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(Cc1ccccc1)c1ccccc1
InChIKey: RDIHBRMRBRGJRM-KNNFAOMSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at 10e-9 M concentration
Measurement: IC50 = 1326 nM (pChEMBL 5.880000114440918)
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: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC 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): CS(=O)(=O)c1ccc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(F)cc2)cc1
InChIKey: YUHFQOJMNNCUAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.35, ALogP 5.12, HBA 2, HBD 0, PSA 34.14, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3c(cc2-c2ccc(F)cc2)OCO3)cc1
InChIKey: SIGUPSKJHJMMAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.4, ALogP 4.29, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): COc1c(Cl)cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: FHVXNQKGIKQOCB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.29, ALogP 5.26, HBA 3, HBD 1, PSA 69.39, QED 0.6
Compound (SMILES): COc1c(Cl)cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: ZWAVMLHHOIMTET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.3, ALogP 6.02, HBA 3, HBD 0, PSA 43.37, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nccnc2-c2ccc(F)cc2)cc1
InChIKey: KISKVCPIJSLUGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 3.35, HBA 4, HBD 0, PSA 59.92, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: DYBYPXGXLZNZQU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.42, ALogP 3.96, HBA 4, HBD 1, PSA 78.62, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIKey: LTICETBYOXBZNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.43, ALogP 4.72, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: MUGCQDUJQZLPRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.42, ALogP 4.26, HBA 3, HBD 1, PSA 69.39, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIKey: WYZSVZCOXZSTPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.44, ALogP 5.02, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCOc2cc(C(=N)N)ccc2CC(=O)C(=O)O)cc1
InChIKey: ZSXKVVVADMTYQB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 411.42, ALogP 0.26, HBA 6, HBD 6, PSA 192.44, QED 0.14
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 > 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: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
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: Ki = 335.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 232.29, ALogP 2.29, HBA 4, HBD 3, PSA 87.82, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)c(Cl)cc2-c2ccc(F)cc2)cc1
InChIKey: ANPZZVXVQQYMAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.28, ALogP 5.87, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)cc2)cc1
InChIKey: HNFQHHNIJFTNOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.37, ALogP 4.84, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZRUCDQDLYNILGL-RURLHBFASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: pA2 value towards glucagon receptor relative to glucagon was calculated
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 3048.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc3ccccc3cc2-c2ccc(F)cc2)cc1
InChIKey: CGRVXIOZXUPGRG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.45, ALogP 5.72, HBA 2, HBD 0, PSA 34.14, QED 0.46
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 human plasma renin at 10e-9 M concentration
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
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 was determined
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cells co-expressing GluN1a after 120 mins by scintillation counting method
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity at Dopamine receptor D1 using [3H]SCH-23390 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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.5, ALogP 3.96, HBA 4, HBD 2, PSA 70.13, QED 0.49
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCNC3)c2n1
InChIKey: IWUYDPBODHDBML-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.3, ALogP 0.79, HBA 5, HBD 4, PSA 99.85, QED 0.63
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3C4CC5CC(C4)CC3C5)c2n1
InChIKey: TUTCAVGXGSYOJT-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.39, ALogP 2.86, HBA 4, HBD 3, PSA 87.82, QED 0.8
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)C2N3C)cc1
InChIKey: WKDFOVDLOVYRAJ-TXDWVUBVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.63, ALogP 6.4, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2-c2ccc(Cl)cc2)cc1
InChIKey: XDXUQXVTDMNRFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.85, ALogP 5.08, HBA 2, HBD 0, PSA 34.14, QED 0.66
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 1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.59, ALogP 4.75, HBA 5, HBD 1, PSA 59.27, QED 0.44
Compound (SMILES): CCOC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: WBKUGLSQIBUQEW-VIFJJIHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptor was evaluated by displacing [3H]- diprenorphine
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.57, ALogP 4.44, HBA 4, HBD 1, PSA 49.77, QED 0.73
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptor was evaluated by displacing [3H]- diprenorphine
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor measured by displacing [3H]8-OH-DPAT from rat cortical membranes
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): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3Cc2ccccc2)cc1
InChIKey: BNHHOLFSTKWHNP-ACEFPKFPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 455.6, ALogP 6.36, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3)cc1
InChIKey: WZMBVGKJFPMNGN-IAXKEJLGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 365.48, ALogP 4.77, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCNC2N3)cc1
InChIKey: ZIGIADNCAWZUAB-QWAKEFERSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 351.45, ALogP 4.42, HBA 4, HBD 3, PSA 62.39, QED 0.77
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 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.62, ALogP 5.27, HBA 6, HBD 1, PSA 85.57, QED 0.37
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCO3)c2n1
InChIKey: FFFFDFWPELSFCP-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 234.26, ALogP 0.97, HBA 5, HBD 3, PSA 97.05, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)C1N2C
InChIKey: XVAIKIDWWWIJHZ-RXBHZZDJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 441.58, ALogP 5.59, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2C
InChIKey: QJNHONPWJGXIOZ-IJHRGXPZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 337.42, ALogP 3.63, HBA 4, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: OIVBEDQUKPTTRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha2-beta4 using [3H]epibatidine
Measurement: Ki = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.45, ALogP 5.51, HBA 4, HBD 0, PSA 32.26, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccccc2-c2ccc(F)c(Cl)c2)cc1
InChIKey: BRWDKJBTMKFKLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 361.82, ALogP 4.46, HBA 2, HBD 1, PSA 60.16, QED 0.75
Compound (SMILES): CCn1nnc(-c2ccc3c(=O)c4cc(O)ccc4oc3c2)n1
InChIKey: HYHPORHNIKDYGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against rat brain mitochondrial Monoamine oxidase B
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.3, ALogP 2.33, HBA 7, HBD 1, PSA 94.04, QED 0.57
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: Ki = 8.5 nM (pChEMBL 8.069999694824219)
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 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 766 nM (pChEMBL 6.119999885559082)
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 1
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2Cc1ccccc1
InChIKey: GUUSRQYNMVBLTK-GPNIZQGCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 427.55, ALogP 5.55, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): COc1ccc(-c2ccccc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: YHPIWFZVGYDONZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 373.86, ALogP 4.33, HBA 3, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): COc1ccc(-c2ccccc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: KZIVRPXSIUTGGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.87, ALogP 5.09, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CN(C)c1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: QZSPOJXXPCQISC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.9, ALogP 5.42, HBA 3, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: UHAHXGLMAJNEAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha2-beta4 using [3H]epibatidine
Measurement: Ki = 71.7 nM (pChEMBL 7.139999866485596)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity at Dopamine receptor D1 using [3H]SCH-23390 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): NS(=O)(=O)c1ccc(-c2ccccc2-c2ccc(Cl)cc2)cc1
InChIKey: LKDQUKKEOTYRQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 343.84, ALogP 4.32, HBA 2, HBD 1, PSA 60.16, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2-c2ccc(F)c(Cl)c2)cc1
InChIKey: DRLYABMZPXHNSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.84, ALogP 5.22, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): COc1ccc(CC(C)NCCCc2ccccc2)cc1
InChIKey: PSDOCJRHKUVMFW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity at Dopamine receptor D1 using [3H]SCH-23390 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 beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 500.6, ALogP 5.15, HBA 5, HBD 1, PSA 59.27, QED 0.34
Compound (SMILES): Cc1cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)ccc1Cl
InChIKey: QRQGMZAVXNCVOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 393.84, ALogP 4.91, HBA 2, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCCCC3)c2n1
InChIKey: NUQBTQMVHRKTRO-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 260.34, ALogP 2.76, HBA 4, HBD 3, PSA 87.82, QED 0.72
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: Ki = 9.4 nM (pChEMBL 8.029999732971191)
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: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 2 hrs by scintillation counting method
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 251.37, ALogP 3.38, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(Cc4ccccc4)C2N3Cc2ccccc2)cc1
InChIKey: VUWBYSXJTSFIKC-XZEQTHJSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 531.7, ALogP 7.93, HBA 4, HBD 1, PSA 44.81, QED 0.26
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCNC2N3C)cc1
InChIKey: ROYFCSCGFOUJGP-IAXKEJLGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 365.48, ALogP 4.45, HBA 4, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C(C)C)nc1)CC2
InChIKey: WGXXJWXSMDDCJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
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; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha2-beta4 using [3H]epibatidine
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
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; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha2-beta4 using [3H]epibatidine
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor measured by displacing [3H]8-OH-DPAT from rat cortical membranes
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
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: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 246.31, ALogP 2.37, HBA 4, HBD 3, PSA 87.82, QED 0.76
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCSS3)c2n1
InChIKey: PIEVCILNJBJSRY-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.39, ALogP 2.33, HBA 6, HBD 3, PSA 87.82, QED 0.73
Compound (SMILES): O=C1CC(c2ccc3c(c2)OCO3)CN1
InChIKey: TUCXDHYZZAZWLO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
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: Inhibition of purine nucleoside phosphorylase from calf spleen in 50 mM phosphate
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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: Inhibition of purine nucleoside phosphorylase from calf spleen in 50 mM phosphate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor measured by displacing [3H]8-OH-DPAT from rat cortical membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor measured by displacing [3H]8-OH-DPAT from rat cortical membranes
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): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2
InChIKey: HFXBBZYSRYHHRW-NNBQYGFHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.4, ALogP 3.61, HBA 4, HBD 3, PSA 62.39, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1
InChIKey: YSHGAURKQQQQLD-STJUJJKNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 503.65, ALogP 7.12, HBA 4, HBD 1, PSA 44.81, QED 0.3
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 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 478.6, ALogP 4.75, HBA 5, HBD 1, PSA 59.27, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCCO3)cc1
InChIKey: RKDRZOIGQPIOJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 403.41, ALogP 3.72, HBA 4, HBD 1, PSA 78.62, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc3c(c2)OCCO3)cc1
InChIKey: DLEXWYPUXDTMQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.42, ALogP 4.47, HBA 4, HBD 0, PSA 52.6, QED 0.65
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 human plasma renin at 10e-9 M concentration
Measurement: IC50 = 178 nM (pChEMBL 6.75)
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-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.48, ALogP 2.7, HBA 13, HBD 1, PSA 166.98, QED 0.21
Compound (SMILES): CCCOc1ccc2c(c1)C(=O)c1ccc(C3=NCCN3)cc1S2(=O)=O
InChIKey: YDMGWZYTSBFWKN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against rat brain mitochondrial Monoamine oxidase A (Expt 2)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.43, ALogP 2.2, HBA 6, HBD 1, PSA 84.83, QED 0.76
Compound (SMILES): c1cc2c(cc1C1=NCCN1)Sc1cc(C3=NCCN3)ccc1O2
InChIKey: HZBWSCIBEUHGML-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against rat brain mitochondrial Monoamine oxidase B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 2.64, HBA 6, HBD 2, PSA 58.01, QED 0.76
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2
InChIKey: ZRWYMOGAPUKQLT-IJHRGXPZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 337.42, ALogP 3.95, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): c1ccc2c(c1)Oc1ccc(C3=NCCN3)cc1S2
InChIKey: GDFMSXXFSCUYPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against rat brain mitochondrial Monoamine oxidase B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.34, ALogP 3.29, HBA 4, HBD 1, PSA 33.62, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2-c2ccc(F)cc2)cc1
InChIKey: RFPZMXMBYMEQHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.39, ALogP 4.56, HBA 2, HBD 0, PSA 34.14, QED 0.71
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: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
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 human plasma renin at 10e-9 M concentration
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 876.11, ALogP 5.86, HBA 8, HBD 7, PSA 203.64, QED 0.06
Compound (SMILES): COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: MSULOQJDYOQZPZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.84, ALogP 4.61, HBA 3, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): C[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(Cl)c[n+]([O-])c2O1
InChIKey: PDGNPUKHQOYMGH-GCXOYZPQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against Aldose reductase isolated from human placenta
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 283.67, ALogP 0.18, HBA 4, HBD 2, PSA 94.37, QED 0.4
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)c2cc(C3=NCCN3)ccc21
InChIKey: CDMBQEVEANEBOJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ex vivo value for inhibition of MAO A of rats sacrificed 2 hr after po administration
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.35, ALogP 1.41, HBA 5, HBD 1, PSA 75.6, QED 0.74
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 = 92 nM (pChEMBL 7.039999961853027)
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 human plasma renin at 10e-9 M concentration
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
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 1
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by [3H]ketanserin displacement.
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by [3H]ketanserin displacement.
Measurement: Ki = 100 nM (pChEMBL 7)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
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): 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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by [3H]ketanserin displacement.
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
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: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 577.6, ALogP 2.11, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIKey: CTKQHXPMKKCCTJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 290.51, ALogP 6.07, HBA 0, HBD 0, PSA 3.88, QED 0.29
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: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
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: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by displacement of [3H]ketanserin
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
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: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by [3H]ketanserin displacement.
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
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 assessed as inhibition of glutamine synthesis from glutamic acid after 15 min by biosynthetic assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 394.39, ALogP 3.29, HBA 5, HBD 3, PSA 124.81, QED 0.34