lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2ccccc2)c1
InChIKey: JYQPPEYHIYLTBZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 381.48, ALogP 3.11, HBA 7, HBD 2, PSA 98.46, QED 0.68
Compound (SMILES): CC1CCCN=C1N
InChIKey: KWOSGUYHQQCIGP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CC1CCN=C(N)C1
InChIKey: GGDLOMFAKKVDPT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CC1CCC(N)=NC1
InChIKey: OQYPAQURYOEEGO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CCCCCCCC/C(=C/Cn1oc(=O)n(CC(=O)O)c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1
InChIKey: XDAPMONGQKOOBA-QJOMJCCJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 643.66, ALogP 7.08, HBA 9, HBD 1, PSA 129.7, QED 0.13
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)n(CC(=O)O)c2=O)c2ccccc2)c1
InChIKey: VHUWUHDNOLTEMC-AFUMVMLFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required to inhibit PTPase activity, recombinant Protein Tyrosine Phosphatase 1b as the enzyme
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 607.54, ALogP 5.38, HBA 9, HBD 1, PSA 129.7, QED 0.22
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2ccccn2)c1
InChIKey: UKYBKKOFPSUPFF-MDWZMJQESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required to inhibit PTPase activity, recombinant Protein Tyrosine Phosphatase 1b as the enzyme at a concentration 2.5 uM. 
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.35, ALogP 2.21, HBA 6, HBD 1, PSA 90.12, QED 0.74
Compound (SMILES): CCCCc1oc2ccccc2c1Cc1cccc(/C(C)=C/Cn2oc(=O)[nH]c2=O)c1
InChIKey: QCEFMNARTINCQJ-GHRIWEEISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.49, ALogP 4.91, HBA 5, HBD 1, PSA 81.14, QED 0.44
Compound (SMILES): CCCCCCCC/C(=C\Cn1oc(=O)n(CC(=O)O)c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1
InChIKey: XDAPMONGQKOOBA-HAVVHWLPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 643.66, ALogP 7.08, HBA 9, HBD 1, PSA 129.7, QED 0.13
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(Cl)c(Cl)c3)cccc2n1
InChIKey: XUXCHDQNUCJTLR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.24, ALogP 4.25, HBA 5, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): Nc1nc(N)c2c(Cl)c(Cl)ccc2n1
InChIKey: MKUYNZIAFJYAGJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 229.07, ALogP 2.1, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2O)CC1
InChIKey: FKFNPTZCZKTCNF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 244.3, ALogP 1.09, HBA 5, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): Nc1nc(N)c2cc(CNC(=O)Cc3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: ZCGHSWKMSXXABB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.25, ALogP 2.96, HBA 5, HBD 3, PSA 106.92, QED 0.65
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1
InChIKey: MMFKOLPHNNHIDJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 285.27, ALogP 1.89, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): Nc1nc(N)c2c(Cl)c(NC(=O)Cc3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: ZVXOJOBGUPIVTO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.67, ALogP 3.94, HBA 5, HBD 3, PSA 106.92, QED 0.62
Compound (SMILES): Cc1c(NC(=O)Cc2ccc(Cl)cc2)ccc2nc(N)nc(N)c12
InChIKey: WVFXIZUNABNAHT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 341.8, ALogP 2.94, HBA 5, HBD 3, PSA 106.92, QED 0.68
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(Br)cc1
InChIKey: LLRTYNPSGQWCLZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 296.17, ALogP 1.63, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccccc1
InChIKey: VMVKLCXTXSSZSI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 217.28, ALogP 0.87, HBA 5, HBD 2, PSA 80, QED 0.73
Compound (SMILES): N=C(N)N/N=C/c1c(Cl)cccc1Cl
InChIKey: WDZVGELJXXEGPV-YIXHJXPBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.09, ALogP 1.81, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): C[C@@H](N)Cc1c2ccoc2cc2ccoc12.Cl
InChIKey: NEXBRZPFGXOCSI-DDWIOCJRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 215.25, ALogP 3.07, HBA 3, HBD 1, PSA 52.3, QED 0.71
Compound (SMILES): C[C@H](N)Cc1c2c(c(C(F)(F)F)c3c1OCC3)OCC2.Cl
InChIKey: DHIOYGIRMDZYNH-FJXQXJEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 287.28, ALogP 2.46, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): C[C@@H](N)Cc1c2c(cc3c1OCC3)OCC2.Cl
InChIKey: KEKIDFAUAVEEKV-DDWIOCJRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 219.28, ALogP 1.45, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): COc1cc2cc3c(O)ncnc3nc2cc1OC
InChIKey: HBQHIWWRSRCJSI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cellular oncogene pp60 c-src
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 257.25, ALogP 1.9, HBA 6, HBD 1, PSA 77.36, QED 0.71
Compound (SMILES): O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIKey: WIIZWVCIJKGZOK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.13, ALogP 0.91, HBA 5, HBD 3, PSA 112.7, QED 0.41
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: IEDVJHCEMCRBQM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 290.32, ALogP 1.26, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: NCEXYHBECQHGNR-QZQOTICOSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 398.4, ALogP 3.7, HBA 7, HBD 3, PSA 141.31, QED 0.54
Compound (SMILES): CCCC/C(=C\Cn1oc(=O)n(CC(=O)O)c1=O)c1cccc(OCc2cc(Cl)cc(Cl)c2)c1
InChIKey: GJDGRPANGSKGGU-CAOOACKPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required to inhibit PTPase activity, recombinant Protein Tyrosine Phosphatase 1b as the enzyme
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 507.37, ALogP 4.85, HBA 7, HBD 1, PSA 103.67, QED 0.4
Compound (SMILES): CC(=O)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: DOCQHCJQUGBQGZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.31, ALogP 1.07, HBA 6, HBD 2, PSA 97.07, QED 0.78
Compound (SMILES): Cc1c(NC(=O)Cc2ccc(Cl)c(Cl)c2)ccc2nc(N)nc(N)c12
InChIKey: CERIHBDDMDRFHT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 376.25, ALogP 3.59, HBA 5, HBD 3, PSA 106.92, QED 0.65
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(I)c1
InChIKey: BBDVJFGPASAVDW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 343.17, ALogP 1.48, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): Cc1c(NC(=O)Cc2cccc(Br)c2)ccc2nc(N)nc(N)c12
InChIKey: HVQOHFXDIDJHBH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 386.25, ALogP 3.05, HBA 5, HBD 3, PSA 106.92, QED 0.64
Compound (SMILES): Nc1nc(N)c2c(S(=O)(=O)c3ccc(Cl)c(Cl)c3)cccc2n1
InChIKey: ZOXWSKCXHUNNBO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 369.23, ALogP 2.93, HBA 6, HBD 2, PSA 111.96, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: IGQDOFBDHKOXGN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.34, ALogP 1.05, HBA 7, HBD 2, PSA 106.3, QED 0.81
Compound (SMILES): Cc1ccc2nc(N)nc(N)c2c1
InChIKey: LSNYLNXZYSKOGM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 174.21, ALogP 1.1, HBA 4, HBD 2, PSA 77.82, QED 0.63
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(S(N)(=O)=O)cc1
InChIKey: PPUWUEGHKDJOBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.36, ALogP -0.48, HBA 7, HBD 3, PSA 140.16, QED 0.68
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(Br)c1
InChIKey: KOOABGSEBLNWKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate after 180 secs by spectrophotometric analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 296.17, ALogP 1.63, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: VRXFDHXUFJMNEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 289.38, ALogP 2.05, HBA 6, HBD 2, PSA 89.23, QED 0.81
Compound (SMILES): Nc1nc(N)c2cc(Sc3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: BFQQHTILCQZRGX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 336.34, ALogP 3.96, HBA 5, HBD 2, PSA 77.82, QED 0.74
Compound (SMILES): C[C@H](N)Cc1c2c(cc3c1OCC3)OCC2.Cl
InChIKey: KEKIDFAUAVEEKV-QRPNPIFTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 219.28, ALogP 1.45, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): COc1noc2c1CN(Cc1ccccc1)CC2.Cl
InChIKey: VDZUHIZCJRYPOR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.29, ALogP 2.24, HBA 4, HBD 0, PSA 38.5, QED 0.83
Compound (SMILES): Nc1nc(N)c2cc(C=O)ccc2n1
InChIKey: DGBLFFZFXKTSMW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 188.19, ALogP 0.61, HBA 5, HBD 2, PSA 94.89, QED 0.64
Compound (SMILES): CCC(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O
InChIKey: CJIDAJDLTKDLOL-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 295.4, ALogP 2.32, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2cc(Cl)cc(Cl)c2)c1
InChIKey: QGJSNQWXCZEZBL-LZYBPNLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant Protein-tyrosine phosphatase 1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 449.33, ALogP 5.29, HBA 5, HBD 1, PSA 77.23, QED 0.48
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccccc2)cc1
InChIKey: HUTXUOTUXFTILM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 323.4, ALogP 2.45, HBA 6, HBD 2, PSA 89.23, QED 0.9
Compound (SMILES): O=c1ccc2ccccc2o1
InChIKey: ZYGHJZDHTFUPRJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 146.14, ALogP 1.79, HBA 2, HBD 0, PSA 30.21, QED 0.53
Compound (SMILES): CCCC/C(=C\Cn1oc(=O)n(CC(=O)O)c1=O)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1
InChIKey: DZHJLTJPXXFIFK-OVCLIPMQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required to inhibit PTPase activity, recombinant Protein Tyrosine Phosphatase 1b as the enzyme
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 493.34, ALogP 5.06, HBA 7, HBD 1, PSA 103.67, QED 0.42
Compound (SMILES): Nc1nc(N)c2cc([S+]([O-])c3ccc4ccccc4c3)ccc2n1
InChIKey: QSWGIUCUSOBPPC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 334.4, ALogP 3.11, HBA 5, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): Nc1nc(N)c2cc(Sc3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: QNNPAYVFMMNZIX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.24, ALogP 4.25, HBA 5, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): N#Cc1ccc2nc(N)nc(N)c2c1
InChIKey: FGNJZOQLZLEBME-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 185.19, ALogP 0.67, HBA 5, HBD 2, PSA 101.61, QED 0.63
Compound (SMILES): Nc1nc(N)c2ccccc2n1
InChIKey: XELRMPRLCPFTBH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 160.18, ALogP 0.79, HBA 4, HBD 2, PSA 77.82, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCS(=O)(=O)c1ccccc1
InChIKey: OHBZCWHVSCNTPY-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: The inhibitory activity by using FK506 binding protein 12 SPA binding assay.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 1.61, HBA 6, HBD 0, PSA 97.82, QED 0.54
Compound (SMILES): Nc1nc(N)c2cc(Br)ccc2n1
InChIKey: UECFPEVPPFMFOS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.08, ALogP 1.56, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCc2ccccc2)c1
InChIKey: NWKSIOXQSXRKQV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 323.4, ALogP 2.45, HBA 6, HBD 2, PSA 89.23, QED 0.9
Compound (SMILES): CNc1ncnc2c1ncn2Cc1ccccc1F
InChIKey: MZABAGHILOTTOD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 257.27, ALogP 2.06, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)O
InChIKey: BSYNRYMUTXBXSQ-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 180.16, ALogP 1.31, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: NJKVDHNCZXNKGW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 392.29, ALogP 3.76, HBA 6, HBD 2, PSA 89.23, QED 0.83
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)[nH]c2=O)C(C)(C)C)c1
InChIKey: MAERPRHUIYHNNX-MTJSOVHGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity in rat hepatic membrane at a concentration of 50 uM using pNPP as the substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 529.52, ALogP 5.82, HBA 7, HBD 1, PSA 103.26, QED 0.32
Compound (SMILES): Oc1ncnc2c1Cc1ccccc1N2
InChIKey: FMQJHZGHPBKACC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cellular oncogene pp60 c-src
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 199.21, ALogP 1.83, HBA 4, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncn(C)c(=O)c1C2
InChIKey: ZTVYMXRRHFGHRV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cellular oncogene pp60 c-src
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 273.29, ALogP 1.45, HBA 6, HBD 1, PSA 65.38, QED 0.77
Compound (SMILES): C/C(=C\Cc1nnn[nH]1)c1cccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)c1
InChIKey: STPUZSKIOBUIEH-MKMNVTDBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required to inhibit PTPase activity, recombinant Protein Tyrosine Phosphatase 1b as the enzyme
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 471.44, ALogP 5.29, HBA 7, HBD 1, PSA 98.95, QED 0.37
Compound (SMILES): CC(C)CC(=O)C(=O)N1CCC[C@H]1C(=O)OC(C)CN1CCCCC1
InChIKey: OPGQTAQGNTWVTA-LYKKTTPLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: The inhibitory activity by using FK506 binding protein 12 SPA binding assay.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.01, HBA 5, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2)c1
InChIKey: JSJNHKLVZUNIDQ-HEHNFIMWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required to inhibit PTPase activity, recombinant Protein Tyrosine Phosphatase 1b as the enzyme
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 591.59, ALogP 7.32, HBA 7, HBD 1, PSA 103.26, QED 0.17
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2noc(-c3ccccc3)n2)c1
InChIKey: YUOKJCWKJADVQY-GXDHUFHOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.4, ALogP 2.86, HBA 8, HBD 1, PSA 116.15, QED 0.5
Compound (SMILES): C/C(=C\c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)Cn1oc(=O)[nH]c1=O
InChIKey: JTRNAMLFQVOYJP-GXDHUFHOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity in rat hepatic membrane at a concentration of 50 uM using pNPP as the substrate
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 487.43, ALogP 4.79, HBA 7, HBD 1, PSA 103.26, QED 0.4
Compound (SMILES): Nc1nc(N)c2c(Cl)c(Br)ccc2n1
InChIKey: KAYJWKLTTFBJLE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 273.52, ALogP 2.21, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc4ccccc4c3)cccc2n1
InChIKey: ZUUKBKAAIZGEMF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 332.43, ALogP 4.24, HBA 5, HBD 2, PSA 77.82, QED 0.55
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCCOCC2CCC2)cc1.O=C(O)C(=O)O
InChIKey: LGLMESRKGUYEPC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 335.49, ALogP 3.17, HBA 4, HBD 2, PSA 50.72, QED 0.58
Compound (SMILES): Nc1nc2ccccc2c(=O)[nH]1
InChIKey: SDTFBAXSPXZDKC-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase catalytic subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXR0
Assay: Inhibition of TGT
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 161.16, ALogP 0.51, HBA 3, HBD 2, PSA 71.77, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)c1
InChIKey: WJHBDAIAIDOONY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 428.92, ALogP 2.81, HBA 7, HBD 2, PSA 109.54, QED 0.76
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCCc2nc(-c3ccccc3)oc2C)c1
InChIKey: CYPPTBULVATBJE-LFIBNONCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 433.46, ALogP 3.82, HBA 7, HBD 1, PSA 103.26, QED 0.45
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(S(N)(=O)=O)c1
InChIKey: HLHOSDQNPZMKJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 296.36, ALogP -0.48, HBA 7, HBD 3, PSA 140.16, QED 0.68
Compound (SMILES): CCCCCCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1
InChIKey: MRHUFVHJRMXAEO-OQKWZONESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 585.62, ALogP 7.53, HBA 7, HBD 1, PSA 103.26, QED 0.15
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: LTSQDQVTNREIAO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 334.21, ALogP 3.71, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): Cc1cccc2nc(N)nc(N)c12
InChIKey: SOYZWGONXBBNMQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 174.21, ALogP 1.1, HBA 4, HBD 2, PSA 77.82, QED 0.63
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: ZEWQUBUPAILYHI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spiperone from rat striatal membrane
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12
InChIKey: MUMGGOZAMZWBJJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2)c1
InChIKey: XBMXYHRZRAJSKO-NBVRZTHBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 549.51, ALogP 6.15, HBA 7, HBD 1, PSA 103.26, QED 0.25
Compound (SMILES): Cc1c(NC(=O)Cc2ccc3ccccc3c2)ccc2nc(N)nc(N)c12
InChIKey: KEPOCWFLNXEPAU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 357.42, ALogP 3.44, HBA 5, HBD 3, PSA 106.92, QED 0.52
Compound (SMILES): Nc1nc(N)c2c(Cl)c(NC(=O)Cc3ccc4ccccc4c3)ccc2n1
InChIKey: MRONCCFANRQOIT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.83, ALogP 3.78, HBA 5, HBD 3, PSA 106.92, QED 0.5
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: UTPYMBSUSZURCI-LFYBBSHMSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro concentration required for inhibition of tissue type plasminogen activator by plasminogen activator inhibitor-1 at concentration 25 um
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 474.36, ALogP 4.85, HBA 5, HBD 1, PSA 77.23, QED 0.52
Compound (SMILES): CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(CC)CC
InChIKey: XBVYEKYLTSWRCK-MRXNPFEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 352.4, ALogP 5.51, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CC[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC
InChIKey: LOVUSVPDJMJWAS-NOZJJQNGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.84
Compound (SMILES): Nc1ccc2nc(N)nc(N)c2c1
InChIKey: LJBWEZVYRBKOCI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 175.2, ALogP 0.38, HBA 5, HBD 3, PSA 103.84, QED 0.5
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
InChIKey: NWIUTZDMDHAVTP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding to Beta-1 adrenergic receptor in dog heart
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1
InChIKey: ZXCVERXQQVVQAS-RIYZIHGNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity in rat hepatic membrane at a concentration of 50 uM using pNPP as the substrate
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 435.31, ALogP 5.5, HBA 5, HBD 1, PSA 77.23, QED 0.51
Compound (SMILES): CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(Oc2ccc(C)cc2)c1
InChIKey: MNRANRDCKDZOBW-GHRIWEEISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 380.44, ALogP 4.5, HBA 5, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1O
InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibitory activity against binding of [125I]IMSB to amyloid beta in brain
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCSCC2CCC2)cc1
InChIKey: RMBHCLXFPKGGOX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 337.53, ALogP 3.5, HBA 4, HBD 2, PSA 41.49, QED 0.61
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
InChIKey: QQBDLJCYGRGAKP-FOCLMDBBSA-N
Target: Flavin reductase (NADPH) (SINGLE PROTEIN), Homo sapiens
UniProt: P30043
Assay: Binding affinity to human N-terminal His6-tagged and thrombin cleavage fused BLVRB expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 302.24, ALogP 2.91, HBA 6, HBD 4, PSA 139.78, QED 0.64
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP12177 from beta1 adrenoreceptor in Rattus norvegicus (rat) cerebral cortex by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): NC(=O)c1ccccc1
InChIKey: KXDAEFPNCMNJSK-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 121.14, ALogP 0.79, HBA 1, HBD 1, PSA 43.09, QED 0.59
Compound (SMILES): Nc1nc(N)c2cc(NC(=O)Cc3ccc4ccccc4c3)ccc2n1
InChIKey: FUIQKBMIYCFQGZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.39, ALogP 3.13, HBA 5, HBD 3, PSA 106.92, QED 0.53
Compound (SMILES): CCc1nc(O)c2c(n1)Nc1ccccc1C2
InChIKey: RKNIWFVSGHMSHJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cellular oncogene pp60 c-src
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 227.27, ALogP 2.39, HBA 4, HBD 2, PSA 58.04, QED 0.67
Compound (SMILES): C/C(=C\CC1OC(=O)NC1=O)c1cccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)c1
InChIKey: RTYQRACVLWMXIE-MKMNVTDBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 502.45, ALogP 5.56, HBA 7, HBD 1, PSA 99.89, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: DURULFYMVIFBIR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 266.34, ALogP 1.38, HBA 4, HBD 3, PSA 70.59, QED 0.7
Compound (SMILES): C/C(=C\CN1CC(=O)NC1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1
InChIKey: MUHBNIGTDFFPDL-XNTDXEJSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 485.46, ALogP 5.2, HBA 5, HBD 1, PSA 84.67, QED 0.47
Compound (SMILES): CC[C@H]1C[C@@H](C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: URGLGYJDBXOZEI-BDAKNGLRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 310.32, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: WYAFMPZRSBYLJU-YSCZUZPKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 2348.77
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOC2CCCCC2)cc1
InChIKey: PDZZIEFEMVIIPQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 335.49, ALogP 3.32, HBA 4, HBD 2, PSA 50.72, QED 0.69
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1ccccc1OCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C
InChIKey: MTWRSUVODYRDHY-SDNWHVSQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 487.43, ALogP 4.79, HBA 7, HBD 1, PSA 103.26, QED 0.4
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)[nH]c2=O)c2ccc(Cl)cc2)c1
InChIKey: FVWNOIWMWFZLBS-ZMOGYAJESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity in rat hepatic membrane at a concentration of 50 uM using pNPP as the substrate
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 583.95, ALogP 6.48, HBA 7, HBD 1, PSA 103.26, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: GICIEWSZBYZVJP-DBUFIZNQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 2363.74
Compound (SMILES): O=c1c(-c2ccc(O)cc2O)coc2cc(O)cc(O)c12
InChIKey: GSSOWCUOWLMMRJ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06760
Assay: Inhibitory effect of compound on the release of Beta-glucuronidase in rat neutrophils stimulated with fMLP/CB
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): NCc1ccc2nc(N)nc(N)c2c1
InChIKey: UZVZMGNVBKHJKH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 189.22, ALogP 0.25, HBA 5, HBD 3, PSA 103.84, QED 0.6
Compound (SMILES): Nc1nc(N)c2cc(Cl)ccc2n1
InChIKey: ZMQPXDMCQOHVLV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 194.62, ALogP 1.45, HBA 4, HBD 2, PSA 77.82, QED 0.67
Compound (SMILES): CCCCc1oc2ccccc2c1COc1cccc(/C(C)=C/Cn2oc(=O)[nH]c2=O)c1
InChIKey: RRTCWSDHRZBKEL-GHRIWEEISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity in rat hepatic membrane at a concentration of 50 uM using pNPP as the substrate
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 434.49, ALogP 4.9, HBA 6, HBD 1, PSA 90.37, QED 0.4
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): COc1ccc2c(c1)Nc1ncnc(O)c1C2
InChIKey: QTDFLYWPHIGGCP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cellular oncogene pp60 c-src
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 229.24, ALogP 1.84, HBA 5, HBD 2, PSA 67.27, QED 0.67
Compound (SMILES): COc1ccc2c(c1)Cc1c(O)ncnc1N2
InChIKey: IBPATLMMISTHOM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cellular oncogene pp60 c-src
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 229.24, ALogP 1.84, HBA 5, HBD 2, PSA 67.27, QED 0.67
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: AXIUXECRTOGILY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 251.72, ALogP 1.53, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CC(C)(C)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: HRDHEUBWDVJRHA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 273.38, ALogP 2.17, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOC2CCCC2)cc1
InChIKey: SCYPZOOXJIXOSC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atria
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 321.46, ALogP 2.93, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3cccc(OC)c3)c(=O)n21)B1OC2CC3CC(C3(C)C)[C@@]2(C)O1
InChIKey: WVBPRLURAGXADI-ZJEWCNDUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against HCV NS3 protease.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 749.16
Compound (SMILES): COC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: DTIUMMFQQKUZBT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 275.31, ALogP 0.66, HBA 7, HBD 2, PSA 106.3, QED 0.77