lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(C(=O)c2cccs2)cc2c1OCC2(C)C
InChIKey: XLDKMNHAXYWQCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 314.45, ALogP 4.95, HBA 3, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccccc2Cl)cc1
InChIKey: XRHAFQYWBBFUSR-ZCYQVOJMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 534.03, ALogP 3.6, HBA 7, HBD 5, PSA 136.99, QED 0.25
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1O
InChIKey: MYZJPBBAWWEAPY-VMOCFESUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity against TP-receptor by inhibition of U 46619-induced contraction of isolated guinea pig trachea
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.47, ALogP 4.42, HBA 3, HBD 2, PSA 60.77, QED 0.68
Compound (SMILES): COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)N(C)c2ccccc2)cc1
InChIKey: SJTVHJUFQDROJV-ZEQRLZLVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 499.59, ALogP 2.8, HBA 7, HBD 4, PSA 128.2, QED 0.32
Compound (SMILES): COc1ccc(CC2CN=C(N)N=C2N)cc1C(F)(F)F
InChIKey: SFSYDCBOGMLHHJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 300.28, ALogP 1.56, HBA 5, HBD 2, PSA 85.99, QED 0.89
Compound (SMILES): COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccccc2)cc1
InChIKey: VSXPKEAEKKFCQL-GOTSBHOMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 485.56, ALogP 2.78, HBA 7, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): CC(C)N1C(=O)c2ccccc2C(NC(=O)[C@H](C)NC(=O)Cc2cccc(F)c2)C(=O)N1C
InChIKey: ILYYQGUBBTURQO-ZDGMYTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.5, ALogP 1.97, HBA 4, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): c1ccc(C(CNC2=NCCN2)c2ccccc2)cc1
InChIKey: WNDHOTXNLWWJNT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.36, ALogP 2.37, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cnc(-c2ccccc2)n(C)c1=O
InChIKey: FZPMVZIUIJGUHY-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 468.5, ALogP 3.44, HBA 5, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): O=C(CCc1ccncc1)Nc1ccc2[nH]c3ccccc3c2c1
InChIKey: MJWYPTQFKYMTKC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 315.38, ALogP 4.29, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): CCCCCCCN(CCCCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: WKNFCDAGNOCENC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 632.87, ALogP 10.96, HBA 3, HBD 2, PSA 61.02, QED 0.08
Compound (SMILES): CCCCCCCN(CCCCCNc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: RVOFCDIZXKEIFG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 573.73, ALogP 9.11, HBA 3, HBD 3, PSA 73.05, QED 0.12
Compound (SMILES): CN(C)S(=O)(=O)n1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21
InChIKey: KDYBUSJRQUZESZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 402.48, ALogP 2.31, HBA 5, HBD 1, PSA 83.88, QED 0.73
Compound (SMILES): CCc1cc(CC2CN=C(N)N=C2N)cc(CC)c1CC
InChIKey: SMHRXUOXEIKCBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 286.42, ALogP 2.22, HBA 4, HBD 2, PSA 76.76, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CCc1c-2nc2ccccc2c1N
InChIKey: OEZAABQDNYILBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase, isolated from rat brain.
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 276.34, ALogP 3.59, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): NCCC[C@@H](C(=O)O)N1Cc2cc(NCC3CNc4nc(N)nc(O)c4C3)ccc2C1=O
InChIKey: DICBKNYXDPKLRB-NBFOKTCDSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Binding affinity as Competitive substrate in the presence of 50 gmM aminopterin towards recombinant Human Folyl-polyglutamate synthase (FPGS)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.49, ALogP 0.61, HBA 9, HBD 6, PSA 179.72, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: LDTJNZDBCMEMGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 471.61, ALogP 3.5, HBA 6, HBD 2, PSA 82.08, QED 0.39
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(C)cc2)cc1
InChIKey: YFSMSVTWATWTTE-AHWVRZQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 513.62, ALogP 3.26, HBA 7, HBD 5, PSA 136.99, QED 0.26
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1CN(S(=O)(=O)c2cccc3ccccc23)C[C@@H]1c1ccccc1O
InChIKey: UAFDHQXFOHBPKX-QALSPVHKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity against TP-receptor by inhibition of U 46619-induced contraction of isolated guinea pig trachea
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 479.6, ALogP 5.15, HBA 4, HBD 2, PSA 94.91, QED 0.33
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCCCc1ccccc1
InChIKey: UJJIEULSJIBGTA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 624.8, ALogP 9.84, HBA 3, HBD 2, PSA 61.02, QED 0.09
Compound (SMILES): CN1CCN=C1NCC(c1ccccc1)c1ccccc1
InChIKey: CNUVHRANUPJXQR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.39, ALogP 2.71, HBA 3, HBD 1, PSA 27.63, QED 0.93
Compound (SMILES): c1ccc(C(CNC2=NCCCN2)c2ccccc2)cc1
InChIKey: YGMUGWMNAYOQIY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.39, ALogP 2.76, HBA 3, HBD 2, PSA 36.42, QED 0.9
Compound (SMILES): CN1CCN=C1NCCCC(c1ccccc1)c1ccccc1
InChIKey: LJPXGVBNWUHMHS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.44, ALogP 3.49, HBA 3, HBD 1, PSA 27.63, QED 0.83
Compound (SMILES): CN1CCN=C1NCCC(c1ccccc1)c1ccccc1
InChIKey: BKOJEPLMIKBFKN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.41, ALogP 3.1, HBA 3, HBD 1, PSA 27.63, QED 0.92
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIKey: XWWMEJFJAGHZHR-HOFKKMOUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 559.64, ALogP 2.97, HBA 9, HBD 5, PSA 155.45, QED 0.21
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cc(Cl)c(Cl)c(Cl)c2)cc1
InChIKey: RAOCKXZPQJALPA-DHLKQENFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 602.92, ALogP 4.91, HBA 7, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): CS(=O)(=O)O.Nc1cccc(N2C(=O)N(c3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: USFRYMCBRCGIEM-LEWDNEASSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 508.62, ALogP 4.24, HBA 5, HBD 4, PSA 116.05, QED 0.29
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CN(S(=O)(=O)c2cccc3cnccc23)C[C@@H]1c1ccccc1O
InChIKey: UBJAMZPBAMJFDV-KXNLUABASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity against TP-receptor by inhibition of U 46619-induced contraction of isolated guinea pig trachea
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 466.56, ALogP 4.16, HBA 5, HBD 2, PSA 107.8, QED 0.48
Compound (SMILES): COc1ccc(CC2CN=C(N)N=C2N)cc1OS(C)(=O)=O
InChIKey: VUAPNJAVQJRKML-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.38, ALogP -0.12, HBA 8, HBD 2, PSA 129.36, QED 0.73
Compound (SMILES): COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1N(C)C
InChIKey: WUZVJXBPZNLAIB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 305.38, ALogP 0.61, HBA 7, HBD 2, PSA 98.46, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(-c2csc(N=C(N)N)n2)cc2c1OCC2(C)C
InChIKey: GGXFKADPPPKJCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 344.48, ALogP 3.68, HBA 4, HBD 2, PSA 86.52, QED 0.64
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(Cl)cc2F)cc1
InChIKey: LXPPHQOFVPTESH-ZCYQVOJMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 552.02, ALogP 3.74, HBA 7, HBD 5, PSA 136.99, QED 0.24
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: IORRZTLEVRVCPK-ZCYQVOJMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 534.03, ALogP 3.6, HBA 7, HBD 5, PSA 136.99, QED 0.25
Compound (SMILES): Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1F
InChIKey: SGMZXGQIMCPURW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.54, ALogP 3.82, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): Fc1cc(F)cc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: BLVVWPOJELUFFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 450.54, ALogP 3.82, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: OIGIUWIAMJSRBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 432.55, ALogP 3.68, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCN3CCCCC3)CC1(c1cccc(O)c1)C2
InChIKey: FXROOLOZZNPVGG-USJDDBKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from Opioid receptor mu 1 of rat brain
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 489.7, ALogP 4.74, HBA 4, HBD 2, PSA 55.81, QED 0.56
Compound (SMILES): CCN(CCCCc1ccccc1)CCc1ccc(O)cc1
InChIKey: CJODMSRSFMFSCO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 297.44, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC[C@H](F)[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: JRKSFILQPNGPCC-NWIDBOESSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 588.72, ALogP 3.45, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): CCCCCCCN(CCCCCSc1ncc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIKey: IQAXJXJNLAGRCI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 590.78, ALogP 9.58, HBA 4, HBD 1, PSA 50.16, QED 0.1
Compound (SMILES): CC(=O)N1[C@@H](C(=O)NCC(=O)O)CC(=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@@H]1CC12CC3CC(CC(C3)C1)C2
InChIKey: LULFDNNADUTNOM-ICTUOHASSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 585.7, ALogP 4.2, HBA 5, HBD 2, PSA 124.09, QED 0.5
Compound (SMILES): NC1=NCC(Cc2ccc(OC(F)(F)F)cc2)C(N)=N1
InChIKey: FTOBOFSPQDHWIA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 286.26, ALogP 1.43, HBA 5, HBD 2, PSA 85.99, QED 0.88
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CN(S(=O)(=O)c2cccc3ccccc23)C[C@@H]1c1ccccc1O
InChIKey: DVZLDSAVIVWHPM-UHDMUKLCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity against TP-receptor by inhibition of U 46619-induced contraction of isolated guinea pig trachea
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 465.57, ALogP 4.76, HBA 4, HBD 2, PSA 94.91, QED 0.47
Compound (SMILES): CCCCCCCN(CCCCCCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: XWEJWZFEURMNJW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 572.74, ALogP 9.63, HBA 2, HBD 2, PSA 61.02, QED 0.13
Compound (SMILES): CC(C)(C)c1cc(-c2cn3ccsc3n2)cc2c1OCC2(C)C
InChIKey: XRSLWJGSCSCHSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 326.47, ALogP 5.03, HBA 4, HBD 0, PSA 26.53, QED 0.63
Compound (SMILES): O=C(c1ccccn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: OCHZNYFFBSVCIJ-VXKWHMMOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 419.53, ALogP 3.27, HBA 4, HBD 0, PSA 70.58, QED 0.65
Compound (SMILES): O=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: FGIFHBCDXZXBDM-VXKWHMMOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.61, ALogP 4.48, HBA 5, HBD 0, PSA 70.58, QED 0.47
Compound (SMILES): Cc1c(NC(=O)N2CCOCC2)ccc2c1c1ccccc1n2C(C)C
InChIKey: ZNFMHLDBJPAFEQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.45, ALogP 4.55, HBA 3, HBD 1, PSA 46.5, QED 0.74
Compound (SMILES): CC(C)n1c2ccccc2c2c(F)c(NC(=O)N3CCOCC3)c(F)cc21
InChIKey: RTALAECPNZHYMK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.4, ALogP 4.52, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(F)c(Br)c1)C(=O)O
InChIKey: DRSZIJXRLIGWES-RIYZIHGNSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 448.27, ALogP 4.58, HBA 3, HBD 3, PSA 100.62, QED 0.42
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: KUPCMNHSRONILW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)
Measurement: Ki = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 304.35, ALogP 1.57, HBA 7, HBD 2, PSA 105.51, QED 0.86
Compound (SMILES): C[C@@H]1CC(=O)N(CC#CCN2CCCC2)C1
InChIKey: VMGDLEOEFRXHLI-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1cccnc1
InChIKey: PYMHIZVDPYADOG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 357.41, ALogP 3.93, HBA 3, HBD 1, PSA 62.3, QED 0.77
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(C2=Nc3ncc(Br)cc3N(C)C(=O)C2)cc1
InChIKey: VLOJXJUAMFFGBW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro antagonist activity against platelet activating factor (PAF) receptor, using washed rabbit platelets
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.32, ALogP 4.37, HBA 6, HBD 0, PSA 76.27, QED 0.44
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: GUBFCRRROPCIOI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.48, ALogP 4.85, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CN(Cc2cccnc2)C[C@@H]1c1ccccc1O
InChIKey: OKSUIOUMDPPHKG-OTQNLKPASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity against TP-receptor by inhibition of U 46619-induced contraction of isolated guinea pig trachea
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.46, ALogP 3.81, HBA 4, HBD 2, PSA 73.66, QED 0.7
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)OC1CCCCC1
InChIKey: ABDQCUQJFGMSBW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 561.84, ALogP 9.75, HBA 4, HBD 1, PSA 58.22, QED 0.14
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)OCCC
InChIKey: ARSRVPYYZBFMRY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 521.77, ALogP 8.83, HBA 4, HBD 1, PSA 58.22, QED 0.14
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)C(C)C
InChIKey: OVJQVQPFBCAHFY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.77, ALogP 8.46, HBA 3, HBD 1, PSA 48.99, QED 0.16
Compound (SMILES): COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1C
InChIKey: UOELDAMKVYVBCC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 276.34, ALogP 0.86, HBA 6, HBD 2, PSA 95.22, QED 0.85
Compound (SMILES): O=C1N(CCN2CCOCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCN1CCOCC1
InChIKey: XFJDWPUDCKDRDP-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 552.72, ALogP 1.33, HBA 7, HBD 2, PSA 88.95, QED 0.46
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)CC1CCCCC1
InChIKey: QPNMPDJUGWYLOR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 559.86, ALogP 9.78, HBA 3, HBD 1, PSA 48.99, QED 0.13
Compound (SMILES): CCOc1c(NC(=O)N2CCOCC2)ccc2c1c1ccccc1n2C(C)C
InChIKey: FCQZLKZHAWYZED-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 381.48, ALogP 4.64, HBA 4, HBD 1, PSA 55.73, QED 0.72
Compound (SMILES): CC(C)C(=O)N1C[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccccc2O)C1
InChIKey: JOZTXLKBELNSQL-MXTKCAFNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity against TP-receptor by inhibition of U 46619-induced contraction of isolated guinea pig trachea
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.44, ALogP 3.4, HBA 3, HBD 2, PSA 77.84, QED 0.74
Compound (SMILES): CCCCCCC(=O)N1C[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccccc2O)C1
InChIKey: GOAHXSVKIFPWHR-XZZFYQAUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity against TP-receptor by inhibition of U 46619-induced contraction of isolated guinea pig trachea
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.52, ALogP 4.72, HBA 3, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)OCc1ccccn1
InChIKey: QMFFUYFALTVNOP-KFIZHRIMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 674.75, ALogP 4.64, HBA 8, HBD 6, PSA 170.11, QED 0.1
Compound (SMILES): CCCc1cc(C2CCC(C)(C)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: FROPLQNRWKTHEE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 479.62, ALogP 6.48, HBA 5, HBD 1, PSA 73.86, QED 0.39
Compound (SMILES): CCCc1cc(C2CCC(F)(F)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: NSYZQVZYLLYVJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 487.54, ALogP 6.09, HBA 5, HBD 1, PSA 73.86, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)CC(N)=O)c3ccccc32)cc1
InChIKey: HCHRHEOEQGZPRT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from AVP-V1a receptor binding site in rat liver
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 470.57, ALogP 4.15, HBA 4, HBD 2, PSA 95.74, QED 0.57
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: LDGIHZJOIQSHPB-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 398.5, ALogP 6.38, HBA 2, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): Cc1n[nH]c(Nc2ccccc2)c1C#N
InChIKey: AXGMNFSGTHJRLF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 198.23, ALogP 2.33, HBA 3, HBD 2, PSA 64.5, QED 0.78
Compound (SMILES): Cc1n[nH]c(Nc2ccc(C#N)cc2)c1C#N
InChIKey: GPLXUOZCXJADAG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 223.24, ALogP 2.21, HBA 4, HBD 2, PSA 88.29, QED 0.82
Compound (SMILES): NC(=O)c1cc[n+](CCCC[n+]2ccc(/C=N/O)cc2)cc1.[Br-].[Br-]
InChIKey: FFTICJZKVUSLRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited AChE (unknown origin)
Measurement: Kd = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 300.36, ALogP 0.65, HBA 3, HBD 2, PSA 83.44, QED 0.26
Compound (SMILES): N#Cc1c(C2CCCC2)n[nH]c1Nc1ccc(C(F)(F)F)cc1
InChIKey: NXRYQCUIWXFJHK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.32, ALogP 4.7, HBA 3, HBD 2, PSA 64.5, QED 0.86
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCCN=C(N)N)CC1(c1cccc(O)c1)C2
InChIKey: ZZQYXVBHUCVXMF-CPDVPPIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from Opioid receptor mu 1 of rat brain
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 477.65, ALogP 2.92, HBA 4, HBD 4, PSA 116.97, QED 0.25
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCCN(C)C)CC1(c1cccc(O)c1)C2
InChIKey: UXUWQRWGVZEJFT-MKGBJFALSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from Opioid receptor mu 1 of rat brain
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.67, ALogP 4.2, HBA 4, HBD 2, PSA 55.81, QED 0.59
Compound (SMILES): COc1c(C)cc(CC2CN=C(N)N=C2N)cc1C
InChIKey: RXNPBWYBFKJKIZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 260.34, ALogP 1.16, HBA 5, HBD 2, PSA 85.99, QED 0.85
Compound (SMILES): COc1ccc(CC2CN=C(N)N=C2N)cc1
InChIKey: YEWYWWJKFYYMNO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 232.29, ALogP 0.54, HBA 5, HBD 2, PSA 85.99, QED 0.8
Compound (SMILES): CN(C)c1ccc(CC2CN=C(N)N=C2N)cc1
InChIKey: HONYKVXTQQSIJZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 245.33, ALogP 0.6, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(-c2cccs2)cc2c1OCC2(C)C
InChIKey: KXCJXXZNWBYCRI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 286.44, ALogP 5.38, HBA 2, HBD 0, PSA 9.23, QED 0.68
Compound (SMILES): COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2
InChIKey: HZCWPKGYTCJSEB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.41, ALogP 3.63, HBA 7, HBD 1, PSA 85.46, QED 0.41
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: YFENHLLSWNIDGF-ZCYQVOJMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 568.48, ALogP 4.26, HBA 7, HBD 5, PSA 136.99, QED 0.23
Compound (SMILES): CC1(C)CC(c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)=NO1
InChIKey: RKGGTHPEGXJODP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.43, ALogP 4.56, HBA 3, HBD 0, PSA 30.82, QED 0.76
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1
InChIKey: BHBOTTMNPGXYAZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 1473 nM (pChEMBL 5.829999923706055)
Descriptors: MW 216.26, ALogP 2.66, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1c1ccccc1O
InChIKey: KODODMNPRKPEJH-JFCQXLCGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity against TP-receptor by inhibition of U 46619-induced contraction of isolated guinea pig trachea
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 449.96, ALogP 4.26, HBA 4, HBD 2, PSA 94.91, QED 0.59
Compound (SMILES): Cc1cc(C)c2[nH]c(O)c(/N=N/C(=N)S)c2c1
InChIKey: HTDJZMISNHTPTM-CCEZHUSRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.31, ALogP 3.44, HBA 3, HBD 4, PSA 84.59, QED 0.26
Compound (SMILES): Cc1cc(CC2CN=C(N)N=C2N)cc(Cl)c1N
InChIKey: NOMYWMRDLICAMC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 265.75, ALogP 1.07, HBA 5, HBD 3, PSA 102.78, QED 0.7
Compound (SMILES): NC1=NCC(Cc2ccc(Cl)cc2)C(N)=N1
InChIKey: QYTFIBBOLLCUOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 236.71, ALogP 1.18, HBA 4, HBD 2, PSA 76.76, QED 0.81
Compound (SMILES): CCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@@H](C)CC
InChIKey: JZLATAYRZNKODI-KZHSJJEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 723.87, ALogP 5.81, HBA 8, HBD 5, PSA 167.98, QED 0.09
Compound (SMILES): CCOC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)C(C)C
InChIKey: QSZNPSNWAHVNPD-VNHCKQOOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 709.84, ALogP 5.42, HBA 8, HBD 5, PSA 167.98, QED 0.1
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1
InChIKey: VFYAZSTYKPFSFL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibition of pig liver Glycogen phosphorylase A.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 586.47, ALogP 5.2, HBA 9, HBD 4, PSA 228.31, QED 0.14
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(F)c(Cl)c1)C(=O)O
InChIKey: XIKRXMZIKQWASH-ZSOIEALJSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 403.82, ALogP 4.47, HBA 3, HBD 3, PSA 100.62, QED 0.46
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(F)c(Cl)c1)C(=O)O
InChIKey: XIKRXMZIKQWASH-RIYZIHGNSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.82, ALogP 4.47, HBA 3, HBD 3, PSA 100.62, QED 0.46
Compound (SMILES): CC(C)OC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: OONGXWDAIDMVFM-CGCRQRNGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 641.81, ALogP 3.73, HBA 8, HBD 5, PSA 171.74, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC1CCCCC1)C(O)CCSc1ccccn1
InChIKey: BEFLIBGMQADGKE-AYFAOMBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin at pH 5.5 for suppression of angiotensin I formation.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 678.9, ALogP 4.97, HBA 8, HBD 5, PSA 158.33, QED 0.13
Compound (SMILES): CCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: JLAXJZRUAXLLMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity was tested towards human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 502.59, ALogP 6.32, HBA 7, HBD 1, PSA 90.66, QED 0.25
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C/c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: AFZVODUIDLEBBC-ZSOIEALJSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.27, ALogP 4.99, HBA 3, HBD 3, PSA 100.62, QED 0.43
Compound (SMILES): COc1cc(Br)c2occ3c2c1[C@H](CN)CC3
InChIKey: MCSPMJGZGOTGPU-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding to 5-hydroxytryptamine 2A receptor using [125 I]-DOI
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 296.16, ALogP 3.19, HBA 3, HBD 1, PSA 48.39, QED 0.93
Compound (SMILES): CC(C)(C)c1[nH]nc(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIKey: XXSMPEVNKSVFJI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.31, ALogP 4.34, HBA 3, HBD 2, PSA 64.5, QED 0.87
Compound (SMILES): CCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: ZBLZPYUIJXDMGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.39, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(Nc2ccccc2C(=O)O)cc2c1OCC2(C)C
InChIKey: VAMTWVNBDCAGTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.44, ALogP 5.1, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(NN2CCC=N2)cc2c1OCC2(C)C
InChIKey: AOLYIHGSBQNUIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 3.67, HBA 4, HBD 1, PSA 36.86, QED 0.9
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2C1=O
InChIKey: XHAJMVPMNOBILF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 231.13, ALogP 1.72, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CCCCOc1cccc(CC2CN=C(N)N=C2N)c1
InChIKey: HLGWCVIFHQFDSK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 274.37, ALogP 1.71, HBA 5, HBD 2, PSA 85.99, QED 0.77
Compound (SMILES): NC1=NCC(Cc2ccccc2)C(N)=N1
InChIKey: QQDUOWXAVYFFOJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 202.26, ALogP 0.53, HBA 4, HBD 2, PSA 76.76, QED 0.73
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ZDRKWFOPEONBOM-OUKQBFOZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 265.25, ALogP 2.11, HBA 5, HBD 3, PSA 129.9, QED 0.33
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: RCWIZDZVTGFFPA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 629.91, ALogP 10.71, HBA 3, HBD 1, PSA 48.99, QED 0.08
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: GULNXCGIOOZKLR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 630.9, ALogP 11.18, HBA 3, HBD 2, PSA 61.02, QED 0.08
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccc(Cl)cc12
InChIKey: DFMYMBOVJFENDP-BUHFOSPRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 254.7, ALogP 2.85, HBA 3, HBD 3, PSA 86.76, QED 0.54
Compound (SMILES): c1ccc(C(CCNC2=N[C@H]3CCCC[C@@H]3N2)c2ccccc2)cc1
InChIKey: JWACZJYBPSHELR-SFTDATJTSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 333.48, ALogP 4.07, HBA 3, HBD 2, PSA 36.42, QED 0.87
Compound (SMILES): c1ccc(C(CNC2=N[C@H]3CCCC[C@@H]3N2)c2ccccc2)cc1
InChIKey: QUFOMZPBQCVTIG-PMACEKPBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.45, ALogP 3.68, HBA 3, HBD 2, PSA 36.42, QED 0.9
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5nc4O)cc3c2)CC1
InChIKey: SAABNBWPYRMLHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.51, ALogP 3.02, HBA 5, HBD 2, PSA 89.53, QED 0.53
Compound (SMILES): c1ccc(C(CCN/C2=N/CCCCCN2)c2ccccc2)cc1
InChIKey: HGLQGBBNGWFAEV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding of [3H]nitrendipine to calcium channel in rat heart membranes was determined
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.47, ALogP 3.93, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
InChIKey: QYYDGLUFMLECTL-AJMLMPJCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 688.78, ALogP 4.95, HBA 8, HBD 6, PSA 170.11, QED 0.1
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(-c3cc4ccccc4nc3O)cc2c1)N1CCNCC1
InChIKey: HQUDWRKDNVDREX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.48, ALogP 2.68, HBA 5, HBD 3, PSA 98.32, QED 0.48
Compound (SMILES): NC1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5nc4O)cc3c2)C1
InChIKey: DDNGGJOYDNEVKU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF receptor 2 mediated phosphorylation of poly-Glu/Tyr (4:1)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.48, ALogP 2.81, HBA 5, HBD 3, PSA 112.31, QED 0.48
Compound (SMILES): NC(CC1CCCCC1)P(=O)(O)C/C(=C\c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: AFZVODUIDLEBBC-RIYZIHGNSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16444
Assay: Concentration required to inhibit renal dipeptidase (RDP) by 50% in crude lysates prepared from human colon cancer
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.27, ALogP 4.99, HBA 3, HBD 3, PSA 100.62, QED 0.43
Compound (SMILES): COc1cc(Br)c2c3c1[C@H](CN)CC[C@H]3CO2
InChIKey: AUCHXXIFGAHPKU-YUMQZZPRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Tested in vitro for its ability to bind to 5-hydroxytryptamine 2A receptor using [125 I]-DOI as radioligand
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 298.18, ALogP 2.77, HBA 3, HBD 1, PSA 44.48, QED 0.91