lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(Cl)cc1
InChIKey: PNZRYJNQFXMDNY-DMCQDZEQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 796.41, ALogP 4.36, HBA 8, HBD 7, PSA 203.64, QED 0.09
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(c1ccccc1)C(O)c1ccccc1
InChIKey: XISJEIAEBUULQA-DKTARQFNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 868.09, ALogP 4.98, HBA 9, HBD 8, PSA 223.87, QED 0.05
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)c1ccc2ccccc2c1
InChIKey: FCXGXFYPZHSKTG-LKSYIKKFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 826.05, ALogP 5.42, HBA 8, HBD 7, PSA 203.64, QED 0.06
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1ccccc1)c1ccccc1
InChIKey: RDIHBRMRBRGJRM-KNNFAOMSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 852.09, ALogP 5.49, HBA 8, HBD 7, PSA 203.64, QED 0.05
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: AXRCEOKUDYDWLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 515.62, ALogP 4.93, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: JRTIDHTUMYMPRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
Compound (SMILES): Nc1nc(O)c2[nH]cc(C3=CCCCC3)c2n1
InChIKey: VWZFXCVUFKBULH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase from calf spleen in 50 mM phosphate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 230.27, ALogP 2.2, HBA 4, HBD 3, PSA 87.82, QED 0.7
Compound (SMILES): Nc1nc(O)c2[nH]cc(C3CCCCC3)c2n1
InChIKey: ROKDRQZSBSPKDT-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM phosphate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 232.29, ALogP 2.29, HBA 4, HBD 3, PSA 87.82, QED 0.7
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: HSZKRMBOKKRAQJ-RHVSCQTASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 845.1, ALogP 4.17, HBA 9, HBD 7, PSA 206.88, QED 0.08
Compound (SMILES): Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O
InChIKey: NAIJOBGUXRHQJW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 282.13, ALogP 0.44, HBA 4, HBD 5, PSA 139.98, QED 0.5
Compound (SMILES): Cc1ccnc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: BAYFWSDXNJQZPY-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 282.13, ALogP 0.44, HBA 4, HBD 5, PSA 139.98, QED 0.5
Compound (SMILES): c1ccc(CCCNC2CCc3ccccc3CC2)cc1
InChIKey: XMCZQFIGXDUMNK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to Sigma opioid receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 279.43, ALogP 4.16, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): CC(Cc1ccc(Cl)c(Cl)c1)NCCCc1ccccc1
InChIKey: KSXRUVUAKCZJMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro binding affinity at PCP binding site of Sigma opioid receptor using (+)-[3H]-NANM as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.28, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CN1CCC(n2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: HCJOTKSJPHFVJC-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.5, ALogP 3.96, HBA 4, HBD 2, PSA 70.13, QED 0.49
Compound (SMILES): CC(C)N1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: KQUBTSBQLPIFSM-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.59, ALogP 4.75, HBA 5, HBD 1, PSA 59.27, QED 0.44
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ZQZLNUMNWMAXIZ-GCJLEDGASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor in presence of 120 mM NaCl and 50 micro M Gpp(NH)p
Measurement: Ki = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: FKIGXRKDASCJOU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity at human Alpha-1B adrenergic receptor.
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 423.9, ALogP 2.65, HBA 5, HBD 2, PSA 77.13, QED 0.53
Compound (SMILES): CCN1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: ARKNUCQRPYIUMU-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.56, ALogP 4.36, HBA 5, HBD 1, PSA 59.27, QED 0.47
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(C(=O)OC(C)(C)C)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: FZXZDHDSQPECTD-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 524.62, ALogP 5.27, HBA 6, HBD 1, PSA 85.57, QED 0.37
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: OIVBEDQUKPTTRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta4 using [3H]epibatidine
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 457.45, ALogP 5.51, HBA 4, HBD 0, PSA 32.26, QED 0.54
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCS3)c2n1
InChIKey: YYFKQPPPFQYGFO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM phosphate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 250.33, ALogP 1.68, HBA 5, HBD 3, PSA 87.82, QED 0.75
Compound (SMILES): Nc1nc(O)c2[nH]c(N)c(CC3CCCCC3)c2n1
InChIKey: GSXPTTGZKTYVMY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 1471 nM (pChEMBL 5.829999923706055)
Descriptors: MW 261.33, ALogP 1.95, HBA 5, HBD 4, PSA 113.84, QED 0.66
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1.CS(=O)(=O)O
InChIKey: DUHQBKLTAVUXFF-FERBBOLQSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: UHAHXGLMAJNEAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta4 using [3H]epibatidine
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 555.64, ALogP 8.25, HBA 4, HBD 0, PSA 32.26, QED 0.18
Compound (SMILES): CC(Cc1ccc(I)cc1)NCCCc1ccccc1
InChIKey: NVVHZMXNPUHEAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro binding affinity at PCP binding site of sigma-opioid receptors using (+)-[3H]-MK-801 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.29, ALogP 4.44, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): COc1ccc(CC(C)NCCCc2ccccc2)cc1
InChIKey: PSDOCJRHKUVMFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro binding affinity at PCP binding site of sigma-opioid receptors using (+)-[3H]-MK-801 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.42, ALogP 3.85, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccc5)C4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XHECFEYKUWOZIT-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 500.6, ALogP 5.15, HBA 5, HBD 1, PSA 59.27, QED 0.34
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCC(C(F)(F)F)C3)c2n1
InChIKey: SBRMCLIMRSOKFU-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM phosphate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 314.31, ALogP 3.16, HBA 4, HBD 3, PSA 87.82, QED 0.79
Compound (SMILES): c1ccc(CCCNC2Cc3ccccc3C2)cc1
InChIKey: HQOMLTLQWBDVRA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 251.37, ALogP 3.38, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: PYBMKRHZPPJSPO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta4 using [3H]epibatidine
Measurement: Ki = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 499.53, ALogP 6.68, HBA 4, HBD 0, PSA 32.26, QED 0.28
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: GNZNWWVDCDZZJR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta4
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 443.42, ALogP 5.12, HBA 4, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCCC3)c2n1
InChIKey: ZEWVUZXPYBZKSJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM phosphate
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 246.31, ALogP 2.37, HBA 4, HBD 3, PSA 87.82, QED 0.76
Compound (SMILES): O=C1CC(c2ccc3c(c2)OCO3)CN1
InChIKey: TUCXDHYZZAZWLO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 205.21, ALogP 1.02, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CC1CCCC(Cc2c[nH]c3c(O)nc(N)nc23)C1
InChIKey: YUGANDNTRSYZMH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 260.34, ALogP 2.61, HBA 4, HBD 3, PSA 87.82, QED 0.77
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCC3)c2n1
InChIKey: YFJGSWQEEMSQEI-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 232.29, ALogP 1.98, HBA 4, HBD 3, PSA 87.82, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)c3c(c4ccccc4n3C)n(C)c2=O)CC1
InChIKey: PORQJIBOYVIPCB-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.54, ALogP 2.02, HBA 8, HBD 0, PSA 64.64, QED 0.47
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(CC5CC5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: VYXIZKJRRNWQAK-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.6, ALogP 4.75, HBA 5, HBD 1, PSA 59.27, QED 0.42
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)C(O)c1ccccc1
InChIKey: KSHOHCPWQBYETG-RCSGAXFDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 806.02, ALogP 3.62, HBA 9, HBD 8, PSA 223.87, QED 0.08
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
InChIKey: WOZSCQDILHKSGG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.48, ALogP 2.7, HBA 13, HBD 1, PSA 166.98, QED 0.21
Compound (SMILES): C=C1c2ccccc2CC(NC(=O)[C@H](CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c2ccccc21
InChIKey: JPVWOKQLLOKBLS-PWNZBVGMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 876.11, ALogP 5.86, HBA 8, HBD 7, PSA 203.64, QED 0.06
Compound (SMILES): O=C1NCC2(CN3CCC2CC3)O1
InChIKey: TYAGAVRSOFABFO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: binding affinity in rat hippocampi against alpha7 nicotinic receptor
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 182.22, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)c1ccccc1
InChIKey: QMSOVNSNYWLMDM-CBHLHXOBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 775.99, ALogP 4.26, HBA 8, HBD 7, PSA 203.64, QED 0.09
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCNCC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: RELJBNLDXPSLLS-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.5, ALogP 3.62, HBA 5, HBD 2, PSA 68.06, QED 0.49
Compound (SMILES): Nc1ccc(CC(O)(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: BRTBLZVYDKNGQX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 297.14, ALogP -0.19, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): CS(=O)(=O)N(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1
InChIKey: HOSIVTBRRYYOOH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 303.3, ALogP -0.14, HBA 6, HBD 2, PSA 129.85, QED 0.43
Compound (SMILES): O=S(=O)(NO)c1ccccc1
InChIKey: BRMDATNYMUMZLN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 173.19, ALogP 0.35, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MOHDKNTXJIGORP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 577.6, ALogP 2.11, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)N(CC(=O)NO)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: MHGISLAIZQKUNW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 577.6, ALogP 2.11, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)NO
InChIKey: CNZGQRARNYMASL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 598.02, ALogP 2.45, HBA 9, HBD 4, PSA 205.12, QED 0.15
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: GHHVNOZFZMDYFQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 707.32, ALogP 5.2, HBA 6, HBD 2, PSA 129.85, QED 0.13
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NO
InChIKey: HSJPSXSXQYYJSY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.36, ALogP 2.43, HBA 10, HBD 2, PSA 181.99, QED 0.26
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)Sc1ccccc1[N+](=O)[O-])NO
InChIKey: KOFNJKLYWDTWHZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.37, ALogP 2.52, HBA 8, HBD 2, PSA 138.85, QED 0.31
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: NOYXCNRQZBBVGT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 577.6, ALogP 2.11, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: CRTLLTFVYOUDFN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 402.41, ALogP 4.47, HBA 3, HBD 5, PSA 135.29, QED 0.19
Compound (SMILES): CCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: SXBDBOGSDLDYIY-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 332.27, ALogP 2.52, HBA 3, HBD 5, PSA 135.29, QED 0.29
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O
InChIKey: BNMYZGAZFGNKTH-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against Leishmania major Farnesyl-diphosphatesynthase (FPP synthase)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 302.55, ALogP 0.79, HBA 4, HBD 5, PSA 139.98, QED 0.51
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc2ccccc12)NO
InChIKey: HHSADBHNZPOTTJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 394.39, ALogP 3.29, HBA 5, HBD 3, PSA 124.81, QED 0.34
Compound (SMILES): CCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: NSCPCMXKWUFFNL-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.24, ALogP 2.13, HBA 3, HBD 5, PSA 135.29, QED 0.31
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: UNNCSLBEGAGSLK-JCZOTTNSSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1177.47
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccncc1)P(=O)(O)O
InChIKey: ZWHKKFUMEGWCKH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against FPPS in Leishmania major
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIKey: IIDJRNMFWXDHID-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): CCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: ITCAYUFDTCVNTE-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 19940 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.19, ALogP 1.35, HBA 3, HBD 5, PSA 135.29, QED 0.34
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)Sc1ccc([N+](=O)[O-])cc1)NO
InChIKey: DCSHLVVGHNRVCO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.37, ALogP 2.52, HBA 8, HBD 2, PSA 138.85, QED 0.31
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)c(Cl)c1)NO
InChIKey: PCQHVURJJBFBQG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.22, ALogP 3.44, HBA 5, HBD 3, PSA 124.81, QED 0.38
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)NC1=O
InChIKey: HUDNCNKRBYKWKH-HGYOODBQSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1146.24
Compound (SMILES): CCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: KKVZONPEMODBBG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 346.3, ALogP 2.91, HBA 3, HBD 5, PSA 135.29, QED 0.27
Compound (SMILES): CCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: LBPHBRVNBKGYTP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 262.13, ALogP 0.57, HBA 3, HBD 5, PSA 135.29, QED 0.35
Compound (SMILES): CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: IJEGNOYPWRBKAE-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 276.16, ALogP 0.96, HBA 3, HBD 5, PSA 135.29, QED 0.34
Compound (SMILES): Cc1cccc(NC(P(=O)(O)O)P(=O)(O)O)n1
InChIKey: PUHGLMILUJLANU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 282.13, ALogP 0.44, HBA 4, HBD 5, PSA 139.98, QED 0.5
Compound (SMILES): O=P(O)(O)C(Nc1cccnc1)P(=O)(O)O
InChIKey: IFOAJHQSAXHBDS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 268.1, ALogP 0.13, HBA 4, HBD 5, PSA 139.98, QED 0.49
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: GCUVZFXQQBLWJG-KITQEZLCSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1163.82
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: GCUVZFXQQBLWJG-CKUVSZACSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1163.82
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1)NO
InChIKey: DYSNZNGQZPYHHP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 581.56, ALogP 1.94, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: IHVRWFJGOIWMGC-NSCUHMNNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 242.27, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): O=C1C=CC(=O)c2ccccc21
InChIKey: FRASJONUBLZVQX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human recombinant Pin1 using Suc-AEPF-NH-Np as substrate by alpha-chymotrypsin based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 158.16, ALogP 1.62, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): CCC12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)C2C
InChIKey: SEJUQQOPVAUETF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 form kappa opioid receptor in guinea pig brain
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): O=c1ccc2ccc3occc3c2o1
InChIKey: XDROKJSWHURZGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): NC[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-QMMMGPOBSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): COc1cc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: DQLHWXMDFBDATJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-CLRIEMFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]- mazindol as radioligand in rat striatal membranes
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWTNPBWLLIMQHL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.67, ALogP 5.51, HBA 4, HBD 3, PSA 81, QED 0.34
Compound (SMILES): COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: PIKOPKOXFNIUMO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Concentration inhibiting Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: FEFFZKPQSVTBAY-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 341.43, ALogP 3.77, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1
InChIKey: WMPRRSYNQDCNCE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity against nociceptin produced [35S]GTP-gamma-S, binding to Opioid receptor like 1 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.58, HBA 4, HBD 1, PSA 41.29, QED 0.8
Compound (SMILES): O=c1cc(O)c2ccccc2o1
InChIKey: VXIXUWQIVKSKSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(CNc3cc(Cl)c(Cl)c(Cl)c3)ccc2n1
InChIKey: JBJCNGDWWRTSBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 369.64, ALogP 3.76, HBA 6, HBD 3, PSA 102.74, QED 0.61
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1O
InChIKey: HAVWRBANWNTOJX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 208.17, ALogP 1.21, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): CN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O
InChIKey: SWAWYMIKGOHZMR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 by fluorescent deacetylase assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 341.37, ALogP 3.56, HBA 2, HBD 2, PSA 68.96, QED 0.55
Compound (SMILES): O=C/C=C/c1ccccc1
InChIKey: KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 132.16, ALogP 1.9, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): O=C(CCCc1ccccc1)NO
InChIKey: UPHXPXYRKPCXHK-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 179.22, ALogP 1.51, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): CN(C(=O)Cc1cccc(N=[N+]=[N-])c1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LOWQBFZDOLMGGU-XJIZABAQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Tested for inhibition constant determined from vasopressin induced inositol phosphates accumulation performed on WRK1 cell line of V1a receptor subtype
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1315.46
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc4ccccc34)ccc2n1
InChIKey: UHHPRQVHWBEBHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 229.99 nM (pChEMBL 6.639999866485596)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: GGKXIITZBSPCQP-ZPACJLJISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of marmoset plasma renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 730.03, ALogP 4.9, HBA 7, HBD 5, PSA 170.35, QED 0.12
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1C
InChIKey: NGMDVFNUKCVJLD-DSPLJNTKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 466.54, ALogP 1.85, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): CN(C(=O)CCc1ccc(N=[N+]=[N-])cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LONVIEZKUWPIMS-COQAPAFSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Tested for inhibition constant determined from vasopressin induced inositol phosphates accumulation performed on WRK1 cell line of V1a receptor subtype
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1329.49
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccccc3Cl)ccc2n1
InChIKey: UXOVXFBHRPRGRY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 529.66 nM (pChEMBL 6.28000020980835)
Descriptors: MW 300.75, ALogP 2.45, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): CN(C(=O)Cc1ccc(N=[N+]=[N-])cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZFWDLVGJBOEMQX-XJIZABAQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Tested for inhibition constant determined from vasopressin induced inositol phosphates accumulation performed on WRK1 cell line of V1a receptor subtype
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1315.46
Compound (SMILES): CN(C(=O)CCCc1ccc(N=[N+]=[N-])cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MUBQYMJRLHHJFY-HTSIWFDASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Tested for inhibition constant determined from vasopressin induced inositol phosphates accumulation performed on WRK1 cell line of V1a receptor subtype
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1343.52
Compound (SMILES): CN(C(=O)CCc1cccc(N=[N+]=[N-])c1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: VYKHPCNFHDHQTD-COQAPAFSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Tested for inhibition constant at OT receptor of rat mammary glands
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1329.49
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N
InChIKey: RNWLAFWLSSMCLN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.32, ALogP 1.72, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc(Cl)c3)ccc2n1
InChIKey: UYTSDXNCTIAVMW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.75, ALogP 2.45, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(Cl)cc1Cl
InChIKey: HFLAIFUOYXPTMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(Cl)cc3Cl)ccc2n1
InChIKey: DMNKLTYJZVLTIU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 729.96 nM (pChEMBL 6.139999866485596)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccccc3)ccc2n1
InChIKey: SHGASZWNAPZHFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 266.31, ALogP 1.8, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): COc1cccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: VUOWLRUPFRBDGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 97.01 nM (pChEMBL 7.010000228881836)
Descriptors: MW 310.36, ALogP 1.83, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccccc3)ccc2n1
InChIKey: DKLBFJLXPKVFCS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.36, ALogP 2.48, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)c(OC)c1
InChIKey: COJSGYVKBDTFAU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1c(Cl)cccc1Cl
InChIKey: DNNXTJQYLQSKHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): COc1ccccc1NCc1ccc2nc(N)nc(N)c2n1
InChIKey: FNROHCXZBLVVQP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 2700.23 nM (pChEMBL 5.570000171661377)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cc(Cl)ccc1Cl
InChIKey: MLHOJOGIBNGAAO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: BSHIEINVRLJMLH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.36, ALogP 1.83, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): Nc1nc(N)c2nc(CNc3cc(Cl)ccc3Cl)ccc2n1
InChIKey: NIOYPZTZXRUMAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1599.93 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FSIRXIHZBIXHKT-MHTVFEQDSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase in Lactobacillus casei was determined (glutamate residue 5)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): CCCCCn1cnc2c(S)nc(N)nc21
InChIKey: GKBUGVWFLBNNPA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 237.33, ALogP 1.89, HBA 6, HBD 2, PSA 69.62, QED 0.48
Compound (SMILES): Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: LGFLRHWJJKLPCC-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase in Lactobacillus casei was determined (glutamate residue 3)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.43, ALogP 0.42, HBA 9, HBD 5, PSA 207.3, QED 0.31
Compound (SMILES): COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: NZYUGDPIZKTBQD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 90.99 nM (pChEMBL 7.039999961853027)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72