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)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 the natural substrate partially pure angiotensinogen at 10e-9 M concentration
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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 the natural substrate partially pure angiotensinogen at 10e-9 M concentration
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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 the natural substrate partially pure angiotensinogen at 10e-9 M concentration
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
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: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma 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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: In vitro inhibition of purine nucleoside phosphorylase from calf spleen in 1 mM phosphate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
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 the natural substrate partially pure angiotensinogen at 10e-9 M concentration
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
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: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-ifenprodil from GluN1a/GluN2B (unknown origin) expressed in L(tk-) cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat striata using [3H]domperidone as radioligand
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 10 nM (pChEMBL 8)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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 absence of 120 mM NaCl and 50 micro M Gpp(NH)p
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
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: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in human peripheral mononuclear leukocyte membranes using [125I]pindolol
Measurement: Ki > 100000 nM (pChEMBL 4)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta2 using [3H]epibatidine
Measurement: Ki = 8.99 nM (pChEMBL 8.050000190734863)
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: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
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: Ki = 885 nM (pChEMBL 6.050000190734863)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta2 using [3H]epibatidine
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat striata using [3H]domperidone as radioligand
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 in rat striata using [3H]domperidone as radioligand
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
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 non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 251.37, ALogP 3.38, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C(C)C)nc1)CC2
InChIKey: WGXXJWXSMDDCJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.92, ALogP 5.95, HBA 4, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): CCCc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(C)c(Cl)cc32)cn1
InChIKey: BINKAPHEZWXBGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 422.92, ALogP 5.78, HBA 4, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: PYBMKRHZPPJSPO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta2 using [3H]epibatidine
Measurement: Ki = 6.19 nM (pChEMBL 8.210000038146973)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta2 using [3H]epibatidine
Measurement: Ki = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 443.42, ALogP 5.12, HBA 4, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
InChIKey: UZRVBSAZMGMVTH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in human peripheral mononuclear leukocyte membranes using [125I]pindolol
Measurement: Ki = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 433.51, ALogP 2.39, HBA 6, HBD 2, PSA 86.36, QED 0.49
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCCC3)c2n1
InChIKey: ZEWVUZXPYBZKSJ-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 = 21 nM (pChEMBL 7.679999828338623)
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: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
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 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
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 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
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: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in human peripheral mononuclear leukocyte membranes using [125I]pindolol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 447.54, ALogP 2.02, HBA 8, HBD 0, PSA 64.64, QED 0.47
Compound (SMILES): O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: HUDMBZHNXRZFAA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in human peripheral mononuclear leukocyte membranes using [125I]pindolol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 423.9, ALogP 2.65, HBA 5, HBD 2, PSA 77.13, QED 0.53
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(CC5CC5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: VYXIZKJRRNWQAK-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 10 nM (pChEMBL 8)
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 the natural substrate partially pure angiotensinogen at 10e-9 M concentration
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.48, ALogP 2.7, HBA 13, HBD 1, PSA 166.98, QED 0.21
Compound (SMILES): COc1ccc(-c2ccccc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: VLZYADILQZRSFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 357.41, ALogP 3.82, HBA 3, HBD 1, PSA 69.39, QED 0.77
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 the natural substrate partially pure angiotensinogen at 10e-9 M concentration
Measurement: Ki = 320 nM (pChEMBL 6.5)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: binding affinity in rat forebrain against alpha4-beta2 nicotinic receptor
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
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 the natural substrate partially pure angiotensinogen at 10e-9 M concentration
Measurement: Ki = 100 nM (pChEMBL 7)
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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 424.5, ALogP 3.62, HBA 5, HBD 2, PSA 68.06, QED 0.49
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3ccccc32)cn1
InChIKey: BKNJMUFKPUHRFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.39, ALogP 4.17, HBA 4, HBD 1, PSA 67.35, QED 0.77
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: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 297.14, ALogP -0.19, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(OCc3ccccn3)c(C)c1)CC2
InChIKey: QFPXEFZKXYSMPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.44, ALogP 5.29, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3cncn3C)nc1)CC2
InChIKey: LBADZHVGVVXFCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 431.42, ALogP 4.32, HBA 5, HBD 1, PSA 72.28, QED 0.67
Compound (SMILES): CS(=O)(=O)N(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1
InChIKey: HOSIVTBRRYYOOH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 598.02, ALogP 2.45, HBA 9, HBD 4, PSA 205.12, QED 0.15
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3ncccc3C)nc1)CC2
InChIKey: JUDSBZSEQTUBBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.44, ALogP 5.29, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): O=P(O)(O)C(N1CCCCCC1)P(=O)(O)O
InChIKey: ZHTLUMYTKGBLAN-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 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 273.16, ALogP 0.5, HBA 3, HBD 4, PSA 118.3, QED 0.55
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 10 nM (pChEMBL 8)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.37, ALogP 2.52, HBA 8, HBD 2, PSA 138.85, QED 0.31
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c2cc(Cl)c(C)c3Cl)cn1
InChIKey: NKXYELGYGCHEOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.31, ALogP 5.79, HBA 4, HBD 1, PSA 67.35, QED 0.57
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 577.6, ALogP 2.11, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: PRYRPDIVSJIODL-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 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 430.46, ALogP 5.25, HBA 3, HBD 5, PSA 135.29, QED 0.15
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: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 402.41, ALogP 4.47, HBA 3, HBD 5, PSA 135.29, QED 0.19
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(F)c(Cl)cc32)cn1
InChIKey: GHWRYTXWRJFGJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.83, ALogP 4.96, HBA 4, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): CCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: SXBDBOGSDLDYIY-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibitory activity against the human recombinant geranylgeranyl diphosphate synthase (GGPPSase).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.27, ALogP 2.52, HBA 3, HBD 5, PSA 135.29, QED 0.29
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OCc3nccs3)nc1)CC2
InChIKey: WDLXFNDJOMMXFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 400.89, ALogP 4.67, HBA 5, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O
InChIKey: BNMYZGAZFGNKTH-UHFFFAOYSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Oryza sativa
UniProt: Q01HZ7
Assay: Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase after 30 min by hemibiosynthetic assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
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: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibition of Trypanosoma cruzi hexokinase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 318.24, ALogP 2.13, HBA 3, HBD 5, PSA 135.29, QED 0.31
Compound (SMILES): CC(N)CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: FNPLDQVMNZFNEG-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 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.34
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c2ccc(Cl)c3Cl)cn1
InChIKey: QKGIXZMTGPHARM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.28, ALogP 5.48, HBA 4, HBD 1, PSA 67.35, QED 0.62
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1177.47
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3ccccn3)cc1)CC2
InChIKey: ZSBXYKUYFWLPSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.43, ALogP 5.58, HBA 3, HBD 1, PSA 54.46, QED 0.59
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 = 1340 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), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
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), Homo sapiens
UniProt: P14324
Assay: Inhibitory concentration against Trypanosoma brucei farnesyl pyrophosphate synthase activity
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.37, ALogP 2.52, HBA 8, HBD 2, PSA 138.85, QED 0.31
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OCc3ccccn3)nc1)CC2
InChIKey: JAUCLRRAMDDXLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 394.86, ALogP 4.61, HBA 4, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)c(Cl)c1)NO
InChIKey: PCQHVURJJBFBQG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.22, ALogP 3.44, HBA 5, HBD 3, PSA 124.81, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3ccccn3)nc1)CC2
InChIKey: KLAHZRONIHBPPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 428.41, ALogP 4.98, HBA 4, HBD 1, PSA 67.35, QED 0.64
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
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: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 346.3, ALogP 2.91, HBA 3, HBD 5, PSA 135.29, QED 0.27
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCCc3ccccn3)nc1)CC2
InChIKey: IZKXNOUTNFNXDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.44, ALogP 5.02, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): Cc1ccc2c(c1Br)CCN2C(=O)Nc1ccc(Oc2cccnc2C)nc1
InChIKey: PJGZNSFVSRGOBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.31, ALogP 5.24, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): CCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: LBPHBRVNBKGYTP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory concentration against Trypanosoma brucei farnesyl pyrophosphate synthase activity
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 262.13, ALogP 0.57, HBA 3, HBD 5, PSA 135.29, QED 0.35
Compound (SMILES): Cc1cccc(COc2ccc(NC(=O)N3CCc4cc(C)c(C(F)(F)F)cc43)cn2)n1
InChIKey: ZWUGPYFBRWYLBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.44, ALogP 5.29, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): O=C(Nc1ccc(OCc2ccccn2)nc1)N1CCc2cc(C(F)(F)F)ccc21
InChIKey: DMTYWFWKUOCEKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.39, ALogP 4.67, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: IJEGNOYPWRBKAE-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory concentration against Trypanosoma brucei farnesyl pyrophosphate synthase activity
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 276.16, ALogP 0.96, HBA 3, HBD 5, PSA 135.29, QED 0.34
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c(Cl)cccc32)cn1
InChIKey: SKGWYIKSCBEFKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.84, ALogP 4.83, HBA 4, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(F)ccc32)cn1
InChIKey: CGCQKCMCMNKZOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.38, ALogP 4.31, HBA 4, HBD 1, PSA 67.35, QED 0.75
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: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 581.56, ALogP 1.94, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(COc3ccccn3)nc1)CC2
InChIKey: JGYCINGCAMVTCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.41, ALogP 4.98, HBA 4, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(CCc3ccccn3)nc1)CC2
InChIKey: GYQBDPDLTOGCQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.44, ALogP 5.18, HBA 3, HBD 1, PSA 58.12, QED 0.63
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3ccc(C(F)(F)F)cc32)cn1
InChIKey: RHQYPQDEUOMJHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.39, ALogP 5.19, HBA 4, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: IHVRWFJGOIWMGC-NSCUHMNNSA-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 242.27, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3ccc(Cl)cc32)cn1
InChIKey: AGVPOFROVYICOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.83, ALogP 4.83, HBA 4, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c2cccc3C(F)(F)F)cn1
InChIKey: XLUUAIUBHQEQLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 5.19, HBA 4, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): O=C1C=CC(=O)c2ccccc21
InChIKey: FRASJONUBLZVQX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO form mu opioid receptor in guinea pig brain
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): O=C(Nc1ccc(OCc2ccccn2)nc1)N1CCc2ccc(C(F)(F)F)cc21
InChIKey: QYQQPOAMTVZFQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.39, ALogP 4.67, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): O=C(Nc1ccc(OCc2ccccn2)nc1)N1CCc2cc(Cl)ccc21
InChIKey: ODLQXWMYQDSIKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 380.83, ALogP 4.3, HBA 4, HBD 1, PSA 67.35, QED 0.73
Compound (SMILES): O=C(Nc1ccc(OCc2ccccn2)nc1)N1CCc2cc(Br)ccc21
InChIKey: WTRSORUMHKYPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.29, ALogP 4.41, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): O=c1ccc2ccc3occc3c2o1
InChIKey: XDROKJSWHURZGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): COC(=O)[C@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)O2
InChIKey: LZEYBRZITXZYGQ-HOAMVYINSA-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 290.31, ALogP 1.95, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): COc1cc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: DQLHWXMDFBDATJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Concentration inhibiting Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
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: Inhibition of high affinity uptake of [3H]dopamine into striatal nerve endings (synaptosomes)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)O2
InChIKey: LZEYBRZITXZYGQ-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 290.31, ALogP 1.95, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC1CCCCC1
InChIKey: GRDCBQGRBJQGMO-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 60.12 nM (pChEMBL 7.21999979019165)
Descriptors: MW 296.37, ALogP 0.95, HBA 4, HBD 3, PSA 101.65, QED 0.72