lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: VEYKHKTUXRWQGS-VAWYXSNFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 483.58, ALogP 6.37, HBA 2, HBD 2, PSA 48.13, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(I)cc1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: KFOUGXSHWRAJCS-JLHYYAGUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 541.48, ALogP 5.95, HBA 2, HBD 2, PSA 48.13, QED 0.2
Compound (SMILES): CCC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(=O)CC)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12
InChIKey: AAVOEDYCRXZYKX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against aldose reductase from human placenta
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 624.69, ALogP 7.72, HBA 10, HBD 4, PSA 181.1, QED 0.09
Compound (SMILES): CCCCC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(=O)CCCC)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12
InChIKey: CDSHWWDKIJAWNR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against aldose reductase from human placenta
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 680.8, ALogP 9.28, HBA 10, HBD 4, PSA 181.1, QED 0.07
Compound (SMILES): CCCC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(=O)CCC)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12
InChIKey: MJGLZUQZRBWJLM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: The compound was tested for inhibitory activity against aldose reductase from human placenta
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 652.74, ALogP 8.5, HBA 10, HBD 4, PSA 181.1, QED 0.08
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: OQSIGOVKHORKKD-JLHYYAGUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against C-C chemokine receptor type 2
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 494.48, ALogP 6.11, HBA 2, HBD 2, PSA 48.13, QED 0.28
Compound (SMILES): COC(=O)C(c1ccccc1)N(C)C(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: LRTXCKKIDHCKIX-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 410.47, ALogP 4.89, HBA 4, HBD 0, PSA 59.5, QED 0.44
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccs1
InChIKey: NZJQQDQYSZLXCY-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 402.48, ALogP 4.61, HBA 5, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(O)cc1
InChIKey: YTPVYBPAUQQOSJ-HSZRJFAPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.
Measurement: Ki = 1926 nM (pChEMBL 5.710000038146973)
Descriptors: MW 412.45, ALogP 4.25, HBA 5, HBD 2, PSA 88.52, QED 0.48
Compound (SMILES): Nc1nc(O)cc(Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: SQFJVHBOGMKABU-UHFFFAOYSA-N
Target: DNA helicase/primase complex protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10236
Assay: Inhibition against DNA-Dependent GTPase activity of HSV-1 helicase-primase in HSV-1-infected CV-1 cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 271.11, ALogP 2.81, HBA 5, HBD 3, PSA 84.06, QED 0.78
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(N)c3ncccc3c2N)cc1
InChIKey: JWPJHKASIPKVQZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 1.81, HBA 6, HBD 3, PSA 125.09, QED 0.62
Compound (SMILES): Nc1ccc(Sc2cc(N)c3ncccc3c2[N+](=O)[O-])cc1
InChIKey: FPXUFQWHHACKFO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.35, ALogP 3.46, HBA 6, HBD 2, PSA 108.07, QED 0.44
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCc1ccccc1
InChIKey: NIYZPKSXPVXDFN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to sigma receptor from guinea pig brain cortex membrane
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.48, ALogP 4.73, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCCc1ccccc1
InChIKey: XMJMSAYPJNVDJI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to sigma receptor from guinea pig brain cortex membrane
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.51, ALogP 5.12, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): CCOC(=O)N(C)CC[C@@]12CCCC[C@@H]1C=Cc1ccc(OC)cc12
InChIKey: ABEXBWLLYCJYNI-UTKZUKDTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 343.47, ALogP 4.63, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1F)=N[C@@H]2Cc1c[nH]c2ccccc12
InChIKey: VKMJGKFQKLVODR-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK from Cholecystokinin receptor of rat pancreas
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.48, ALogP 5.33, HBA 4, HBD 1, PSA 58.86, QED 0.43
Compound (SMILES): CN(C)Cc1nnc2n1-c1ccccc1C(c1ccccc1F)=N[C@@H]2Cc1c[nH]c2ccccc12
InChIKey: ZTFOFQBUMXTOMC-XMMPIXPASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK from Cholecystokinin receptor of rat pancreas
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.55, ALogP 5.08, HBA 5, HBD 1, PSA 62.1, QED 0.39
Compound (SMILES): Cn1cnnc1SCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: OJJCDCHQZPCTHN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 310.36, ALogP 0.71, HBA 7, HBD 0, PSA 85.16, QED 0.78
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: WANQPNPHZKQJLR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 293.69, ALogP 1.11, HBA 6, HBD 2, PSA 122.39, QED 0.37
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: VLCJDPZWMHMPCX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 259.24, ALogP 0.45, HBA 6, HBD 2, PSA 122.39, QED 0.35
Compound (SMILES): COC(=N)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CZUHAWXIUZVKJH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 259.24, ALogP 0.45, HBA 6, HBD 2, PSA 122.39, QED 0.35
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NC1C[C@@H](C(=O)O)C[C@@H](C(=O)O)C1)C(C)C
InChIKey: ZSLANACIAQSSOS-JYZCEOKFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 773.99, ALogP 2.27, HBA 10, HBD 8, PSA 249.56, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1cccc(OCC(=O)O)c1)C(C)C
InChIKey: RKFQNFXCYRYMML-YKWLJNTDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 767.99, ALogP 2.98, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: KNJCHXFHKIALIV-AOWYRTEJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 694.94, ALogP 2.91, HBA 9, HBD 6, PSA 187.85, QED 0.13
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QWRGIAXWYNMEEC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 259.24, ALogP 0.45, HBA 6, HBD 2, PSA 122.39, QED 0.35
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JJUOZZXNPAQOHV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 248.69, ALogP 1.2, HBA 4, HBD 2, PSA 79.25, QED 0.61
Compound (SMILES): COC(=N)NS(=O)(=O)c1ccc(F)cc1
InChIKey: HCUJSLALUKUHPL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin (using Chromozym TH as the substrate)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 232.24, ALogP 0.69, HBA 4, HBD 2, PSA 79.25, QED 0.58
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cnnn3)cc12
InChIKey: RKQJZPXMZOPXLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogenate using [3H]-Q-ICS 205-930 as radioligand.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 270.34, ALogP 1.31, HBA 5, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): CN(CC[C@@]12CCCC[C@@H]1C=Cc1ccc(OCC(=O)OC(C)(C)C)cc12)CC(=O)OC(C)(C)C
InChIKey: AEEOMWMYZRPKKH-MNNSJKJDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 485.67, ALogP 5.53, HBA 6, HBD 0, PSA 65.07, QED 0.45
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1F)=NC2NC(=O)c1cc2ccccc2[nH]1
InChIKey: OLLDQMTZEMTSCS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK from Cholecystokinin receptor of rat pancreas
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 450.48, ALogP 4.48, HBA 5, HBD 2, PSA 87.96, QED 0.42
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2-n2cnnc21)OCc1ccccc1
InChIKey: RBHJHXIYWNQBFW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK from Cholecystokinin receptor of rat pancreas
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.45, ALogP 4.04, HBA 6, HBD 1, PSA 81.4, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2-n2cnnc21
InChIKey: BCHJQEZRVVANRY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK from Cholecystokinin receptor of rat pancreas
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.88, ALogP 4.59, HBA 5, HBD 2, PSA 84.2, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-]
InChIKey: TZMXMXNABFDYGL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.27, ALogP 1.13, HBA 6, HBD 1, PSA 116.19, QED 0.49
Compound (SMILES): COc1ccc2c(c1)[C@]1(CC[N+](C)(C)C(=O)OC(C)(C)C)CCCC[C@@H]1C=C2
InChIKey: UYHGEWVUZLREBW-DVECYGJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 386.56, ALogP 5.55, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): Fc1ccccc1C1=N[C@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: BJLTXDPMBHCOCC-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK from Cholecystokinin receptor of rat pancreas
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 483.55, ALogP 6.69, HBA 4, HBD 1, PSA 58.86, QED 0.3
Compound (SMILES): CC(C)Oc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: CYLMNDUCCYHCPN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 431.5, ALogP 2.34, HBA 9, HBD 0, PSA 107.28, QED 0.55
Compound (SMILES): Nc1[nH]c(Nc2cc(Cl)cc(Cl)c2)nc2ncnc1-2
InChIKey: QAYWNNKVCPTPMF-UHFFFAOYSA-N
Target: DNA helicase/primase complex protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10236
Assay: Inhibition against DNA-Dependent GTPase activity of HSV-1 helicase-primase in HSV-1-infected CV-1 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 295.13, ALogP 2.94, HBA 5, HBD 3, PSA 92.51, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc2cc(C(=O)N(CCO)CCO)sc2s1
InChIKey: SVHSYJHKHWGMQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 350.44, ALogP 0.04, HBA 7, HBD 3, PSA 120.93, QED 0.68
Compound (SMILES): C[S+]([O-])CCNC(=O)c1cc2cc(S(N)(=O)=O)sc2s1
InChIKey: DKDCDRPHSHCNST-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 352.48, ALogP 0.72, HBA 6, HBD 2, PSA 112.32, QED 0.77
Compound (SMILES): COc1c(C(=O)NC2CCN(C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)CC2)cc(Br)c2ccccc12
InChIKey: YRIMPLNXOIKKMH-KAHLFYIYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 497.48, ALogP 5.63, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: REPLDDGMOISVCL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 474.61, ALogP 6.49, HBA 4, HBD 3, PSA 96.3, QED 0.23
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2-c2nnc(NC#N)s2)c1Cl
InChIKey: ZHDOHGQPEWPZLR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition 5-lipoxygenase mediated LTB4 formation in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 376.27, ALogP 5.46, HBA 6, HBD 2, PSA 73.63, QED 0.47
Compound (SMILES): CCCCc1cc(C(=O)N[C@H](C)CCCc2cccnc2)ccc1-c1ccc(OC)c(OC)c1
InChIKey: CVYKZBQKPODZOD-OAQYLSRUSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.62, ALogP 6.25, HBA 4, HBD 1, PSA 60.45, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(N3CCc4ccc(Br)cc43)c2c1
InChIKey: NIPWAVUDLFTENM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 395.26, ALogP 4.21, HBA 4, HBD 1, PSA 58.12, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Br)c3)c2n1
InChIKey: HRLHWOFWUMHHIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 388.2, ALogP 3.79, HBA 5, HBD 2, PSA 79.8, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: CIGSBJHMSOROSY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 343.75, ALogP 3.69, HBA 5, HBD 2, PSA 79.8, QED 0.71
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccsc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: CYGJFXUMPQHGIU-PGPOWNPESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 679.8, ALogP 6.22, HBA 6, HBD 5, PSA 161.9, QED 0.13
Compound (SMILES): CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(C)CC1
InChIKey: KRDFQZRYJYVLNB-CONSDPRKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 550.79, ALogP 4.46, HBA 5, HBD 1, PSA 65.12, QED 0.38
Compound (SMILES): c1ccc(CN2CCN(c3ccc4nc(N5CCN(Cc6ccccc6)CC5)c5cccn5c4n3)CC2)cc1
InChIKey: DEMZYMHKNNMIGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.68, ALogP 4.53, HBA 7, HBD 0, PSA 43.15, QED 0.33
Compound (SMILES): c1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: QMPYBDXJTRQRLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 343.43, ALogP 3.2, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(C)CC1)N(C)C1CCCCC1
InChIKey: VPHKTUHKHFICOY-ACHIHNKUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 562.8, ALogP 4.75, HBA 5, HBD 1, PSA 65.12, QED 0.4
Compound (SMILES): Nc1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2ncnc1-2
InChIKey: QUQWBNJQTLWIEB-UHFFFAOYSA-N
Target: DNA helicase/primase complex protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10236
Assay: Inhibition against DNA-Dependent GTPase activity of HSV-1 helicase-primase in HSV-1-infected CV-1 cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 295.13, ALogP 2.94, HBA 5, HBD 3, PSA 92.51, QED 0.68
Compound (SMILES): CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: OYZKEUGCOIDWKC-UWXQCODUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 640.91, ALogP 6.47, HBA 5, HBD 2, PSA 73.91, QED 0.18
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)NCCCCc3cccnc3)cc2)c1
InChIKey: OGIGFVYOCLHSSA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.46, ALogP 4.81, HBA 2, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCCCCc3cccnc3)cc2)cc1OC
InChIKey: HVGASOZHTGTJGC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.48, ALogP 4.52, HBA 4, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): Cc1ccnc2c1nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: AOIREBHOLIZUIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 375.45, ALogP 3.65, HBA 5, HBD 0, PSA 36.67, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCCCCc3cccnc3)cc2Br)cc1OC
InChIKey: ODNLXPBNZIGTRX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 469.38, ALogP 5.28, HBA 4, HBD 1, PSA 60.45, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](C)CCCc3cccnc3)cc2[N+](=O)[O-])cc1OC
InChIKey: WXDCROCQFUXYJG-QGZVFWFLSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.51, ALogP 4.82, HBA 6, HBD 1, PSA 103.59, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCCCCc3cccnc3)cc2[N+](=O)[O-])cc1OC
InChIKey: KERAUCXAQKBREZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.48, ALogP 4.43, HBA 6, HBD 1, PSA 103.59, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCCCCc3cccnc3)cc2-c2ccc(OC)cc2)cc1
InChIKey: UTLQYAIDTHXMIM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.58, ALogP 6.19, HBA 4, HBD 1, PSA 60.45, QED 0.28
Compound (SMILES): Nc1cc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c2cccnc12
InChIKey: ITXYIGCRUHCFMD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 363.78, ALogP 3.21, HBA 6, HBD 1, PSA 116.19, QED 0.43
Compound (SMILES): Nc1c2c(nc3ccc(Cl)cc13)CCCC2O
InChIKey: SJMIUHDBFGTYAA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 248.71, ALogP 2.84, HBA 3, HBD 2, PSA 59.14, QED 0.75
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)CCCC2O
InChIKey: LHBQKFLAPXCANH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 248.71, ALogP 2.84, HBA 3, HBD 2, PSA 59.14, QED 0.75
Compound (SMILES): COc1ccc2c(N)c3c(nc2c1)CCCC3O
InChIKey: OALAJFHZGANODE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.29, ALogP 2.2, HBA 4, HBD 2, PSA 68.37, QED 0.81
Compound (SMILES): Nc1c2c(nc3cc(F)ccc13)CCCC2O
InChIKey: GHPCZOLZFWUXCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 232.26, ALogP 2.33, HBA 3, HBD 2, PSA 59.14, QED 0.73
Compound (SMILES): Oc1[nH]c(Nc2ccc(Br)cc2)nc2ncnc1-2
InChIKey: LAAOZGLNGLIEGP-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.12, ALogP 2.52, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(C)CC1)N(C)C
InChIKey: LCBOTCOQOVOXPO-SVBPBHIXSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 494.68, ALogP 3.04, HBA 5, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCCC1)N(C)C
InChIKey: KSYCSMCFFBSOBZ-VMPREFPWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 522.73, ALogP 3.87, HBA 5, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): Clc1ccc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12
InChIKey: KDCOAGQKBBVYDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 420.9, ALogP 4.19, HBA 6, HBD 0, PSA 42.24, QED 0.5
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: AASFRXJJHSMTFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 360.44, ALogP 3.95, HBA 4, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): Nc1cc(NS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c2cccnc12
InChIKey: SDNFMQYXMDPKGQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.35, ALogP 2.53, HBA 6, HBD 2, PSA 128.22, QED 0.42
Compound (SMILES): O=C(O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: LJICKOHUCGTRKC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 441.57, ALogP 4.93, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2nc[nH]c2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1
InChIKey: WIDFYODBYQMVKQ-PEEQTCMYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 711.79, ALogP 3.85, HBA 10, HBD 6, PSA 224.9, QED 0.11
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC2CCCCCC2)cc(C(=O)O)c1
InChIKey: HOGQWIOINVOOBL-PMERELPUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 624.69, ALogP 5.24, HBA 5, HBD 6, PSA 177.69, QED 0.12
Compound (SMILES): OC1CCCc2nc3cc(Cl)ccc3c(NCc3ccc(F)cc3)c21
InChIKey: WUNJSFUQRGEAEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 356.83, ALogP 5.01, HBA 3, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): Nc1cc(S(=O)(=O)c2ccccc2Br)c([N+](=O)[O-])c2cccnc12
InChIKey: ZSOSHFABBNJQDE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 408.23, ALogP 3.32, HBA 6, HBD 1, PSA 116.19, QED 0.4
Compound (SMILES): Nc1cc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c2cccnc12
InChIKey: OKMLSCFEFZDEIH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.78, ALogP 3.21, HBA 6, HBD 1, PSA 116.19, QED 0.43
Compound (SMILES): COc1cccc(-c2ccc(C(=O)NCCCCc3cccnc3)cc2-c2cccc(OC)c2)c1
InChIKey: ZQFCRQKJBRPYSJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.58, ALogP 6.19, HBA 4, HBD 1, PSA 60.45, QED 0.28
Compound (SMILES): C[C@H](CCCc1cccnc1)NC(=O)c1ccc(-c2ccccc2)c(-c2ccccc2)c1
InChIKey: RWQUNPYXECPYEB-JOCHJYFZSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.56, ALogP 6.56, HBA 2, HBD 1, PSA 41.99, QED 0.35
Compound (SMILES): O=C(NCCCCc1cccnc1)c1ccc(-c2ccccc2)c(-c2ccccc2)c1
InChIKey: ZQTHDQHYTXCPOD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.53, ALogP 6.17, HBA 2, HBD 1, PSA 41.99, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](C)CCCc3cccnc3)cc2)cc1OC
InChIKey: FBADLTXGBADECK-GOSISDBHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.51, ALogP 4.91, HBA 4, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNC(=O)OC(C)(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: QJCXYCVUFZIPQG-XMMPIXPASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 608.71, ALogP 3.27, HBA 10, HBD 4, PSA 164.76, QED 0.16
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNS(C)(=O)=O)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: DNEUAPIVDBXPFN-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 586.69, ALogP 1.29, HBA 10, HBD 4, PSA 172.6, QED 0.15
Compound (SMILES): COCCOCCN(CCOC)C(Cc1ccc(F)cc1)c1cc2cc(S(N)(=O)=O)sc2s1
InChIKey: GVVWJYWBLCXJJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 516.68, ALogP 3.64, HBA 8, HBD 1, PSA 91.09, QED 0.33
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC2O
InChIKey: IDOLVBDMBNRNPT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 200.24, ALogP 1.8, HBA 3, HBD 2, PSA 59.14, QED 0.68
Compound (SMILES): Nc1cc(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c2cccnc12
InChIKey: NKMXAKWLQCPQHB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 329.34, ALogP 2.56, HBA 6, HBD 1, PSA 116.19, QED 0.45
Compound (SMILES): Nc1ccc([S+]([O-])c2cc(N)c3ncccc3c2[N+](=O)[O-])cc1
InChIKey: SGYJHXHAOBGOEO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.35, ALogP 2.47, HBA 6, HBD 2, PSA 131.13, QED 0.33
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(N)c3ncccc3c2)cc1
InChIKey: GHMQHDARRVDFPC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.36, ALogP 2.23, HBA 5, HBD 2, PSA 99.07, QED 0.71
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(-c2ccccc2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1
InChIKey: HJLTYUKBSRWJDT-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 591.04, ALogP 4.4, HBA 8, HBD 4, PSA 138.24, QED 0.21
Compound (SMILES): OC1CCCc2nc3cc(C(F)(F)F)ccc3c(NCc3ccccc3)c21
InChIKey: XDFZZQNTAWSQRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 372.39, ALogP 5.24, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): OC1CCCc2nc3cc(Cl)ccc3c(NCc3ccccc3)c21
InChIKey: UFBJNPUZMUQXFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.84, ALogP 4.87, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCCCCC(=O)O)cc1
InChIKey: DFVGHBRADXBENG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 362.43, ALogP 2.75, HBA 6, HBD 1, PSA 82.81, QED 0.55
Compound (SMILES): COc1ccc(COC[C@@H](Cn2ccnc2)OCCCCC(C)(C)C(=O)O)cc1
InChIKey: MBHDBIPQUMJLEI-HXUWFJFHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 404.51, ALogP 3.77, HBA 6, HBD 1, PSA 82.81, QED 0.48
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(C)CC1)N(C)CC1CCCCC1
InChIKey: GITKXXBJJFLYLD-LQJZCPKCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 576.83, ALogP 4.99, HBA 5, HBD 1, PSA 65.12, QED 0.36
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCCC1)N(C)CC1CCCCC1
InChIKey: DOMCOHRWZKLEBX-PXLJZGITSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 604.88, ALogP 5.82, HBA 5, HBD 2, PSA 73.91, QED 0.25
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1)N(C)CC1CCCCC1
InChIKey: MIAPIEQESUEHIA-ZAQUEYBZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 666.95, ALogP 7, HBA 5, HBD 2, PSA 73.91, QED 0.17
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1)N(C)C
InChIKey: MWVZBFNNFYZPSK-SVBPBHIXSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 479.67, ALogP 4.28, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: URLYEVZCOFLWKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 2.16, HBA 6, HBD 0, PSA 62.97, QED 0.72
Compound (SMILES): CC1(C)SCN(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@@H]1C(=O)NCc1c(Cl)cccc1Cl
InChIKey: KNZXQUNBQJDYHJ-JXCVSLFXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV protease
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 686.66, ALogP 4.51, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CSC1(C)C
InChIKey: PLNSJJUTQRVZIK-GIMGQEMRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV protease
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 629.82, ALogP 3.98, HBA 6, HBD 4, PSA 118.97, QED 0.27
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2O
InChIKey: HLVVITIHAZBPKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCCC1)N(C)C1CCCCC1
InChIKey: AYVXCTTVJWTRPT-HEVIKAOCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 590.85, ALogP 5.57, HBA 5, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): C1=C(CCCN2CCN(Cc3ccccc3)CC2)c2ccccc2CC1
InChIKey: BURLNZFZEWVOBR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to sigma receptor from guinea pig brain cortex membrane
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 346.52, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CCOC(=O)CCCCCCOC(COCc1ccc(OC)cc1)Cn1ccnc1
InChIKey: ZKRUDFHIOFBVCR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.53, ALogP 4.01, HBA 7, HBD 0, PSA 71.81, QED 0.3
Compound (SMILES): Cc1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-]
InChIKey: RUTNHIKJOPLACJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.36, ALogP 2.87, HBA 6, HBD 1, PSA 116.19, QED 0.44
Compound (SMILES): Nc1cc(S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c2cccnc12
InChIKey: AHBIRRDIHJEYDS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 363.78, ALogP 3.21, HBA 6, HBD 1, PSA 116.19, QED 0.43
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIKey: MFYVODATWDJWNK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 361.32, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCCc3ccccc3)c21
InChIKey: CSTQOUIHHVJLQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 318.42, ALogP 4.26, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(C(S)=N[C@H](C)CCCc3cccnc3)cc2)cc1OC
InChIKey: TWKDWDFMAXJIAJ-GOSISDBHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 420.58, ALogP 5.85, HBA 4, HBD 1, PSA 43.71, QED 0.27
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCNc1ccccc1
InChIKey: KXJWNZITOQQZAO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to sigma receptor from guinea pig brain cortex membrane
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.5, ALogP 4.6, HBA 3, HBD 2, PSA 33.29, QED 0.66
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccoc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: YXAFUUCPUOBQEL-PGPOWNPESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 663.73, ALogP 5.76, HBA 6, HBD 5, PSA 175.04, QED 0.13
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(C)CC1)N(C)Cc1ccc(C(C)(C)C)cc1
InChIKey: QKIXWDUWIQVUPK-ZPGRZCPFSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 626.89, ALogP 5.91, HBA 5, HBD 1, PSA 65.12, QED 0.26