lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2nc(C)nc(NCc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: WFQDGKJLTALPOU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.38, ALogP 4.86, HBA 5, HBD 2, PSA 62.73, QED 0.67
Compound (SMILES): C/N=C(/N)CCCC[C@H]1C(=O)O[C@H]2Cc3ccc(-c4ccc(O)cc4)cc3[C@@H]21
InChIKey: ZSPJHSQOZNBJDC-CBQOVEMMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin was determined
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.47, ALogP 3.79, HBA 4, HBD 2, PSA 84.91, QED 0.35
Compound (SMILES): CCCN(Cc1ccccc1)c1nc(C)nc(Nc2ccc(C)cc2)n1
InChIKey: HWSXMSWUYSUOOJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.47, ALogP 4.65, HBA 5, HBD 1, PSA 53.94, QED 0.67
Compound (SMILES): Cc1ccc(-c2ccc(C(C)CNS(=O)(=O)C(C)C)cc2)cc1
InChIKey: RUUZZUDVROZFOP-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 331.48, ALogP 4.09, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(CNC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: PJJRMXRGGIQBSQ-GIJQJNRQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovirus)
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.56, ALogP 3.85, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CN1Cc2ccccc2C2c3cc(O)c(Br)cc3CCC21
InChIKey: LGYJRJSIABNMNK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 using [3H]SCH-23390 was determined in rat striatal membranes
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 344.25, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CN(CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC(O)COc1ccc2c(c1)OCO2
InChIKey: VLRKCLYSNVDLNZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 572.77, ALogP 5.05, HBA 8, HBD 2, PSA 91.7, QED 0.41
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccccc2F)cc1
InChIKey: CECANHFDVPUVMI-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 335.44, ALogP 3.92, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): COc1cc(C(F)(F)F)c(OC)cc1CCN
InChIKey: LYXGNMLWYONZID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 249.23, ALogP 2.22, HBA 3, HBD 1, PSA 44.48, QED 0.89
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(Cl)c1)Oc1ccccc1-3
InChIKey: SKBNHDTXAHIITG-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 399.92, ALogP 7.5, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1Cl)Oc1ccccc1-3
InChIKey: VJIKLBRTISKGCV-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 399.92, ALogP 7.5, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)Cc1noc([C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)n1
InChIKey: LUEXLYIXJBAQAC-CUZNLEPHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1329.64
Compound (SMILES): C/C(=N/O)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: QRBQTBMHAOMKGV-CJEXMKHDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 331.5, ALogP 4.78, HBA 3, HBD 2, PSA 52.82, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: JKPIGOLCXAOIJV-TVZWHCCBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 964.08, ALogP -2.23, HBA 13, HBD 13, PSA 404.94, QED 0.04
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIKey: CIABKNUIMXQZSP-NYMACZPPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for SH2 domain of src in Sf9 insect cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 612.7, ALogP 3.06, HBA 6, HBD 5, PSA 174.37, QED 0.12
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2ccc(C)cc2)n1
InChIKey: WLLGPMONRUKYFG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.43, ALogP 3.86, HBA 5, HBD 1, PSA 53.94, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nc(CCO)no1
InChIKey: TVSAVMGFSCLPTQ-ZDUSSCGKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 333.39, ALogP 2.41, HBA 6, HBD 2, PSA 97.48, QED 0.84
Compound (SMILES): CN(C)CCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: PULMVELKNAGMQU-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.13, ALogP 3.8, HBA 6, HBD 1, PSA 83.36, QED 0.51
Compound (SMILES): COc1cc(OCCN(C)CCCN2C(=O)CSC2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC)c1OC
InChIKey: LGXYJZXPHICFLX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 588.81, ALogP 5.99, HBA 8, HBD 1, PSA 80.7, QED 0.32
Compound (SMILES): C#CC1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: PEDOANPCVNSBNY-VDTAABSNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.47, ALogP 4.56, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): C/C(=N\N(C)C)C1=CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: NFCLKPWCVFMOEG-BMPQJACHSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 356.55, ALogP 4.78, HBA 3, HBD 1, PSA 35.83, QED 0.44
Compound (SMILES): CCc1cccc(CC)c1Nc1nc(C)nc(N(CC)Cc2ccccc2)n1
InChIKey: VYJYLUMGSOGOSN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.52, ALogP 5.07, HBA 5, HBD 1, PSA 53.94, QED 0.6
Compound (SMILES): CCCN(Cc1ccccc1)c1nc(C)nc(Nc2c(CC)cccc2CC)n1
InChIKey: ZZAOYGRYNVXFCG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.55, ALogP 5.47, HBA 5, HBD 1, PSA 53.94, QED 0.53
Compound (SMILES): N=C(N)CCC[C@H]1C(=O)O[C@H]2Cc3ccccc3[C@@H]21
InChIKey: UDPJIHBCWSWMHS-MBNYWOFBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin was determined
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 258.32, ALogP 1.97, HBA 3, HBD 2, PSA 76.17, QED 0.49
Compound (SMILES): N=C(N)CCCC[C@H]1C(=O)O[C@H]2CCC[C@@H]21
InChIKey: LLZNZOUKCHIYKS-BBBLOLIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin was determined
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 224.3, ALogP 1.82, HBA 3, HBD 2, PSA 76.17, QED 0.32
Compound (SMILES): Clc1ccc(CCN2CCCCC(N3CCCC3)C2)cc1Cl
InChIKey: OQGQWYZQJYEGSJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H](+)-pentazocine in guinea pig brain homogenates
Measurement: Ki = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 341.33, ALogP 4.49, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Clc1ccc(CCN2CCC[C@H]2CN2CCCC2)cc1Cl
InChIKey: KLIHGCYEZYMBSX-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H](+)-pentazocine in guinea pig brain homogenates
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 327.3, ALogP 4.1, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCN1CCCC1CNCCc1ccc(Cl)c(Cl)c1
InChIKey: QGZGPISOXZJTKU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H](+)-pentazocine in guinea pig brain homogenates
Measurement: Ki = 16.05 nM (pChEMBL 7.789999961853027)
Descriptors: MW 301.26, ALogP 3.61, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): Clc1ccc2oc3c(Cl)c(Cl)c(Cl)cc3c2c1
InChIKey: IIKXRERKNIJJQY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.98, ALogP 6.2, HBA 1, HBD 0, PSA 13.14, QED 0.45
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc(CN2CCC(COC3CC3)CC2)cc1
InChIKey: WJUHYULOIATTJX-BTJKTKAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 245.37, ALogP 3.08, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O.O=C(O)/C=C\C(=O)O.c1ccc(CN2CCC(COc3cccnc3)CC2)cc1
InChIKey: RLWAQEILPNVJDH-FJOGWHKWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 282.39, ALogP 3.37, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): Clc1ccc(CCN2CCC[C@@H]2CN2CCCC2)cc1Cl
InChIKey: KLIHGCYEZYMBSX-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H](+)-pentazocine in guinea pig brain homogenates
Measurement: Ki = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 327.3, ALogP 4.1, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CC(=O)O)C(F)(F)F)cc2c1
InChIKey: JTWCELVVJRXGHP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.34, ALogP 1.36, HBA 5, HBD 5, PSA 158.51, QED 0.32
Compound (SMILES): CC(C)C(C/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O)C(C)C
InChIKey: YICZBOMOCOUNSS-DJKKODMXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 410.6, ALogP 4.77, HBA 5, HBD 1, PSA 72.83, QED 0.39
Compound (SMILES): CC(C)C(C/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O)C(C)C
InChIKey: SDADZOKIHXSRSR-NVNXTCNLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovirus)
Measurement: Ki = 8.32 nM (pChEMBL 8.079999923706055)
Descriptors: MW 354.49, ALogP 3.5, HBA 5, HBD 1, PSA 72.83, QED 0.56
Compound (SMILES): CCN(Cc1ccccc1)c1nc(C)nc(Nc2ccc(C)cc2)n1
InChIKey: DVSFGMHNQXYWMO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP 4.26, HBA 5, HBD 1, PSA 53.94, QED 0.73
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+]
InChIKey: IYNDLOXRXUOGIU-LQDWTQKMSA-M
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 334.4, ALogP 0.86, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): Clc1cc2c(oc3c(Cl)cccc32)c(Cl)c1Cl
InChIKey: JNVHSHPAAMRSKK-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 349.95 nM (pChEMBL 6.460000038146973)
Descriptors: MW 305.98, ALogP 6.2, HBA 1, HBD 0, PSA 13.14, QED 0.45
Compound (SMILES): Clc1ccc2oc3c(Cl)c(Cl)ccc3c2c1
InChIKey: YTZWNIQGGIJHJX-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 449.78 nM (pChEMBL 6.349999904632568)
Descriptors: MW 271.53, ALogP 5.55, HBA 1, HBD 0, PSA 13.14, QED 0.52
Compound (SMILES): Clc1ccc2oc3cc(Cl)c(Cl)cc3c2c1
InChIKey: NUNSNNOYACKRIK-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 271.53, ALogP 5.55, HBA 1, HBD 0, PSA 13.14, QED 0.52
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)c1noc([C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)n1
InChIKey: FIYWRVAJPIHZON-BHEJXMHWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1315.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: WDWOYRXCDMLVRA-KEOOTSPTSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for SH2 domain of src in Sf9 insect cells
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 701.78, ALogP 1.01, HBA 9, HBD 7, PSA 237.69, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cc2c(F)ccc(NCCc3ccccc3)c2F)cc1
InChIKey: MUVZWQIUHJRCSL-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 422.48, ALogP 3.76, HBA 3, HBD 4, PSA 91, QED 0.31
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: XKEOGEXDEKIDNA-GIJQJNRQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]PDBu binding to recombinant protein kinase C alpha was determined at pH 7.4, 37 degree C for 5 min
Measurement: Ki = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(Cc2cn(CC(=O)O)cn2)C(=O)O)cc1
InChIKey: WIYBYBVRQRKSMW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: compound was evaluated for the inhibitory activity against Dihydrofolate reductase in permeabilised L1210 cells.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 520.51, ALogP -0.07, HBA 12, HBD 5, PSA 228.36, QED 0.18
Compound (SMILES): CC(C)C(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)C(C)C
InChIKey: SDADZOKIHXSRSR-OVCLIPMQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovirus)
Measurement: Ki = 11.25 nM (pChEMBL 7.949999809265137)
Descriptors: MW 354.49, ALogP 3.5, HBA 5, HBD 1, PSA 72.83, QED 0.56
Compound (SMILES): N=C(N)NCCCCCNC(=O)Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F
InChIKey: LAMLVANAQCOTGS-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.54, ALogP 2.22, HBA 4, HBD 5, PSA 137.17, QED 0.19
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(F)cc1)Oc1ccccc1-3
InChIKey: WVGLLTNOKBBPSI-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1F)Oc1ccccc1-3
InChIKey: QYVBBZZDPZDFFU-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): N=C(N)CCCCC1C(=O)O[C@H]2Cc3ccc(-c4ccc(O)cc4)cc3[C@H]12
InChIKey: SPTBONQCVLNHFD-LMBAYHJBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin was determined
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 364.45, ALogP 3.74, HBA 4, HBD 3, PSA 96.4, QED 0.31
Compound (SMILES): N=C(N)CCCCC1C(=O)O[C@H]2Cc3ccccc3[C@H]12
InChIKey: KSDYVZONTNGAFD-RGPPAHDHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin was determined
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 272.35, ALogP 2.36, HBA 3, HBD 2, PSA 76.17, QED 0.37
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIKey: WKENBZRMFRFVRD-RNCAPKPVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for SH2 domain of src in Sf9 insect cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 640.76, ALogP 3.84, HBA 6, HBD 5, PSA 174.37, QED 0.1
Compound (SMILES): CCCN(CC1CC1)c1nc(C)cc(Nc2c(Cl)cc(Cl)cc2Cl)n1
InChIKey: UMVDADBXDQGMEG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human Corticotropin releasing factor receptor 1 tested at 6-12 doses
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.75, ALogP 6.12, HBA 4, HBD 1, PSA 41.05, QED 0.61
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: YXXIVPQOYVBQQR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radioligand
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 460.57, ALogP 6.85, HBA 2, HBD 1, PSA 28.26, QED 0.31
Compound (SMILES): O=C(CCNCc1ccccc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: VQBLBCJXKBJGMF-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 591.2, ALogP 5.03, HBA 6, HBD 2, PSA 92.15, QED 0.29
Compound (SMILES): O=C(CCN(Cc1ccccc1)Cc1ccccc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: OIYKMXFSNDBSER-DIPNUNPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 681.33, ALogP 6.94, HBA 6, HBD 1, PSA 83.36, QED 0.16
Compound (SMILES): CNc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: OBXBGIVMBBAMLZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 307.4, ALogP 3.66, HBA 4, HBD 2, PSA 56.84, QED 0.78
Compound (SMILES): O=C(Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)NCCCn1ccnc1
InChIKey: NBDPWGFQTIQGHE-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.5, ALogP 2.85, HBA 5, HBD 2, PSA 93.09, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCC1CCCCC1)C(C)C
InChIKey: ROPOWZAPSWBVGM-NWVWQQAFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for SH2 domain of src in Sf9 insect cells
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 582.63, ALogP 1.94, HBA 6, HBD 6, PSA 183.16, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)NCCC1CCCCC1)C(C)C
InChIKey: ROPOWZAPSWBVGM-DKLXNKCPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for SH2 domain of src in Sf9 insect cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 582.63, ALogP 1.94, HBA 6, HBD 6, PSA 183.16, QED 0.18
Compound (SMILES): O=C(Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)NCC1CCNCC1
InChIKey: CFISPWWFAULNRE-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.51, ALogP 2.57, HBA 4, HBD 3, PSA 87.3, QED 0.59
Compound (SMILES): c1ccc(-c2cc(OCCCCCn3cnnn3)nc(-c3ccccc3)c2)cc1
InChIKey: YNDASJVJMVZJLN-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.47, ALogP 4.65, HBA 6, HBD 0, PSA 65.72, QED 0.39
Compound (SMILES): COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: JABYAVHSPNMUGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 2.55, HBA 7, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)CC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: XWXQHMLHOKKCQJ-MPQCOTKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 615.73, ALogP -2.41, HBA 9, HBD 9, PSA 286.13, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C
InChIKey: ICRKLKOXEPPIDU-BLGYDSITSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 815.92, ALogP -3.56, HBA 12, HBD 12, PSA 381.63, QED 0.04
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccsc4)c(=O)n(C)c3n2)cc1
InChIKey: ZBGUTTBTEIGLLQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 449.58, ALogP 4.52, HBA 8, HBD 1, PSA 72.28, QED 0.41
Compound (SMILES): CCCCN(CCCC)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(C)C
InChIKey: NZEWVZPKBCYGKR-YGOYIFOWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for SH2 domain of src in Sf9 insect cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 584.65, ALogP 2.28, HBA 6, HBD 5, PSA 174.37, QED 0.17
Compound (SMILES): NC(=O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: TWPWFLNKGCYTGP-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.46, ALogP 4.84, HBA 3, HBD 1, PSA 65.21, QED 0.56
Compound (SMILES): CC(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)n1cnnn1
InChIKey: JRXRITAARGSNRN-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 399.5, ALogP 5.21, HBA 6, HBD 0, PSA 65.72, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCc1ccccc1)C(C)C
InChIKey: FDTYPVJUZDXPBM-NWVWQQAFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for SH2 domain of src in Sf9 insect cells
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 576.59, ALogP 1.21, HBA 6, HBD 6, PSA 183.16, QED 0.18
Compound (SMILES): O=C(CCN1CCCCC1)NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: CDOZOPYVRWCAHF-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 640.27, ALogP 4.23, HBA 7, HBD 2, PSA 112.46, QED 0.34
Compound (SMILES): CN(C)CCC(=O)NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: RQMFORFDNYSMEN-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 600.21, ALogP 3.31, HBA 7, HBD 2, PSA 112.46, QED 0.37
Compound (SMILES): O=C(CCNC(=O)C(F)(F)F)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: VJBLXWDMNUFOKM-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 597.08, ALogP 3.92, HBA 6, HBD 2, PSA 109.22, QED 0.43
Compound (SMILES): COc1cc2nc(N3CC[N+]([O-])(Cc4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: MTBVCRHRERRCTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 2.56, HBA 7, HBD 1, PSA 96.56, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: YQLQTQMHZRZKKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.56, ALogP 4.14, HBA 7, HBD 1, PSA 76.74, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2ccsc2)cc2cnc(N)nc21
InChIKey: RDZPPJCRWXTEBQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 258.31, ALogP 1.64, HBA 6, HBD 1, PSA 73.8, QED 0.72
Compound (SMILES): Nc1nc(C[C@@H]2O[C@H](COC/C=C/c3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1
InChIKey: PZKFAWQGFRZKKJ-OKVBKPCYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibition of ErmAM methylase
Measurement: Ki ~ 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 489.58, ALogP 1.79, HBA 9, HBD 4, PSA 135.64, QED 0.33
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(C)c3n2)cc1
InChIKey: XGUIEYMNFRMLPV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.55, ALogP 4.46, HBA 7, HBD 1, PSA 72.28, QED 0.41
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(C=O)cc2)cc1
InChIKey: ROWZLJVYZYQWLP-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.46, ALogP 3.6, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: UBMHJGAVMNNJPG-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 351.9, ALogP 4.44, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DBDZAAXTSNZZAV-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 385.45, ALogP 4.8, HBA 2, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4o3)CC2)c2ccc(F)cc2)cc1
InChIKey: GTWLNJLBBONLRD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radioligand
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 461.55, ALogP 7.12, HBA 3, HBD 0, PSA 25.61, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: JEJHICBBMUGNFZ-ZSAXQIRZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 834.97, ALogP -1.58, HBA 11, HBD 11, PSA 338.54, QED 0.05
Compound (SMILES): Nc1nc(CC2O[C@H](COCc3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1
InChIKey: YSVLGSLFMTZEMY-IBRRDTTFSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibition of ErmAM methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 463.54, ALogP 1.28, HBA 9, HBD 4, PSA 135.64, QED 0.39
Compound (SMILES): CC(C)(CN)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: HVOCITBTOKXRGF-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 529.13, ALogP 3.83, HBA 6, HBD 2, PSA 106.14, QED 0.51
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: MAGRLZJKAKKHGG-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.08, ALogP 3.2, HBA 6, HBD 2, PSA 106.14, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: GVHPUMIDRLQFDZ-BBNABJEWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 981.18, ALogP -0.35, HBA 13, HBD 12, PSA 361.85, QED 0.04
Compound (SMILES): CCOC(=O)Cc1n[nH]c([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIKey: CTTCSHXBGBJJNV-AWEZNQCLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.44, ALogP 2.72, HBA 6, HBD 2, PSA 106.2, QED 0.72
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccccc2)cc1
InChIKey: PDRUOZVMCINFRV-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.45, ALogP 3.78, HBA 2, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): CC(C)S(=O)(=O)NCCc1ccc(C(C)(C)C)cc1
InChIKey: PLCMJFLHYDHUBK-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Tested for potentiation towards human iGluR4 receptor expressed in HEK293 cells
Measurement: EC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 283.44, ALogP 2.85, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: SFAXCTPUSFYBDQ-GDLZYMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 605.18, ALogP 4.67, HBA 6, HBD 2, PSA 109.22, QED 0.33
Compound (SMILES): C=CCN(CC=C)c1nc(C)nc(Nc2c(CC)cccc2CC)n1
InChIKey: QEZPOZXFOCHTMB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 337.47, ALogP 4.23, HBA 5, HBD 1, PSA 53.94, QED 0.69
Compound (SMILES): CCCN(Cc1ccccc1)c1nc(C)nc(Nc2c(C)cccc2C)n1
InChIKey: BELAWFDFLREXKL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.49, ALogP 4.96, HBA 5, HBD 1, PSA 53.94, QED 0.64
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: OQDVCLJHYBLHNT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: The binding affinity towards Alpha-1A adrenergic receptor in the COS cell line.
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 497.6, ALogP 4.1, HBA 7, HBD 1, PSA 93.81, QED 0.41
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)OCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: SBSRSWCJPPISTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity against histamine H3 receptor on synaptosomes of rat cerebral cortex
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 281.4, ALogP 3.28, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CCC[C@@H]([C@@H](CC1CCC(C)CC1)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: LAQQWJARJKOYJJ-PBDJWPIDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 568.7, ALogP 2.29, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: FWJFNXPZKLJJSG-QYZOEREBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-1
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 554.67, ALogP 2.05, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCCN(CCC)C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: NXVPVFGSKVBDIO-CJLVFECKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro-5-4864 from rat cerebral cortex peripheral benzodiazepine receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.94, ALogP 5.54, HBA 3, HBD 0, PSA 53.51, QED 0.48
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1
InChIKey: VUMYYEKTFQKNCI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 334.87, ALogP 3.8, HBA 4, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: OCTLSCSKMRIVRW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 378.9, ALogP 4.89, HBA 3, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc3ccccc3c2)CC1
InChIKey: RKUHAGWRZCTYQL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 374.48, ALogP 4.24, HBA 4, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIKey: CARCDRPCYDODFF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.45, ALogP 3.06, HBA 7, HBD 0, PSA 75.92, QED 0.42
Compound (SMILES): Clc1ccc(N2CCN(CCC(Oc3ccc4c(c3)OCO4)c3ccccc3)CC2)cc1
InChIKey: PZUUCLCSQURJFQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 450.97, ALogP 5.4, HBA 5, HBD 0, PSA 34.17, QED 0.48
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)cc1
InChIKey: SMCJVPYCSOVUNZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 474.95, ALogP 6.69, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): CO/N=C(\C#N)[C@H]1CN2CCC1CC2
InChIKey: IQWCBYSUUOFOMF-QTLFRQQHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioligand in human cloned Muscarinic acetylcholine receptor M2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 193.25, ALogP 0.85, HBA 4, HBD 0, PSA 48.62, QED 0.48
Compound (SMILES): O=C1c2c(Cl)ccc(Cl)c2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1
InChIKey: VCFANMMZFZDTIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.72, ALogP 3.62, HBA 4, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): Nc1ncc(Cc2ccccc2F)c(N)n1
InChIKey: ZGMDMUUMSFQKMH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Dihydrofolate reductase from Lactobacillus casei
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 218.24, ALogP 1.37, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): COc1cc(Cl)ccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1
InChIKey: PMOAAZYLLIDTKY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 392.95, ALogP 4.42, HBA 5, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): Cc1cc(C(=O)CCN2CCN(c3cccc4ccccc34)CC2)c(C)s1
InChIKey: DLIRLZHKNRWFNJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.54, ALogP 4.91, HBA 4, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1
InChIKey: DBLLCGSZPIUYPK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter from rat cortex measured using [3H]paroxetine
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 358.51, ALogP 3.77, HBA 5, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): Cc1cc2nn(CC/N=C(\S)Nc3ccc(Br)cn3)nc2cc1C
InChIKey: VHHBIUGQQVIUQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 405.33, ALogP 3.6, HBA 5, HBD 2, PSA 67.99, QED 0.4
Compound (SMILES): S=C(NCCn1nc2ccccc2n1)Nc1ccc(Br)cn1
InChIKey: OAGVOXBBBCESFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.27, ALogP 2.58, HBA 5, HBD 2, PSA 67.66, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CC/N=C(\S)Nc3ccc(Br)cn3)c2c1
InChIKey: ZEJLSIOKNOUHSH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Ile100) HIV-1 (IIIB) RT
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 405.32, ALogP 4.27, HBA 3, HBD 3, PSA 62.3, QED 0.34
Compound (SMILES): Cc1ccc(CNCC2CCc3ccc(NS(C)(=O)=O)cc3O2)cc1.O=C(O)C(=O)O
InChIKey: LDFZGDKKDIZMIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 360.48, ALogP 2.85, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(O)Cn1cc(C(=O)c2ccccc2)c2ccccc21
InChIKey: ABRIIGBCLCUGJQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.3, ALogP 2.96, HBA 3, HBD 1, PSA 59.3, QED 0.75
Compound (SMILES): O=C(N[C@@H]1CC[C@H]2C[C@H](N3CCN(c4ccccn4)CC3)CC[C@@H]2C1)c1ccccc1
InChIKey: OVQXIVRARLGKOO-UEQSERJNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibition of forskolin-stimulated cAMP accumulation in GH4C1 cells transfected with the human Dopamine D2 receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.59, ALogP 3.97, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): O=C(N[C@@H]1CC[C@H]2C[C@@H](N3CCN(c4ccccn4)CC3)CC[C@@H]2C1)c1ccccc1
InChIKey: OVQXIVRARLGKOO-QPXUXIHVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro inhibition of forskolin-stimulated cAMP accumulation in GH4C1 cells transfected with the human Dopamine D2 receptor
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 418.59, ALogP 3.97, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): Nc1ncc(Cc2ccccc2Br)c(N)n1
InChIKey: ANSNOKLYTAOIQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of Dihydrofolate reductase from Lactobacillus casei
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 279.14, ALogP 1.99, HBA 4, HBD 2, PSA 77.82, QED 0.88