lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2c1ncc(-c2ccccc2)s1
InChIKey: WEUZYHQNGQDGAB-LCLFBYRMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against Norepinephrine transporter using [3H]nisoxetine in midbrain of rat
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 394.97, ALogP 6.2, HBA 3, HBD 0, PSA 16.13, QED 0.53
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCNC1
InChIKey: BPOPGHCAIIZXBN-JTQLQIEISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.81, ALogP 1.79, HBA 4, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4ccccc4)c3O)cc2c1
InChIKey: QHOGUHKKMFDODA-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.83, ALogP 5.14, HBA 2, HBD 4, PSA 85.89, QED 0.3
Compound (SMILES): CC(=O)OCCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIKey: LGDPNFPYQFDOKS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 369.46, ALogP 4.09, HBA 5, HBD 0, PSA 73.33, QED 0.39
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)C(S)CCN1C(=O)CCC1=O
InChIKey: RSWUWSKXIDLCIR-PYNWJHIZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8, MMP-8
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.64, ALogP 0.15, HBA 7, HBD 4, PSA 124.68, QED 0.24
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIKey: RGTJIZBZGKZANC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The concentration required to reduce by 50% the amount of LTB4 formed by RBL-1 cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 341.41, ALogP 3.61, HBA 4, HBD 1, PSA 84.33, QED 0.6
Compound (SMILES): Cc1ccccc1Nc1nc(NCCc2ccccc2)nc2ccccc12
InChIKey: QCQACOBJADYRJQ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 354.46, ALogP 5.34, HBA 4, HBD 2, PSA 49.84, QED 0.49
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-FSIHEZPISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3c(O)cccc3O)nc2c1
InChIKey: PEIBZQPCEHLYMS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.28, ALogP 1.93, HBA 4, HBD 5, PSA 119.01, QED 0.36
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1
InChIKey: LMGQGPVCSYOMNS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 328.38, ALogP 3.89, HBA 3, HBD 4, PSA 98.78, QED 0.34
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: ZLDLWKBRAOVFDO-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.96, ALogP 4.61, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Br)c3O)nc2c1
InChIKey: WTZSIVZMLBYQIH-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 331.17, ALogP 2.98, HBA 3, HBD 4, PSA 98.78, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc([N+](=O)[O-])c3O)nc2c1
InChIKey: OTAHRUQGGGHPEP-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator (t-PA).
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.27, ALogP 2.13, HBA 5, HBD 4, PSA 141.92, QED 0.25
Compound (SMILES): COc1cc(NC(=O)C(F)(F)F)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: DIEABLOXDOWYQT-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 455.86, ALogP 3.85, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCNS(C)(=O)=O
InChIKey: DKPAZQOKVRHHON-ADUPEVMXSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8, MMP-8
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 500.69, ALogP 0.62, HBA 6, HBD 5, PSA 133.47, QED 0.19
Compound (SMILES): Cc1ccc2c(ccn2CC(C)N)c1
InChIKey: WETMFNBRIOBNTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 188.27, ALogP 2.3, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): CC(N)Cn1ccc2cc(Cl)ccc21
InChIKey: XXCLNSYNUQMDML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 208.69, ALogP 2.64, HBA 2, HBD 1, PSA 30.95, QED 0.81
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c(C)cc1Cl
InChIKey: FIWABDXXOFQUGQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of src kinase activity in Src transformed rat fibroblasts
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 476.97, ALogP 4.5, HBA 8, HBD 1, PSA 88.23, QED 0.44
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2C3CCCC2CCC3)C1
InChIKey: QRFPXARGJKLHNN-XDHZZZRXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 460.02, ALogP 4.47, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2CCCCCC2)C1
InChIKey: QEFSPTXBNNUABL-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 433.98, ALogP 4.22, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): Clc1cccc(N2CCN(CC3C[C@@H]4c5ccccc5Cc5ccccc5[C@H]4O3)CC2)c1
InChIKey: VQILFXAHDTXCBG-KUOLHFIUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 445.01, ALogP 5.68, HBA 3, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)[C@H](S)CCN1C(=O)CCC1=O
InChIKey: RSWUWSKXIDLCIR-YESZJQIVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8, MMP-8
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 494.64, ALogP 0.15, HBA 7, HBD 4, PSA 124.68, QED 0.24
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCC(=O)OC
InChIKey: CXNJLMYOAJTOHP-ADUPEVMXSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8, MMP-8
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.62, ALogP 1.63, HBA 6, HBD 4, PSA 113.6, QED 0.26
Compound (SMILES): COc1c(-c2ccccc2)cccc1-c1cc2cc(C(=N)N)ccc2[nH]1
InChIKey: OJNDHZZQDPFRLD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 341.41, ALogP 4.79, HBA 2, HBD 3, PSA 74.89, QED 0.37
Compound (SMILES): COc1cc(NC(=O)C2CCCC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: NEMKRNRSIHZCJI-IBGZPJMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 455.99, ALogP 4.48, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: SJBNXYKTYPFRET-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 359.86, ALogP 2.94, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2CCCCC2)C1
InChIKey: MEEMKNVOHUJFSV-HNNXBMFYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 419.95, ALogP 3.83, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): Cn1c(-c2cccc(-c3ccccc3)c2O)nc2ccc(C(=N)N)cc21
InChIKey: IZAINCYFHMACPY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 342.4, ALogP 3.9, HBA 4, HBD 3, PSA 87.92, QED 0.39
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)cc2c1
InChIKey: ZOSXETOROOEORH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 311.39, ALogP 4.79, HBA 1, HBD 3, PSA 65.66, QED 0.37
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: MTIISILSXHNZMT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 440.51, ALogP 2.89, HBA 5, HBD 6, PSA 154, QED 0.19
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIKey: CCRODVWJKKAJHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 0.312 nM (pChEMBL 9.510000228881836)
Descriptors: MW 387.5, ALogP 4.54, HBA 4, HBD 1, PSA 39.72, QED 0.61
Compound (SMILES): CCCN(CCC)C1CCc2c(ccc3ccoc23)C1
InChIKey: GISUIIBROMOYGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested in vitro for the inhibition of [3H]raclopride binding to Dopamine receptor D2 in rat striatum
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 271.4, ALogP 4.41, HBA 2, HBD 0, PSA 16.38, QED 0.8
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCC(=O)O
InChIKey: LTRFXCQZLSSSPG-UBFHEZILSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8, MMP-8
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.59, ALogP 1.54, HBA 5, HBD 5, PSA 124.6, QED 0.29
Compound (SMILES): COc1cccc2c1ccn2CC(C)N
InChIKey: RMVMBPYOHHFMEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 204.27, ALogP 2, HBA 3, HBD 1, PSA 40.18, QED 0.83
Compound (SMILES): COc1ccc2c(ccn2CC(C)N)c1
InChIKey: PGZNJNNSWDHHNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 2, HBA 3, HBD 1, PSA 40.18, QED 0.83
Compound (SMILES): N#Cc1cnc2cc3[nH]cnc3cc2c1Nc1ccc(Cl)cc1Br
InChIKey: HPLLRNBZLOBRJZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of src kinase activity in Src transformed rat fibroblasts
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 398.65, ALogP 5.14, HBA 4, HBD 2, PSA 77.39, QED 0.49
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)cc(OC)c1OC
InChIKey: UKOIZHVRMHBXCU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of src kinase activity in Src transformed rat fibroblasts
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.55, ALogP 3.56, HBA 10, HBD 1, PSA 106.69, QED 0.4
Compound (SMILES): COc1cc(NC(=O)C2CCCC2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: NEMKRNRSIHZCJI-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.99, ALogP 4.48, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)cc1
InChIKey: NZLGLBUAUMORQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperone as radioligand.
Measurement: Ki = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 387.45, ALogP 3.79, HBA 5, HBD 1, PSA 56.79, QED 0.63
Compound (SMILES): COc1ccc(C)c(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c1
InChIKey: QZNNCWRNJVXQIQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of src kinase activity in Src transformed rat fibroblasts
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 442.52, ALogP 3.85, HBA 8, HBD 1, PSA 88.23, QED 0.49
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(-c4ccccc4)c3O)cc2c1
InChIKey: SJOGQFLRNCUNDK-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 406.28, ALogP 5.25, HBA 2, HBD 4, PSA 85.89, QED 0.28
Compound (SMILES): N=C(N)c1cccc(C2=NOC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: YXQJODBQAGBTBZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 463.52, ALogP 2.42, HBA 6, HBD 4, PSA 160.72, QED 0.33
Compound (SMILES): CC(C)COCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: DRBDYXKBIAJROO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 549.65, ALogP 3.46, HBA 7, HBD 4, PSA 169.95, QED 0.22
Compound (SMILES): CCCCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: IIRYNZRJFKSVLC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 549.65, ALogP 3.6, HBA 7, HBD 4, PSA 169.95, QED 0.16
Compound (SMILES): CCCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: IJALRHZKJAEHPZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 535.63, ALogP 3.21, HBA 7, HBD 4, PSA 169.95, QED 0.18
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c(Br)cc1Cl
InChIKey: HKDZUPNWXCXSMG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of src kinase activity in Src transformed rat fibroblasts
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 541.84, ALogP 4.96, HBA 8, HBD 1, PSA 88.23, QED 0.37
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Br)c3O)cc2c1
InChIKey: YBSXFYTXULBNOE-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 330.19, ALogP 3.59, HBA 2, HBD 4, PSA 85.89, QED 0.43
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc3ccoc23)[C@@H]1C
InChIKey: BIWLJQPOPQOPKB-KBXCAEBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested in vitro for the inhibition of [3H]raclopride binding to Dopamine receptor D2 in rat striatum
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 285.43, ALogP 4.97, HBA 2, HBD 0, PSA 16.38, QED 0.77
Compound (SMILES): COc1ccc2c(c1)Cc1ccn(CC(C)N)c1-2
InChIKey: XVGMZJHXUIXLJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): CCCN(CCC)C1CCc2ccc3occc3c2C1
InChIKey: NBMBMTFMWYKPHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested in vitro for the inhibition of [3H]raclopride binding to Dopamine receptor D2 in rat striatum
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 271.4, ALogP 4.41, HBA 2, HBD 0, PSA 16.38, QED 0.8
Compound (SMILES): CCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: SHJNLQSYGOOBCJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 521.6, ALogP 2.82, HBA 7, HBD 4, PSA 169.95, QED 0.25
Compound (SMILES): CC(C)OCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: CLAFTBUCTPDPBY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 535.63, ALogP 3.21, HBA 7, HBD 4, PSA 169.95, QED 0.24
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1
InChIKey: GAVRMVQHHVMXFD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 327.39, ALogP 4.49, HBA 2, HBD 4, PSA 85.89, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]cnc4cc23)cc(OC)c1OC
InChIKey: MHTUXBBCRHFNGZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of src kinase activity in Src transformed rat fibroblasts
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 3.75, HBA 7, HBD 2, PSA 105.08, QED 0.55
Compound (SMILES): COc1ccc2c(c1)-c1c(ccn1CC(C)N)C2
InChIKey: OTCPUISFVUWAGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): COc1cccc2c1-c1c(ccn1CC(C)N)C2
InChIKey: MHWCFEIPGFGEPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(F)cc12
InChIKey: CTGFDWBZMCPVED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 192.24, ALogP 2.2, HBA 1, HBD 2, PSA 41.81, QED 0.75
Compound (SMILES): COc1ccc2c(c1)-c1c(ccn1CC(C)N)C2(C)C
InChIKey: BVTYPXOYRUAGFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 270.38, ALogP 3.15, HBA 3, HBD 1, PSA 40.18, QED 0.93
Compound (SMILES): COc1cccc2c1Cc1ccn(CC(C)N)c1-2
InChIKey: BFHNETWGFNWKLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): CN(C)C[C@H]1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-NSISKUIASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]c(NCCN5CCOCC5)nc4cc23)cc(OC)c1OC
InChIKey: RSDRZKASGKMFLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of src kinase activity in Src transformed rat fibroblasts
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.56, ALogP 3.5, HBA 10, HBD 3, PSA 129.58, QED 0.31
Compound (SMILES): N=C(N)/N=C(\N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: KAQDWUGWKGESIN-QNXFKXKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor mu 1
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 513.6, ALogP 2.19, HBA 5, HBD 7, PSA 169, QED 0.21
Compound (SMILES): COc1ccc(C)c(Nc2c(C#N)cnc3cc4[nH]c(NCCN5CCOCC5)nc4cc23)c1
InChIKey: WPYJUTQUGYKHKX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of src kinase activity in Src transformed rat fibroblasts
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.54, ALogP 3.79, HBA 8, HBD 3, PSA 111.12, QED 0.38
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(Br)c3O)cc2c1
InChIKey: BOMLKKNGTDVLHA-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of Human Serine Protease tissue type Plasminogen Activator
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.08, ALogP 4.35, HBA 2, HBD 4, PSA 85.89, QED 0.37
Compound (SMILES): CN(C)C[C@@H]1C[C@@H]2c3ccccc3Cc3ccccc3N2O1
InChIKey: BTSCZNWXJQSJIE-QFBILLFUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 294.4, ALogP 3.4, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c1
InChIKey: CEQOEOYCGNLAKF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of src kinase activity in Src transformed rat fibroblasts
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 462.94, ALogP 4.19, HBA 8, HBD 1, PSA 88.23, QED 0.46
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc4[nH]cnc4cc23)c1
InChIKey: CSHDSFYZBHILMK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of src kinase activity in Src transformed rat fibroblasts
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 349.78, ALogP 4.39, HBA 5, HBD 2, PSA 86.62, QED 0.57
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: SJBNXYKTYPFRET-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 359.86, ALogP 2.94, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: JSQZLEYFOOSZPU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 424.55, ALogP 4.83, HBA 3, HBD 3, PSA 83.9, QED 0.31
Compound (SMILES): CC(N)Cn1ccc2cc(Cl)c(F)cc21
InChIKey: CDRZAFWCPFTACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCCN1C(=O)c2ccccc2C1=O
InChIKey: FYYNAVTYOZPHTC-JWDFLIAJSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8, MMP-8
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 566.72, ALogP 2.76, HBA 6, HBD 4, PSA 124.68, QED 0.16
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]c(CN5CCOCC5)nc4cc23)cc(OC)c1OC
InChIKey: XSYYWJFYCMWCAC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of src kinase activity in Src transformed rat fibroblasts
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.52, ALogP 3.58, HBA 9, HBD 2, PSA 117.55, QED 0.41
Compound (SMILES): CN(C)CC1C[C@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-KHMGXFTDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]cnc4cc23)c(Br)cc1Cl
InChIKey: CWXPNWXLJJVHRY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of src kinase activity in Src transformed rat fibroblasts
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.68, ALogP 5.15, HBA 5, HBD 2, PSA 86.62, QED 0.47
Compound (SMILES): CNc1cc(OC)c(C(=O)N[C@H]2CCN(C3C4CCCC3CCC4)C2)cc1Cl
InChIKey: UHNSNEFUZARLIE-SAAHUIRJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 405.97, ALogP 4.16, HBA 4, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): CCCN(CCC)C1CCc2ccc3ccoc3c2C1
InChIKey: VFZOPLQXSQRUHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested in vitro for the inhibition of [3H]raclopride binding to Dopamine receptor D2 in rat striatum
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 271.4, ALogP 4.41, HBA 2, HBD 0, PSA 16.38, QED 0.8
Compound (SMILES): CC(N)Cn1ccc2c1-c1cc(Cl)ccc1C2
InChIKey: XZJGQWAIMNQWOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 246.74, ALogP 3.06, HBA 2, HBD 1, PSA 30.95, QED 0.74
Compound (SMILES): CC(N)Cn1ccc2c1-c1cc(F)ccc1C2
InChIKey: ZVNLKYKYTUASSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 230.29, ALogP 2.55, HBA 2, HBD 1, PSA 30.95, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCN1C(=O)c2ccccc2C1=O
InChIKey: DCCBWHQCASKYJR-NTZARQNWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8, MMP-8
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 552.7, ALogP 2.37, HBA 6, HBD 4, PSA 124.68, QED 0.22
Compound (SMILES): COCC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: FOIXWGWNBRKGHO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 509.55, ALogP 1.22, HBA 9, HBD 4, PSA 195.73, QED 0.26
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3ncnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: DAKHDZDUOATYFK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 545.59, ALogP 1.47, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3nccc4ccccc34)cc3c(O)cccc32)c1
InChIKey: KWFXDZAMEFSMPN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 449.51, ALogP 4.16, HBA 5, HBD 4, PSA 117.02, QED 0.23
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(CCc2ccccc2)C1
InChIKey: UIDILJWJRJJVSD-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.96, ALogP 3.74, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)-c1c(ccn1CC(C)N)C2(C)C
InChIKey: IPIHGDDHIVDPOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 254.38, ALogP 3.45, HBA 2, HBD 1, PSA 30.95, QED 0.87
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccncc4)cnn3c2)cc1
InChIKey: ZBCIUJVPXUPSFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 302.34, ALogP 3.47, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-ODFWGIBRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CC1C[C@H]2c3ccccc3Oc3ccccc3[C@H]2O1
InChIKey: KUCRPWOVGMMXDP-MRJVUNAPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 295.38, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3Oc3ccccc3[C@H]2O1
InChIKey: KUCRPWOVGMMXDP-FDMCOVCTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 295.38, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCCN1CC[C@H]2c3c(ccc4ccoc34)CC[C@H]21
InChIKey: ASNREPVWGRJPSG-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested in vitro for the inhibition of [3H]raclopride binding to Dopamine receptor D2 in rat striatum
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 255.36, ALogP 3.95, HBA 2, HBD 0, PSA 16.38, QED 0.81
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: CUMBOXGUQYPUIW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 545.59, ALogP 1.47, HBA 10, HBD 4, PSA 204.32, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1.O=C(O)C(F)(F)F
InChIKey: WGXFBSOJEOBLFZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 546.57, ALogP 0.87, HBA 11, HBD 4, PSA 217.21, QED 0.18
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3Sc3ccccc3[C@H]2O1
InChIKey: KWUQZAPLAOREKL-FDMCOVCTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 311.45, ALogP 4.33, HBA 3, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1nccc3ccccc13)n2Cc1cccc(C(=N)N)c1
InChIKey: WIOUFPHIJVNQKK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.54, ALogP 4.76, HBA 4, HBD 3, PSA 96.79, QED 0.26
Compound (SMILES): CC(N)Cn1ccc2c1-c1cc(F)ccc1C2(C)C
InChIKey: NFNXSIFGAFXFGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 258.34, ALogP 3.28, HBA 2, HBD 1, PSA 30.95, QED 0.88
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cncn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: ODCOYKKSDZIOAU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 544.6, ALogP 2.08, HBA 9, HBD 4, PSA 191.43, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: ZTTPHOHMZZSTPO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 553.64, ALogP 4.03, HBA 6, HBD 4, PSA 160.72, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C2=NOC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)(C(F)(F)F)C2)c1.O=C(O)C(F)(F)F
InChIKey: LSXFDRMCGRNORI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 531.52, ALogP 3.35, HBA 6, HBD 4, PSA 160.72, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)-c1c(ccn1CC(C)N)C2
InChIKey: SODYJZFWKMYTAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 226.32, ALogP 2.71, HBA 2, HBD 1, PSA 30.95, QED 0.72
Compound (SMILES): CC(N)Cn1ccc2c1-c1cc(Br)ccc1C2
InChIKey: QJZZTZPYXNWSQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 291.19, ALogP 3.17, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCCCC2)C1
InChIKey: GOKWZHYWRXDYNW-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 433.98, ALogP 4.08, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)c1ccccc1
InChIKey: KCAVUUMWZQIOGX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human Tachykinin receptor 1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 377.33, ALogP 5.33, HBA 2, HBD 1, PSA 35.25, QED 0.72
Compound (SMILES): Cc1cccc2c1ccn2CC(C)N
InChIKey: YMEHSPLPRQDLLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 188.27, ALogP 2.3, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): COCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: OODAKTKIIRUJMM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 507.57, ALogP 2.43, HBA 7, HBD 4, PSA 169.95, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C2=NOC(CC(=O)O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: CTMXZTZVCLKXOL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 521.56, ALogP 2.26, HBA 7, HBD 5, PSA 198.02, QED 0.22
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3N(C)c3ccccc3[C@H]2O1
InChIKey: WSAMXDVPPULVBH-KCDYIMILSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 308.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3OCc3ccccc3[C@H]2O1
InChIKey: CEXVQARQHVKRBU-RMNMTYGKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 309.41, ALogP 3.75, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: BVEJPDGHRGSDRX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin obtained from human purified enzymes
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 477.55, ALogP 2.81, HBA 6, HBD 4, PSA 160.72, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](N)Cc1ccc(O)cc1
InChIKey: MMDVEJRBHWGQJI-ABXDHCHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards mu opioid receptors was determined using [3H][p-Cl-Phe]- 4] DPDPE or [3H]deltorphin II
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 633.71, ALogP -0.97, HBA 9, HBD 9, PSA 238, QED 0.1
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3c(Cl)cccc32)CC1
InChIKey: ADWYWJGQPNBBNY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: The compound was tested for the binding affinity against Dopamine receptor D1 activity is expressed as IC50 values.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.89, ALogP 3.67, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): Cc1cc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)cc(C(F)(F)F)c1
InChIKey: KGJMNJQHRNGVAG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 480.49, ALogP 4.94, HBA 4, HBD 4, PSA 104.13, QED 0.23
Compound (SMILES): COc1cc(NC(=O)C2CCC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: NAIPHDYWZLQDLJ-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.96, ALogP 4.09, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: CPVZPPFHQBIJNB-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determined using [125 I] iodosulpride as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.93, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NN
InChIKey: ASXZGPYHDUXBHW-CCKFTAQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain homogenate measured after 180 mins by scintillation counting analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 470.53, ALogP -1.4, HBA 7, HBD 7, PSA 188.67, QED 0.12
Compound (SMILES): CCCC[C@H](N)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RDVZQKIQZXBLSZ-JMBSJVKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards mu opioid receptors was determined using [3H][p-Cl-Phe]- 4] DPDPE or [3H]deltorphin II
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 583.69, ALogP -0.72, HBA 8, HBD 8, PSA 217.77, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIKey: ZIVXMZGJRHYNQR-BVSOOUDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards mu opioid receptors was determined using [3H][p-Cl-Phe]- 4] DPDPE or [3H]deltorphin II
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 656.74, ALogP -0.19, HBA 8, HBD 9, PSA 233.56, QED 0.08
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: DQVARXSGNFBPMB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 373.88, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: LDXQQYQLOMGASY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 373.88, ALogP 3.5, HBA 4, HBD 1, PSA 44.81, QED 0.84