lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc2nc3ccc(CNCCCCc4cccnc4)cn3c(=O)c2c1
InChIKey: RGNIRBZAYFBIKC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.53, ALogP 4.48, HBA 5, HBD 1, PSA 59.29, QED 0.35
Compound (SMILES): CC(C)c1ccc2nc3ccc(CCCCCCc4cccnc4)cn3c(=O)c2c1
InChIKey: XSAMKGLQFRFRTF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.54, ALogP 5.71, HBA 4, HBD 0, PSA 47.26, QED 0.28
Compound (SMILES): CCCN(CCCc1ccccc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: HQRKZFCEXOHQII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 353.51, ALogP 4.52, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): O=C(O)CCCNS(=O)(=O)/C=C/c1ccccc1
InChIKey: OATMKNVNERJQCC-CSKARUKUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.32, ALogP 1.44, HBA 3, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccccc1
InChIKey: CJVDASHOTFQIKU-AGIUHOORSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 235.28, ALogP 0.49, HBA 4, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): CSc1cc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)ccc1O
InChIKey: NASDUDDBDLFKER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 423.54, ALogP 6, HBA 5, HBD 2, PSA 61.8, QED 0.37
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CF)cc1N
InChIKey: OTCJLGGVKHCDCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity in LLC-PK1 cells by SERT binding assay by using [125I]IDAM as a radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 290.41, ALogP 3.95, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): Fc1ccc(-c2c(-c3ccncc3)[nH]c3nccnc23)cc1
InChIKey: LXTFKKVJJMDQNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 290.3, ALogP 3.83, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): CN1CCCC[C@H]1[C@@H]1CCc2cccc(O)c2O1
InChIKey: JCNVDCJZLABBNW-JSGCOSHPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): COCOc1cc(C(C)(C)C)ccc1-c1ccc(C(=O)OC)cc1
InChIKey: MICNQIPYZOAYBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor activity against tripeptide RR-Src at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.41, ALogP 4.42, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CC(COC(=O)c1ccc(-c2cc(O)cc(C(C)(C)C)c2)cc1)CC(C)(C)C
InChIKey: KZNCKTMBABZLOD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of EGF-stimulated DNA synthesis of ER 22 cells by following the incorporation of methyl-[3H]thymidine.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.54, ALogP 6.59, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): COCOc1cc(C(C)(C)C)ccc1-c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: UHKNPVYNTQTWBT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of intrinsic tyrosine protein kinase activity of the Epidermal growth factor receptor using tripeptide RR-Src
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.52, ALogP 5.56, HBA 3, HBD 1, PSA 47.56, QED 0.53
Compound (SMILES): CCCN(CCc1cccnc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: BGCJDPYLWUEEJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 340.47, ALogP 3.52, HBA 4, HBD 0, PSA 34.59, QED 0.74
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: RIQXJVJIJZOICG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1A receptor expressed in CHO-K1 cells.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 364.39, ALogP 3.28, HBA 4, HBD 1, PSA 62.4, QED 0.6
Compound (SMILES): CCCN(CCc1csc(N)n1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: BRFFPGSHDFIFKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.51, ALogP 3.16, HBA 6, HBD 1, PSA 60.61, QED 0.78
Compound (SMILES): CN(C)c1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QOUZNWCOTSZVFY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 453.63, ALogP 5.33, HBA 4, HBD 1, PSA 50.5, QED 0.5
Compound (SMILES): Nc1ncnc2c1cc(-c1ccncc1)n2-c1ccc(F)cc1
InChIKey: PSPQCVJYCILGSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 305.32, ALogP 3.2, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): CN1CCCC[C@H]1[C@@H]1CCc2cc(O)ccc2O1
InChIKey: OYMKMVHQLKXIBG-ZFWWWQNUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2c(O)cccc2O1
InChIKey: SAFAEJVPQFBPCV-SWLSCSKDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1Cl
InChIKey: DJOTVKKHIHRASV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 469.28, ALogP 2.86, HBA 7, HBD 2, PSA 101.8, QED 0.53
Compound (SMILES): N#Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F
InChIKey: XOGVYUCFQVCXEC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 443.39, ALogP 1.56, HBA 8, HBD 2, PSA 125.59, QED 0.54
Compound (SMILES): CCCN(CCc1ccc(C(N)=O)cc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: POOHFULDFIUDII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 382.5, ALogP 3.22, HBA 4, HBD 1, PSA 64.79, QED 0.72
Compound (SMILES): CCCN(CCc1cccc(N)c1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: OAIKERJNHAYFDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 354.49, ALogP 3.71, HBA 4, HBD 1, PSA 47.72, QED 0.73
Compound (SMILES): CCCN(CCc1ccc(C(F)(F)F)cc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: WTDNZXBSHAXHEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 407.48, ALogP 5.14, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): COC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2O)cc1
InChIKey: TZJXEJDCWDKAIX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of intrinsic tyrosine protein kinase activity of the Epidermal growth factor receptor using tripeptide RR-Src
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.35, ALogP 4.51, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): COCOc1cc(-c2ccccc2)ccc1-c1ccc(C(=O)O)cc1
InChIKey: ZVZYIVVWSZRXTM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of EGF-stimulated DNA synthesis of ER 22 cells by following the incorporation of methyl-[3H]thymidine.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.37, ALogP 4.7, HBA 3, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): COCOc1cc(-c2ccccc2)ccc1-c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: PRTKQGBTOIDYLQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of intrinsic tyrosine protein kinase activity of the Epidermal growth factor receptor using tripeptide RR-Src
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.51, ALogP 5.93, HBA 3, HBD 1, PSA 47.56, QED 0.36
Compound (SMILES): C/S(=N/CCCc1c[nH]cn1)NCCCN(Cc1ccc(Br)cc1)c1ccccn1
InChIKey: LIDKVULPNJVWON-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 489.49, ALogP 4.53, HBA 4, HBD 2, PSA 69.2, QED 0.37
Compound (SMILES): CN(C)C(=O)c1ccccc1Sc1cc(N)c(Cl)cc1[N+](=O)[O-]
InChIKey: OXRWXRTYMZEFKF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity in LLC-PK1 cells by SERT binding assay by using [125I]IDAM as a radioligand
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 351.82, ALogP 3.68, HBA 5, HBD 1, PSA 89.47, QED 0.52
Compound (SMILES): c1ccc(CCCN2CCCCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: OROJBVXOPXWKMA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): NCCCCNCCOC(c1ccccc1)c1ccccc1
InChIKey: QIUQNJJBWMDVGP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 298.43, ALogP 3.12, HBA 3, HBD 2, PSA 47.28, QED 0.66
Compound (SMILES): CC(C)(CNCCCc1ccccc1)CNCCOC(c1ccccc1)c1ccccc1
InChIKey: IOIBNVSZPMMFKU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 430.64, ALogP 5.63, HBA 3, HBD 2, PSA 33.29, QED 0.33
Compound (SMILES): O=C(Cn1c(C(F)(F)F)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F
InChIKey: CLQPHNFKBGGRQB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 486.38, ALogP 2.71, HBA 7, HBD 2, PSA 101.8, QED 0.48
Compound (SMILES): O=C(Cn1ccnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F
InChIKey: HBQTYAOZABIBBQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.38, ALogP 1.69, HBA 7, HBD 2, PSA 101.8, QED 0.58
Compound (SMILES): Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F
InChIKey: JXHWVKOKYDAROD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 432.41, ALogP 2, HBA 7, HBD 2, PSA 101.8, QED 0.56
Compound (SMILES): O=C(O)CCCCCN(CCCC1CCCCC1)S(=O)(=O)/C=C/c1ccc(NC(=O)C2CC=C(C(C(=O)O)C(=O)O)CC2)cc1
InChIKey: TVJLQUUMWUESAE-BSYVCWPDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against Syk C-terminal SH2.
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 646.8, ALogP 5.75, HBA 6, HBD 4, PSA 178.38, QED 0.09
Compound (SMILES): N#CC(CCCN1CCC(O)(c2cccc(Cl)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: UGHHOGFKDLITRQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 445.01, ALogP 5.91, HBA 3, HBD 1, PSA 47.26, QED 0.49
Compound (SMILES): N#CC1(CCCN2CCC(O)(c3ccccc3)CC2)c2ccccc2Cc2ccccc21
InChIKey: RFBQHENOSMRUGN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 422.57, ALogP 5.16, HBA 3, HBD 1, PSA 47.26, QED 0.62
Compound (SMILES): CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CC[C@@H]2C(=O)O
InChIKey: YQACAXHKQZCEOI-WYPXZBDTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Mus musculus
UniProt: O35627
Assay: Inhibitory concentration against mouse constitutive androstane receptor (mCAR) activity was determined as pIC50
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.44, ALogP 4.22, HBA 2, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CBIYBJFMBUATEB-WMPKNSHKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 606.7, ALogP 7.55, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): S=C(NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1)N1CCC(c2c[nH]cn2)CC1
InChIKey: MAYDDJZDEDNDPY-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 568.37, ALogP 5.63, HBA 4, HBD 2, PSA 60.08, QED 0.36
Compound (SMILES): CCCN(CCc1ccccc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: SDGBWVJSVFKSFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 339.48, ALogP 4.13, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(O)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: QDGQQGJWBKYSPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of intrinsic tyrosine protein kinase activity of the Epidermal growth factor receptor using tripeptide RR-Src
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.33, ALogP 4.05, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): S=C(NCCCN1CCCC1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: XSKRCUHYGNXDAS-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 559.41, ALogP 5.5, HBA 4, HBD 2, PSA 43.43, QED 0.28
Compound (SMILES): S=C(NCCCN1CCCC1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: PQOYZPGPIZTQTF-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 545.38, ALogP 5.11, HBA 4, HBD 2, PSA 43.43, QED 0.32
Compound (SMILES): CN(C)CCC/N=C(\S)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: HKMFVCXUMMRKOQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.34, ALogP 4.98, HBA 4, HBD 2, PSA 43.76, QED 0.2
Compound (SMILES): Clc1ccc(CCNCCN2CCCC2)cc1Cl
InChIKey: KFLJZQLENAVFAL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 287.23, ALogP 3.22, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): c1ccc(CCCNC[C@@H]2CCCN2CCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: GHAOQDNUNJNCCJ-NDEPHWFRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine DA reuptake
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 428.62, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.39
Compound (SMILES): CCCN(CCc1ccsc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: QFFWSYBNWWOHJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 345.51, ALogP 4.19, HBA 4, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CCCN(CCc1cccs1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: ZWNDDIIOXZXGCK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 345.51, ALogP 4.19, HBA 4, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CCCN(Cc1ccsc1)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: PJPXNQMIBHMNFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 331.48, ALogP 4.14, HBA 4, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccn2)c1=O
InChIKey: OWCMVQFLPIOYNL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 443.46, ALogP 1.75, HBA 8, HBD 3, PSA 127.82, QED 0.48
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccncc2)c1=O
InChIKey: AEEBLJJSCIGASF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 407.48, ALogP 1.2, HBA 8, HBD 3, PSA 127.82, QED 0.51
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2cccnc2)c1=O
InChIKey: ZKNFAKGNPFWRGX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 407.48, ALogP 1.2, HBA 8, HBD 3, PSA 127.82, QED 0.51
Compound (SMILES): NCCCC/N=C(\S)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: PJBLWGQYXJSXNG-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 519.34, ALogP 5.16, HBA 4, HBD 3, PSA 66.54, QED 0.17
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(C(=O)NO)cc1
InChIKey: VQGKLYBEQDAOSV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 270.29, ALogP 1.99, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CC(C)c1cccc2c1C(=O)N(COc1nc3ccccn3c(=O)c1Cl)S2(=O)=O
InChIKey: IZOGWZMDGOQIKF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 433.87, ALogP 2.65, HBA 7, HBD 0, PSA 98.05, QED 0.63
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1COc1nc2ccccn2c(=O)c1Cl
InChIKey: ROKVTLBAZVSPQM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.79, ALogP 1.53, HBA 7, HBD 0, PSA 98.05, QED 0.67
Compound (SMILES): CO/C(O)=C1/C(=O)CCC2CCCC1N2C
InChIKey: IKTURBPPBUKHMG-VAWYXSNFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter in rat caudate putamen tissue using [3H]WIN-35428 radioligand.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 225.29, ALogP 1.62, HBA 4, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: PNMZQWKBJIQQJL-FAUHKOHMSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 4758.52
Compound (SMILES): CC(C)CCCCN(CCCCCC(=O)O)S(=O)(=O)/C=C/c1ccc(NC(=O)[C@H]2CC[C@H](C(C(=O)O)C(=O)O)CC2)cc1
InChIKey: IZCBTCISYCERHO-JQLMSQRWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against Syk C-terminal SH2.
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 622.78, ALogP 5.29, HBA 6, HBD 4, PSA 178.38, QED 0.12
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(I)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: WVNNDZLGODPYIZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 536.46, ALogP 5.86, HBA 3, HBD 1, PSA 47.26, QED 0.38
Compound (SMILES): Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1F
InChIKey: ISVTWMHMTZONOV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 445.45, ALogP 2.91, HBA 6, HBD 2, PSA 88.91, QED 0.56
Compound (SMILES): CCCN(CCC)C1Cc2ccc(OC)cc2C1
InChIKey: IZHPDJHRNYGLPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 247.38, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Fc1ccc(-c2[nH]c(SCc3ccccc3)nc2-c2ccncc2)cc1
InChIKey: LJOYKNIJQZYHQG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 361.45, ALogP 5.57, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): C[S+]([O-])c1ccc(CCCSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: NYZUGZXTJSSTMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 451.59, ALogP 5.74, HBA 4, HBD 1, PSA 64.63, QED 0.21
Compound (SMILES): CCCN(CCC)C1Cc2cccc(OC)c2C1
InChIKey: UJEXCOYXKFZVRX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 247.38, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN1C2CCCC1C(C(=O)c1ccccc1)C(c1ccccc1)C2
InChIKey: IYBKEDHHRDRBQJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter in rat caudate putamen tissue using [3H]WIN-35428 radioligand.
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.45, ALogP 4.53, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): c1ccc(-c2ncc[nH]2)c(OCC2=NCCN2)c1
InChIKey: SCBRBOJPMMAMHQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 242.28, ALogP 1.46, HBA 4, HBD 2, PSA 62.3, QED 0.85
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(C)c2ccccc2)c1=O
InChIKey: YZWURRGBTOVYDU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.52, ALogP 2.37, HBA 7, HBD 3, PSA 114.93, QED 0.52
Compound (SMILES): c1ccc(-c2ccsc2)c(OCC2=NCCN2)c1
InChIKey: IVWFVGKPGDSCOS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 258.35, ALogP 2.8, HBA 4, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): Nc1cccnc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: HRDPYIFRAIOXAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Inhibitory activity against Dopamine receptor D2 from mice
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 410.55, ALogP 2.61, HBA 7, HBD 2, PSA 87.38, QED 0.58
Compound (SMILES): COc1cc(C(C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc(OC)c1OC
InChIKey: NQZCEZDYGOPECZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.99, ALogP 4.74, HBA 6, HBD 1, PSA 74.95, QED 0.58
Compound (SMILES): C[S+]([O-])c1ccc(CCSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: NPADBIOEWOOPSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 437.57, ALogP 5.35, HBA 4, HBD 1, PSA 64.63, QED 0.31
Compound (SMILES): c1ccc(-c2ccns2)c(OCC2=NCCN2)c1
InChIKey: YYCCOIONTNLQAS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 259.33, ALogP 2.19, HBA 5, HBD 1, PSA 46.51, QED 0.92
Compound (SMILES): c1ccc(-c2cc[nH]n2)c(OCC2=NCCN2)c1
InChIKey: YDKBQJBGZGYDNW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 242.28, ALogP 1.46, HBA 4, HBD 2, PSA 62.3, QED 0.85
Compound (SMILES): COc1ccc(C(C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NGGONOJJAICNJK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 398.93, ALogP 4.72, HBA 4, HBD 1, PSA 56.49, QED 0.73
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: MLFZLSSXKIXWMH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 413.91, ALogP 4.62, HBA 5, HBD 1, PSA 90.4, QED 0.53
Compound (SMILES): CCCCN(CCCC)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: XXIUMXJTEHEDJP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Affinity at rat D3 dopamine receptor on CHO cell membranes by [3H]spiperone displacement.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 305.46, ALogP 4.07, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ncccc1F
InChIKey: UPYFICZRANWLAQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 431.42, ALogP 2.61, HBA 6, HBD 2, PSA 88.91, QED 0.57
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cccnc1
InChIKey: XDFACQBYZWDFDP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 377.45, ALogP 1.92, HBA 6, HBD 2, PSA 88.91, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2n[nH]cc2c2nc(-c3ccco3)nn12
InChIKey: CSGAYPUTEQNSDK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 179-317
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 394.78, ALogP 3.56, HBA 7, HBD 3, PSA 126.03, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(Br)nn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChIKey: DZOQHAIPZXROSR-XACQPZLCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.14, ALogP -1.22, HBA 9, HBD 4, PSA 139.54, QED 0.53
Compound (SMILES): C[C@@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YPWISWJHVQIXIL-AAAGJGKRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 402.45, ALogP 3.48, HBA 7, HBD 3, PSA 92.43, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: AXXIDQZJAQSNEN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 593.64, ALogP 3.41, HBA 9, HBD 2, PSA 160.42, QED 0.19
Compound (SMILES): Cc1c(C)c2ccc(NCc3ccccc3)cc2oc1=O
InChIKey: ZGGFUBONROMQTB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.34, ALogP 4.02, HBA 3, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): O=c1cc(O)c2ccc(OCc3ccccc3)cc2o1
InChIKey: FTPXRFMTZRSQSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 268.27, ALogP 3.08, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CC(C)OC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ULZRSAJWZRDSNK-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 439.54, ALogP 2.97, HBA 5, HBD 3, PSA 122.34, QED 0.28
Compound (SMILES): OC[C@@H]1O[C@@H](n2nc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BBPPPQFKQHQFSL-DJZBOODTSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 419.44, ALogP 1.85, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): COC[C@@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BOICILQLTBEVHZ-RPLOAYLJSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human recombinant adenosine kinase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.48, ALogP 3.11, HBA 8, HBD 3, PSA 101.66, QED 0.43
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]1C(=O)O
InChIKey: VTVUYFFDQHWCTJ-WMIMKTLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as radioligand.
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 680.25, ALogP 1.77, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: PNVIEMCZBRMSPB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as radioligand.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 414.59, ALogP 5.6, HBA 3, HBD 1, PSA 26.71, QED 0.59
Compound (SMILES): Oc1cccc(C(c2ccc(-c3ccccc3)cc2)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: LCSYHXZNEVCMEZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as radioligand.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 434.58, ALogP 5.97, HBA 3, HBD 1, PSA 26.71, QED 0.41
Compound (SMILES): Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
InChIKey: PWNMXPDKBYZCOO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.47, ALogP 2.64, HBA 9, HBD 1, PSA 109.13, QED 0.63
Compound (SMILES): CN(C)C/C=C/c1cccnc1
InChIKey: WHTPPBOYBAUQJK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 162.24, ALogP 1.66, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CCCNCC(O)c1oc2ccccc2c1CC
InChIKey: GEZXOQACQRMLMK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 11520 nM (pChEMBL 4.940000057220459)
Descriptors: MW 247.34, ALogP 3.03, HBA 3, HBD 2, PSA 45.4, QED 0.77
Compound (SMILES): CCC(=O)c1ccccc1OCC(O)CN1CCOCC1
InChIKey: ZFMIURIOVUFNKE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 293.36, ALogP 1.35, HBA 5, HBD 1, PSA 59, QED 0.77
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)CO)CC2)c1
InChIKey: MXUBWWVCAQOBKL-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 57.94 nM (pChEMBL 7.239999771118164)
Descriptors: MW 523.62, ALogP 0.68, HBA 6, HBD 4, PSA 156.89, QED 0.25
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C(C)C)c1
InChIKey: OBICCCFHLMVXDQ-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 619.85, ALogP 3.33, HBA 6, HBD 3, PSA 153.73, QED 0.26
Compound (SMILES): CNC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: NNWWDZVDNSRIDE-UPVQGACJSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 260.02 nM (pChEMBL 6.579999923706055)
Descriptors: MW 521.64, ALogP 2, HBA 5, HBD 4, PSA 145.45, QED 0.26
Compound (SMILES): CCCCC1=NC(Cl)=C(C(=O)OCC)C(c2ccccc2)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.[Na+]
InChIKey: ZQTYHURGJNWCKW-UHFFFAOYSA-M
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]- Sar,Ile8-angiotensin II binding to rat adrenal cortical membrane angiotensin II receptor
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 531.05, ALogP 7.21, HBA 5, HBD 1, PSA 79.2, QED 0.22
Compound (SMILES): CCCCN1CCC(COC(=O)c2c[nH]c3ccccc23)CC1
InChIKey: DEWPDCSLWTYBEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to block 5-HT4 receptor mediated effect of 5-HT was assessed in the guinea-pig distal colon longitudinal muscle myenteric plexus preparation (LMMP)
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 314.43, ALogP 3.84, HBA 3, HBD 1, PSA 45.33, QED 0.82
Compound (SMILES): CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCCCCCO)C(C)CC
InChIKey: ZRYOCERIMLPMPB-NQWQDRRASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 586.82, ALogP 3.02, HBA 7, HBD 6, PSA 166.09, QED 0.13
Compound (SMILES): CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCCCCO)C(C)CC
InChIKey: JTMRUIJZKNZJRX-JCFUUELCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 572.79, ALogP 2.63, HBA 7, HBD 6, PSA 166.09, QED 0.14
Compound (SMILES): CCCCN1CCC(CNC(=O)c2c(OC)[nH]c3ccccc23)CC1
InChIKey: ZJRSVQIVCBWYBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to antagonize 5-HT-evoked contractions mediated through 5-hydroxytryptamine 4 receptor activation in the guinea pig distal colon LMMP
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.47, ALogP 3.42, HBA 3, HBD 2, PSA 57.36, QED 0.81
Compound (SMILES): CCCCN1CCC(COC(=O)c2c(OC)[nH]c3ccccc23)CC1
InChIKey: HXFKYMCEQIFGAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to antagonize 5-HT-evoked contractions mediated through 5-hydroxytryptamine 4 receptor activation in the guinea pig distal colon LMMP
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 344.46, ALogP 3.85, HBA 4, HBD 1, PSA 54.56, QED 0.78
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCc3ccccc32)c1
InChIKey: WYWGVEORQFXDRM-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 119.95 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.64, ALogP 3.99, HBA 4, HBD 3, PSA 116.35, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4cc(Br)c(Br)cc4Br)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: LZFKHGMOYUQWQX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 191-339
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 731.2, ALogP 6.92, HBA 9, HBD 2, PSA 124.4, QED 0.17
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1cccc(C)c1
InChIKey: WPSYNFMKLRQHSU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 562.67, ALogP 3.81, HBA 7, HBD 2, PSA 117.28, QED 0.37
Compound (SMILES): c1cncc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: VARULOWOKPYQRB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 253.31, ALogP 2.13, HBA 4, HBD 1, PSA 46.51, QED 0.91
Compound (SMILES): Cc1ccoc1-c1ccccc1OCC1=NCCN1
InChIKey: RKVMBHNDKVMNKU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 256.3, ALogP 2.64, HBA 4, HBD 1, PSA 46.76, QED 0.91
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O
InChIKey: JNLNHVAIDUTDDC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 407.48, ALogP 1.2, HBA 8, HBD 3, PSA 127.82, QED 0.51
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(C)(C)c2ccccc2)c1=O
InChIKey: YTDWOXUEZRXCIH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin (IIa) 
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 434.54, ALogP 2.54, HBA 7, HBD 3, PSA 114.93, QED 0.5
Compound (SMILES): CCCN(CCCF)C1Cc2cc(OC)c(OC)cc2C1
InChIKey: GKMPOKJUCTTXEA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at D2 dopamine receptor on CHO cell membranes by [3H]PNU-86170 displacement.
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 295.4, ALogP 3.24, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCCO3)CC1
InChIKey: LHAQPTXAXJGUTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to antagonize 5-HT-evoked contractions mediated through 5-hydroxytryptamine 4 receptor activation in the guinea pig distal colon LMMP
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.54, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.82
Compound (SMILES): CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCO3)CC1
InChIKey: GZKWETFMSULRBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Ability to antagonize 5-HT-evoked contractions mediated through 5-hydroxytryptamine 4 receptor activation in the guinea pig distal colon LMMP
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.48, ALogP 3.28, HBA 4, HBD 1, PSA 46.5, QED 0.86
Compound (SMILES): CC(=O)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: DJQUTQXEFRSBMV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 2087 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.44, ALogP 2.59, HBA 5, HBD 1, PSA 53.01, QED 0.76