYQFHHGRKK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte purine nucleoside phosphorylase (PNPase) in the presence of ethylenediaminetetraacetic acid (Na2 EDTA)
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 393.28, ALogP 1.08, HBA 8, HBD 5, PSA 184.68, QED 0.3
Compound (SMILES): CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C[C@@H]1C
InChIKey: PJYAGXNGZCEMKT-QPUJVOFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): COCCN1CN(S(=O)(=O)c2ccc(OC)cc2)[C@@H](C(=O)NO)CC1=O
InChIKey: SUFSQYXUPYDFHG-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 387.41, ALogP -0.6, HBA 7, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: HTNLSTWGHBHDPS-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 385.44, ALogP 0.2, HBA 6, HBD 2, PSA 116.25, QED 0.55
Compound (SMILES): Nc1nc(O)c2ncn(CCCCCP(=O)(O)CP(=O)(O)O)c2n1
InChIKey: IANVADXKYSDKCZ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte purine nucleoside phosphorylase (PNPase) in the presence of ethylenediaminetetraacetic acid (Na2 EDTA)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.25, ALogP 0.69, HBA 8, HBD 5, PSA 184.68, QED 0.32
Compound (SMILES): Nc1nc(O)c2ncn(CCCCP(=O)(O)CP(=O)(O)O)c2n1
InChIKey: RVYGISYXHVZBBV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte purine nucleoside phosphorylase (PNPase) in the presence of ethylenediaminetetraacetic acid (Na2 EDTA)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.22, ALogP 0.3, HBA 8, HBD 5, PSA 184.68, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
InChIKey: KTDZCOWXCWUPEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibition against Prostaglandin G/H synthase 2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.36, ALogP 2.68, HBA 5, HBD 1, PSA 98.54, QED 0.67
Compound (SMILES): CCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DTHBTQUMXXSSDN-FHWLQOOXSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 480.63, ALogP 1.77, HBA 5, HBD 5, PSA 136.63, QED 0.28
Compound (SMILES): CC[C@@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: NYRDFCYXZNQWJV-DTWKUNHWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 310.32, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): CC[C@@H]1C[C@H](CC)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: WPOYIISPHKTSEM-VHSXEESVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cells; no data
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 324.35, ALogP 5.05, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: XUBOMFCQGDBHNK-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 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 375.4, ALogP 1.98, HBA 6, HBD 2, PSA 83.8, QED 0.85
Compound (SMILES): CC(C)NCC(O)COc1ccccc1
InChIKey: ONXLHKFGTDDVLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 209.29, ALogP 1.42, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C(=O)NO)cc1
InChIKey: CNDCCBOSTVCBMM-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 473.53, ALogP -0.61, HBA 9, HBD 2, PSA 151.14, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KKVTZTBYJGHGCO-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 499.57, ALogP 0.66, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): CCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VWBSNXDZPWLJMJ-DSVGPAFQSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 785, ALogP 4.3, HBA 6, HBD 7, PSA 194.83, QED 0.07
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)NC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YJFBNJDVXGRJHI-DWCHZDDLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 770.97, ALogP 3.91, HBA 6, HBD 7, PSA 194.83, QED 0.09
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ZCHFBJUWBIBKHD-ZOHVZMGWSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 728.89, ALogP 2.87, HBA 6, HBD 7, PSA 208.82, QED 0.09
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CC1CCCO1)C2
InChIKey: MPOFXJDDRWTNRP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 248.33, ALogP 1.31, HBA 5, HBD 2, PSA 87.05, QED 0.82
Compound (SMILES): CCCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VCQIQOVCDKHEJA-UFYCRDLUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494.66, ALogP 2.16, HBA 5, HBD 5, PSA 136.63, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: SIWJICQZURLMCZ-NTZARQNWSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonistic activity was determined by measuring the ability to induce superoxide production(as measured by reduction of cytochrome C) using human neutrophils
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 558.7, ALogP 3.28, HBA 6, HBD 5, PSA 145.86, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IRRCGGPOOAUNHN-VABKMULXSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonistic activity was determined by measuring the ability to induce superoxide production(as measured by reduction of cytochrome C) using human neutrophils
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.12, ALogP 3.93, HBA 5, HBD 5, PSA 136.63, QED 0.24
Compound (SMILES): CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c2[nH]ccc2c1
InChIKey: DEXHZSZLIVQAPC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The compound was evaluated for the antagonistic activity against beta-2 adrenergic receptor.
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.45, ALogP 2.91, HBA 3, HBD 4, PSA 91.14, QED 0.5
Compound (SMILES): Cc1cc2ncc(-c3ccccc3)nc2cc1C
InChIKey: FQNCLVJEQCJWSU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human tumor cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 234.3, ALogP 3.91, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QGJZLNKBHJESQX-FZFNOLFKSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium BoNT/A protease light chain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
InChIKey: SGUAFYQXFOLMHL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 1607 nM (pChEMBL 5.789999961853027)
Descriptors: MW 328.41, ALogP 2.14, HBA 4, HBD 4, PSA 95.58, QED 0.6
Compound (SMILES): COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: FABPRXSRWADJSP-MEDUHNTESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 401.44, ALogP 2.37, HBA 6, HBD 2, PSA 83.8, QED 0.82
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: GSDSWSVVBLHKDQ-JTQLQIEISA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: QTIQVLAVCXXZPS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1
InChIKey: IWUCXVSUMQZMFG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2C
InChIKey: GMYGWDMDFAGPPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 232.33, ALogP 2.29, HBA 3, HBD 0, PSA 17.4, QED 0.8
Compound (SMILES): CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN
InChIKey: ZRCVYEYHRGVLOC-HYARGMPZSA-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 389.39, ALogP 0.97, HBA 8, HBD 2, PSA 123.04, QED 0.73
Compound (SMILES): COc1ccc(OC)c(NCC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: FKNBNLOFINZYOK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified Dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 329.4, ALogP 1.88, HBA 7, HBD 3, PSA 108.31, QED 0.77
Compound (SMILES): COc1cc(CN2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: SVDAHSSZMDLAEV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.4, ALogP 1.23, HBA 8, HBD 2, PSA 108.75, QED 0.83
Compound (SMILES): CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1.CS(=O)(=O)O
InChIKey: HKPKBPALSLUFFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.46, ALogP 2.97, HBA 5, HBD 2, PSA 73.49, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)NC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VPJBKVTWSWWWOO-UFYCRDLUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.66, ALogP 2.16, HBA 5, HBD 5, PSA 136.63, QED 0.27
Compound (SMILES): CSCC[C@H](NC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JFKJSFBAYQEYLM-HCSYYRSOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 586.8, ALogP 3.72, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)Nc1cccc(C)c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OILUPETWJKBQOP-HJOGWXRNSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonistic activity was determined by measuring the ability to induce superoxide production(as measured by reduction of cytochrome C) using human neutrophils
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 542.7, ALogP 3.58, HBA 5, HBD 5, PSA 136.63, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)Nc1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PLCXJCVTPGXNOI-HJOGWXRNSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonistic activity was determined by measuring the ability to induce superoxide production(as measured by reduction of cytochrome C) using human neutrophils
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.7, ALogP 3.58, HBA 5, HBD 5, PSA 136.63, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIKey: PFLXIZFZAKCLBS-HJRBIJKLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 819.02, ALogP 5.33, HBA 6, HBD 7, PSA 194.83, QED 0.06
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FKRJKTJPVBCALX-LVZHEHNUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 804.99, ALogP 5.02, HBA 6, HBD 7, PSA 194.83, QED 0.06
Compound (SMILES): COc1cc2ccccc2c2cc([N+](=O)[O-])oc12
InChIKey: FJXJAAFKONAPKR-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 243.22, ALogP 3.5, HBA 4, HBD 0, PSA 65.51, QED 0.51
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DQHAQRMRAWNOBR-TZBPINKVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 863.11, ALogP 5.47, HBA 6, HBD 7, PSA 194.83, QED 0.07
Compound (SMILES): COc1ccc(OC)c(CN2CCc3nc(N)nc(N)c3C2)c1
InChIKey: XTQXDBQVWPFWQD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.38, ALogP 1.22, HBA 7, HBD 2, PSA 99.52, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)NCC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LNDDIEWTAFTEDR-ACRUOGEOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 508.69, ALogP 2.41, HBA 5, HBD 5, PSA 136.63, QED 0.25
Compound (SMILES): COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: VJXSSYDSOJBUAV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Binding affinity was reported with purified recombinant Pneumocystis carinii Dihydrofolate reductase
Measurement: Ki = 0.143 nM (pChEMBL 9.850000381469727)
Descriptors: MW 325.37, ALogP 2.11, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): Cc1ccccc1CC1CCc2nc(N)nc(N)c2C1
InChIKey: OLHNYACOMYRYQS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 268.36, ALogP 2.3, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PRQROPMIIGLWRP-BZSNNMDCSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonistic activity was determined by measuring the ability to induce superoxide production(as measured by reduction of cytochrome C) using human neutrophils
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.56, ALogP 1.2, HBA 5, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN(C)C)c2c1
InChIKey: ACEHBQPPDDGCGZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was evaluated for its binding affinity towards human NET (norepinephrine) transporter
Measurement: Ki = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 232.33, ALogP 2.59, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CSCC[C@H](NC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QZWJPTFPFHOGGG-ULQDDVLXSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonistic activity was determined by measuring the ability to induce superoxide production(as measured by reduction of cytochrome C) using human neutrophils
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.58, ALogP 1.12, HBA 5, HBD 5, PSA 150.62, QED 0.3
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4ccccc4[nH]3)[nH]c2c1
InChIKey: RSMLCEQJLGXMPQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DNRDODDEPJXJAX-VABKMULXSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonistic activity was determined by measuring the ability to induce superoxide production(as measured by reduction of cytochrome C) using human neutrophils
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.68, ALogP 3.27, HBA 5, HBD 5, PSA 136.63, QED 0.26
Compound (SMILES): N[C@@H]1CCc2cc(O)c(O)cc2[C@H]1O
InChIKey: DTKDYAXITHKMGK-GMSGAONNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Compound was evaluated for beta adrenergic binding affinity towards Beta-2 adrenergic receptor of bovine lung
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 195.22, ALogP 0.4, HBA 4, HBD 4, PSA 86.71, QED 0.45
Compound (SMILES): CC(C)N1CCCC(O)(c2ccc(O)c(O)c2)C1
InChIKey: MBUKMBGVKHZMRE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Compound was evaluated for beta adrenergic binding affinity towards Beta-2 adrenergic receptor of bovine lung
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 251.33, ALogP 1.79, HBA 4, HBD 3, PSA 63.93, QED 0.7
Compound (SMILES): COc1cc(NCC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: OUUUTANMTDKIPT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Toxoplasma gondii.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 359.43, ALogP 1.88, HBA 8, HBD 3, PSA 117.54, QED 0.72
Compound (SMILES): COc1ccc(CC2CCc3nc(N)nc(N)c3C2)cc1OC
InChIKey: XVXBYTNVUPDKPO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.39, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): CNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IBGUMCZBKRUCQD-BZSNNMDCSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.6, ALogP 1.38, HBA 5, HBD 5, PSA 136.63, QED 0.3
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIKey: HRWCVUIFMSZDJS-SZMVWBNQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.63, ALogP 2.39, HBA 7, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1ccc(OC(F)(F)F)cc1)C2
InChIKey: XWYNMTCVJRLFSS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 338.33, ALogP 2.89, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): COc1cc(CC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: CEJLKULOOMMHNK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 344.42, ALogP 2.01, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1cccc(OC(F)(F)F)c1)C2
InChIKey: GMRSQGMZHOCITF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 338.33, ALogP 2.89, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): CC(C)N[C@@H]1CCc2c(ccc(O)c2O)[C@H]1O
InChIKey: VYPNBBZHLGJXPR-ZYHUDNBSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Compound was evaluated for beta adrenergic binding affinity towards Beta-2 adrenergic receptor of bovine lung
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 237.3, ALogP 1.44, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(CCN(C)C)c2c1
InChIKey: VSGPGYWZVPDDSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor expressed in HEK 293 human embryonic kidney cells, [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 294.4, ALogP 3.95, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): CCc1[nH]c2ccc(OC)cc2c1CCN(C)C
InChIKey: ZEYRDXUWJDGTLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory activity against 5-hydroxytryptamine 6 receptor in human
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 246.35, ALogP 2.84, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CCCC(CCC)C(=O)[O-].[Na+]
InChIKey: AEQFSUDEHCCHBT-UHFFFAOYSA-M
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1
InChIKey: JWZZKOKVBUJMES-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Agonistic activity (beta-1 adrenergic receptor) for the percent maximal increase in contraction rate of isolated guinea pig atria
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): Oc1ccc(C2(O)CCCNC2)cc1O
InChIKey: REBGJGKBMBFBHE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Compound was evaluated for beta adrenergic binding affinity towards beta-2 receptor of bovine lung
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.24, ALogP 0.67, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)NC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VTPZZLXHIZSCRN-UFYCRDLUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 508.69, ALogP 2.55, HBA 5, HBD 5, PSA 136.63, QED 0.28
Compound (SMILES): Cc1[nH]c2ccc(O)cc2c1CCN
InChIKey: WYWNEDARFVJQSG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 3, PSA 62.04, QED 0.67
Compound (SMILES): Oc1ccc(C2CNCCO2)cc1O
InChIKey: GYJRRQRGZZEHEB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Compound was evaluated for beta adrenergic binding affinity towards beta-2 receptor of bovine lung
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 195.22, ALogP 0.76, HBA 4, HBD 3, PSA 61.72, QED 0.58
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN)c2c1
InChIKey: TYAPSMFCSAKSOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for its binding affinity towards 5-hydroxytryptamine 3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MCERWXAJGGYGRM-HJOGWXRNSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonistic activity was determined by measuring the ability to inhibit superoxide production (stimulated by fMLF) using human neutrophils
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 542.7, ALogP 2.95, HBA 5, HBD 5, PSA 136.63, QED 0.23
Compound (SMILES): N[C@@H]1CCc2c(ccc(O)c2O)[C@H]1O
InChIKey: RJQPTDPYKKHYSV-VXNVDRBHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Compound was evaluated for beta adrenergic binding affinity towards beta-2 receptor of bovine lung
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 195.22, ALogP 0.4, HBA 4, HBD 4, PSA 86.71, QED 0.45
Compound (SMILES): O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1
InChIKey: LXANPKRCLVQAOG-NSHDSACASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 236.2, ALogP 0.64, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CC(C)N1CCOC(c2ccc(O)c(O)c2)C1
InChIKey: SUYJAACXNVNFGP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Compound was evaluated for beta adrenergic binding affinity towards beta-2 receptor of bovine lung
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 237.3, ALogP 1.88, HBA 4, HBD 2, PSA 52.93, QED 0.77
Compound (SMILES): CC(C)NC1CCc2cc(O)c(O)cc2[C@H]1O
InChIKey: OCSSSNKRNYLNAI-JLOHTSLTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Compound was evaluated for beta adrenergic binding affinity towards beta-2 receptor of bovine lung
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 237.3, ALogP 1.44, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccncc2)C1
InChIKey: LPGQJPQVXDUTFO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Percent inhibition of sorbitol accumulation in rat lens was measured
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 262.26, ALogP 0.8, HBA 5, HBD 1, PSA 79.73, QED 0.81
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1ccccc1)C2
InChIKey: JHAGNGFBQHOFEL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 254.34, ALogP 1.99, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1ccc(Cl)c(Cl)c1)C2
InChIKey: AGHASEULGKEPPP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.23, ALogP 3.3, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
InChIKey: JZUFKLXOESDKRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 at pH 7.5 by stopped flow CO2 hydration assay
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 297.75, ALogP -0.35, HBA 5, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIKey: ZZUFCTLCJUWOSV-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 2285 nM (pChEMBL 5.639999866485596)
Descriptors: MW 330.75, ALogP 1.89, HBA 5, HBD 3, PSA 122.63, QED 0.77
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4ccc5ccccc5c34)CC2)cc1
InChIKey: DUEAFIKCLDPEGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity was evaluated for the displacement of [3H]spiperone against bovine Dopamine receptor D2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): CC(C)c1ccc(C2NC(=O)c3cccnc3N2)cc1
InChIKey: UWKUUJNROWNYPA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 267.33, ALogP 3.06, HBA 3, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cc1
InChIKey: RCTWBEIFOZSNKC-MHZLTWQESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 489.64, ALogP 4.37, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YJEJKUQEXFSVCJ-WRFMNRASSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 584.84, ALogP 8.14, HBA 4, HBD 2, PSA 100.9, QED 0.24
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccccc1-c1ccc(F)cc12
InChIKey: JRGBXEJDIMXJAP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Sus scrofa
UniProt: P50578
Assay: Selectivity ratio measured as the IC50 ratio of aldehyde/aldose reductase values
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 268.25, ALogP 1.89, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1cccc(C(F)(F)F)c1)C2
InChIKey: ZTBLNWBSVGJVID-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 322.33, ALogP 3.01, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): COc1ccc(CC2CCc3nc(N)nc(N)c3C2)cc1
InChIKey: CUVTYUQTCAPKGY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 284.36, ALogP 2, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): O=C1CCCN1CC#CCN1CCCC1
InChIKey: RSDOPYMFZBJHRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membrane
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 206.29, ALogP 0.71, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIKey: WKSAUQYGYAYLPV-UHFFFAOYSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human placental HexB using MUGS substrate incubated for 1 to 2 hrs at pH 7.0 by spectrofluorometry
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 248.72, ALogP 2.52, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F
InChIKey: LUBHDINQXIHVLS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Evaluated for inhibition of Aldose reductase 2
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 357.35, ALogP 3.56, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCC1CCc2nc(N)nc(N)c2C1
InChIKey: MXKYJSLULQXXGG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 192.27, ALogP 1.16, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): COc1ccc(OC)c(CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: YGCBRLOKQASAIE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 314.39, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: JNMRHUJNCSQMMB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.32, ALogP 1.53, HBA 5, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): COc1cccc(CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: CMALOCWWCHGZIN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 284.36, ALogP 2, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): COc1ccccc1CC1CCc2nc(N)nc(N)c2C1
InChIKey: RPGDHRVHXACKGA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 284.36, ALogP 2, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIKey: LKBFFDOJUKLQNY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibition of Aldose reductase (AR) from rat lens (RL)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.2, ALogP 2.97, HBA 4, HBD 1, PSA 72.19, QED 0.74
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)C3=O
InChIKey: HQVBDUZROQMWRN-VXGBXAGGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for the antiviral activity against compound resistant virus isolate Y181C/K103N with amino acid changes in the HIV-1 reverse transcriptase (RT); ND means not determined
Measurement: EC50  40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 368.43, ALogP 4.53, HBA 5, HBD 0, PSA 65.74, QED 0.73
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: QPPBRPIAZZHUNT-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 264.31, ALogP 1.17, HBA 5, HBD 2, PSA 97.97, QED 0.81
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: SEEPANYCNGTZFQ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 250.28, ALogP 0.86, HBA 5, HBD 2, PSA 97.97, QED 0.79
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1ccsc1)C2
InChIKey: WAFODCNMOVYJTA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 260.37, ALogP 2.05, HBA 5, HBD 2, PSA 77.82, QED 0.87
Compound (SMILES): Clc1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: NRWWWLAGZMNIDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity was evaluated for the displacement of [3H]spiperone against bovine Dopamine receptor D2
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1cccs1)C2
InChIKey: KFAABLSTVOTSAU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 260.37, ALogP 2.05, HBA 5, HBD 2, PSA 77.82, QED 0.87
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(c1ccccc1)C2
InChIKey: LJOIZEJKRJKAPI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 240.31, ALogP 1.91, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIKey: IGYRPDIWSYGHMY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against rat kidney Aldehyde reductase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 261.28, ALogP 1.4, HBA 4, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnc4ncccn34)CC2)cc1
InChIKey: CFXIWIZPWMZACA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity was evaluated for the displacement of [3H]spiperone against bovine Dopamine receptor D2
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.82, ALogP 2.7, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnc4ccccn34)CC2)cc1
InChIKey: XDJRQBUUPPHLQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity was evaluated for the displacement of [3H]spiperone against bovine Dopamine receptor D2
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CC(C)C(=O)N(c1ccccc1)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: FFPMVAZTZYXUHW-IHGFCISLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human steroid 5-alpha-reductase type 2 in SW-13-transfected cells
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.67, ALogP 5.91, HBA 2, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
InChIKey: IUJDSEJGGMCXSG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.34, ALogP 1.35, HBA 3, HBD 2, PSA 58.2, QED 0.58