lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1cccnc1
InChIKey: VQNPFVQVYLDPTB-UONOGXRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.41, ALogP 4.1, HBA 4, HBD 1, PSA 72.26, QED 0.82
Compound (SMILES): O=C1CCCC(c2ccccc2)O1
InChIKey: ZUOCDTAEBOQCSP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 176.21, ALogP 2.45, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): O=C(O)CC(Cc1ccc(F)cc1)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: QDDDNZKRPVNLGQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 386.42, ALogP 4.74, HBA 2, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): CCCCCCC(CC(=O)O)C(=O)c1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIKey: UOBFNJXLVSPHNN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 396.91, ALogP 5.98, HBA 2, HBD 1, PSA 54.37, QED 0.32
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccncc1
InChIKey: IONCHFSXIOHGCS-UONOGXRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 403.41, ALogP 4.1, HBA 4, HBD 1, PSA 72.26, QED 0.82
Compound (SMILES): CC(C)(C)c1nc2nc(S)nc(O)c2cc1-c1ccccc1
InChIKey: ZJASONAERXCSAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Inhibition of low pH activation of rat TRPV1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 311.41, ALogP 3.98, HBA 5, HBD 2, PSA 58.9, QED 0.53
Compound (SMILES): CC(=O)c1ccc(N/C(S)=N/CCCn2ccnc2)cc1
InChIKey: QWCZIPGLRMBPPU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 302.4, ALogP 2.87, HBA 4, HBD 2, PSA 59.28, QED 0.28
Compound (SMILES): CSc1ccc(N/C(S)=N/CCCn2ccnc2)cc1
InChIKey: NORWENIARPWRKO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 306.46, ALogP 3.39, HBA 4, HBD 2, PSA 42.21, QED 0.28
Compound (SMILES): CS/C(S)=N\CCc1ccccc1
InChIKey: CHQKWKSZGCZEQE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory activity against human IDO
Measurement: Ki = 62360 nM (pChEMBL 4.210000038146973)
Descriptors: MW 211.35, ALogP 2.88, HBA 2, HBD 1, PSA 12.36, QED 0.46
Compound (SMILES): Cc1nc(O)c2cc(-c3ccc(Cl)c(OCC(=O)O)c3)c(C(C)C)cc2n1
InChIKey: CZGRHESPSHXNFQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 4.55, HBA 5, HBD 2, PSA 92.54, QED 0.67
Compound (SMILES): C=CCN1CCc2ccccc2Cc2ccsc2CC1
InChIKey: ORWJOWKBZHUXMP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.44, ALogP 3.93, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COC(=O)[C@@H]1[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)[C@@H](C)O)C(C)C)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OQFFFFXNYGPRFJ-ABYYVJQKSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1239.39
Compound (SMILES): CC(C)(C)c1nc2nc(S)nc(O)c2cc1-c1ccc(Cl)cc1
InChIKey: BOBBYBHJYYJHHQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of low pH activation of human TRPV1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 345.86, ALogP 4.64, HBA 5, HBD 2, PSA 58.9, QED 0.5
Compound (SMILES): Cc1nc(O)c2cc(-c3ccc(Cl)cc3)c(C(C)C)cc2n1
InChIKey: WZEZOMLPFYFWSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 312.8, ALogP 5.09, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): Cc1nc(O)c2cc(-c3ccc(Cl)c(F)c3)c(C(C)C)cc2n1
InChIKey: IWRPKTFHMYNBLG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 330.79, ALogP 5.23, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): O=C(O)Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)c(F)c1
InChIKey: DXGWDHUXZJQMIN-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Displacement of [3H]-[1-beta,2beta]-testosterone from 5alpha reductase2 in human prostate homogenate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 350.35, ALogP 4.48, HBA 3, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): C=CCN1CCc2ccccc2Cc2cc(OC)c(OC)cc2CC1
InChIKey: GYLIWJFZRVUBRM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP 3.88, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(F)cc1F
InChIKey: WTZSNQXSDYHCRV-QWHCGFSZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.4, ALogP 4.99, HBA 3, HBD 1, PSA 59.37, QED 0.67
Compound (SMILES): COc1cc(-c2cc3c(O)nc(C)nc3cc2C(C)C)ccc1Cl
InChIKey: URNSHXGYROWQHW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.83, ALogP 5.1, HBA 4, HBD 1, PSA 55.24, QED 0.72
Compound (SMILES): COc1ccc(NC(=S)N(C)CCCn2ccnc2)cc1OC
InChIKey: MUEQVAIDIVXSHK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 334.45, ALogP 2.62, HBA 5, HBD 1, PSA 51.55, QED 0.79
Compound (SMILES): c1ccc2sc(NCCCn3ccnc3)nc2c1
InChIKey: XBQHNPCNHNUVCN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 258.35, ALogP 3, HBA 5, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc[n+]([O-])c1
InChIKey: UBOJDBFULGSGFH-UONOGXRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.41, ALogP 3.34, HBA 4, HBD 1, PSA 86.31, QED 0.6
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(OC(c3ccccc3)c3ccccc3)cc2)cc1
InChIKey: RSHGTUVDNJDFHP-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Displacement of [3H]-[1-beta,2beta]-testosterone from 5alpha reductase2 in human prostate homogenate
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.45, ALogP 5.78, HBA 3, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): O=C(O)c1ccc(C(=O)c2cccc(OCc3ccccc3)c2)cc1
InChIKey: UBSDFPUNDIGYKJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Displacement of [3H]-[1-beta,2beta]-testosterone from 5alpha reductase2 in human prostate homogenate
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 332.36, ALogP 4.19, HBA 3, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccccn1
InChIKey: MCSXMZQCYVMFSK-UONOGXRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 403.41, ALogP 4.1, HBA 4, HBD 1, PSA 72.26, QED 0.82
Compound (SMILES): Clc1ccc2nc(NCCCn3ccnc3)sc2c1
InChIKey: XEGDWNUIHARSRJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 292.8, ALogP 3.65, HBA 5, HBD 1, PSA 42.74, QED 0.73
Compound (SMILES): COc1ccc2nc(NCCCn3ccnc3)sc2c1
InChIKey: QHOYZXWCDBWHKH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.38, ALogP 3, HBA 6, HBD 1, PSA 51.97, QED 0.71
Compound (SMILES): COc1cc2nc(NCCCn3ccnc3)sc2cc1OC
InChIKey: SHJILGRDUFMVAB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.4, ALogP 3.01, HBA 7, HBD 1, PSA 61.2, QED 0.68
Compound (SMILES): c1ccc(C2CCC3c4[nH]c5ccccc5c4CCN23)cc1
InChIKey: JIOFRZLMAPMCJC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 4.6, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): COc1cc(OC)cc(-c2cn(-c3cc(OC)cc(OC)c3)nn2)c1
InChIKey: YAWBIJKGFFUIFI-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 341.37, ALogP 2.97, HBA 7, HBD 0, PSA 67.63, QED 0.69
Compound (SMILES): S=C(NCCCn1ccnc1)Nc1ccc2c(c1)OCCO2
InChIKey: GLUGXCUFUWKAJR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 318.4, ALogP 2.03, HBA 5, HBD 2, PSA 60.34, QED 0.65
Compound (SMILES): O=C1OCCC1c1ccccc1
InChIKey: QGHNDAKWOGAJHS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 162.19, ALogP 1.72, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): c1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C21
InChIKey: JVHLWTOVJFEQIQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 3.63, HBA 1, HBD 1, PSA 19.03, QED 0.65
Compound (SMILES): COc1cc(N/C(S)=N/CCCn2ccnc2)cc(OC)c1
InChIKey: DSGYCCLPERQUIB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 320.42, ALogP 2.69, HBA 5, HBD 2, PSA 60.67, QED 0.36
Compound (SMILES): COc1ccc(/N=C(\S)NCCCn2ccnc2)c(OC)c1
InChIKey: SGQVMDKCGLZQOU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 320.42, ALogP 2.5, HBA 5, HBD 2, PSA 60.67, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)NCCCn2ccnc2)cc1OC
InChIKey: LKDYKDGKIWTNQD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 304.35, ALogP 2.11, HBA 5, HBD 2, PSA 77.41, QED 0.77
Compound (SMILES): c1ccc(C2CCN3CCc4c([nH]c5ccccc45)C23)cc1
InChIKey: XOMCRCUXIXQLCN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 4.25, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): O=C1CC(c2ccccc2)CO1
InChIKey: YFNSPPHTAARSPD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 162.19, ALogP 1.72, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ncccn1
InChIKey: NBVPPUPOOFIQSO-QWHCGFSZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.4, ALogP 3.5, HBA 5, HBD 1, PSA 85.15, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccncn1
InChIKey: AIKDBDMUDJJIGH-QWHCGFSZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 404.4, ALogP 3.5, HBA 5, HBD 1, PSA 85.15, QED 0.83
Compound (SMILES): COc1cc(N/C(S)=N/CCCn2ccnc2)cc(OC)c1OC
InChIKey: JGXDXIDOUTYMPQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 350.44, ALogP 2.7, HBA 6, HBD 2, PSA 69.9, QED 0.33
Compound (SMILES): Cc1nc(O)c2cc(-c3cccc(OCCN(C)C)c3)c(C(C)C)cc2n1
InChIKey: LVLMFBPPCOVTEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 365.48, ALogP 4.37, HBA 5, HBD 1, PSA 58.48, QED 0.7
Compound (SMILES): CCc1nc(O)c2cc(-c3ccc(Cl)cc3)c(C(C)C)cc2n1
InChIKey: SMYWPERQFSVUNS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.83, ALogP 5.34, HBA 3, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): CC(C)c1cc2nc(N)nc(O)c2cc1-c1ccc(Cl)cc1
InChIKey: DWZSRSHWSPALHK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 313.79, ALogP 4.36, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: ZSVDQQIAIVOVRI-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Displacement of [3H]-[1-beta,2beta]-testosterone from 5alpha reductase2 in human prostate homogenate
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.36, ALogP 4.19, HBA 3, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): CCN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: HNSLMUBRFVOOOR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)Cc1ccccc1CCN(C)CC2
InChIKey: PYYAOBHOXQTAKZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 311.43, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): O=C(O)Cc1ccc(C(=O)c2ccc(Oc3ccc(Br)cc3)cc2)cc1
InChIKey: XVHMPUZJYISELN-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Displacement of [3H]-[1-beta,2beta]-testosterone from 5alpha reductase2 in human prostate homogenate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.25, ALogP 5.1, HBA 3, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): c1ccc(CCN2CCc3ccccc3Cc3[nH]c4ccccc4c3CC2)cc1
InChIKey: OWJLZZGIONWNSN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.54, ALogP 5.4, HBA 1, HBD 1, PSA 19.03, QED 0.5
Compound (SMILES): c1ccc2c(c1)CCN(CC1CC1)CCc1c([nH]c3ccccc13)C2
InChIKey: JJMBGYMAWGZMGZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 330.48, ALogP 4.57, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): CN1CCc2ccccc2Cc2ccn(C)c2CC1
InChIKey: KUEQQBRCJDOEEZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 254.38, ALogP 2.65, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): CCOc1cc(-c2cc3c(O)nc(C)nc3cc2C(C)C)c(Cl)cc1Cl
InChIKey: RDXYILULMATWRW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 391.3, ALogP 6.14, HBA 4, HBD 1, PSA 55.24, QED 0.58
Compound (SMILES): COC(=O)[C@H]1[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)[C@@H](C)O)C(C)C)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OQFFFFXNYGPRFJ-ACLQEYHMSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1239.39
Compound (SMILES): COC(=O)[C@@H]1[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)[C@@H](C)O)C(C)C)[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LWTMKUVSXZCOFO-ABYYVJQKSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1240.38
Compound (SMILES): CCCCOc1cc(-c2cc3c(O)nc(C)nc3cc2C(C)C)ccc1Cl
InChIKey: BWRSQHUDQIKDHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 384.91, ALogP 6.27, HBA 4, HBD 1, PSA 55.24, QED 0.51
Compound (SMILES): CN1CCc2ccccc2Cc2ccsc2CC1
InChIKey: FHSMMEAYPKEOAQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned D4 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 257.4, ALogP 3.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN1CCCCc2[nH]c3ccccc3c2CC1
InChIKey: KLXDUXXJNISNMK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 228.34, ALogP 2.98, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Cc1nc(O)c2cc(-c3ccc(Cl)c(O)c3)c(C(C)C)cc2n1
InChIKey: SDJBVSNFLVGNIH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 1343 nM (pChEMBL 5.869999885559082)
Descriptors: MW 328.8, ALogP 4.79, HBA 4, HBD 2, PSA 66.24, QED 0.71
Compound (SMILES): COc1cc(Cl)cc(-c2cc3c(O)nc(C)nc3cc2C(C)C)c1
InChIKey: WNBCBESKJBXZIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 342.83, ALogP 5.1, HBA 4, HBD 1, PSA 55.24, QED 0.72
Compound (SMILES): CCOc1cc(-c2cc3c(O)nc(C)nc3cc2C(C)C)ccc1Cl
InChIKey: YTZUAMKAMKGUOC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 356.85, ALogP 5.49, HBA 4, HBD 1, PSA 55.24, QED 0.67
Compound (SMILES): COCCOc1cc(-c2cc3c(O)nc(C)nc3cc2C(C)C)ccc1Cl
InChIKey: VNQPMWHOGFTRSA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 386.88, ALogP 5.11, HBA 5, HBD 1, PSA 64.47, QED 0.6
Compound (SMILES): Cc1nc(O)c2cc(-c3ccc(Cl)c(OCCO)c3)c(C(C)C)cc2n1
InChIKey: SFLUCHRLEIGXBQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 372.85, ALogP 4.46, HBA 5, HBD 2, PSA 75.47, QED 0.69
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)CCCC1c1ccccc1
InChIKey: NPHHQESYNYBBOA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 4.72, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): CCCOc1cc(-c2cc3c(O)nc(C)nc3cc2C(C)C)ccc1Cl
InChIKey: ICAKHSWCSZCVGZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.88, ALogP 5.88, HBA 4, HBD 1, PSA 55.24, QED 0.61
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChIKey: ZRGQCEQPAHCYJU-WQRHYEAKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3' processing step of wt HIV1 integrase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 406.39, ALogP 1.66, HBA 7, HBD 2, PSA 118.6, QED 0.35
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2F)c(=O)n(Cc2ccccc2F)c1=O
InChIKey: YDLORTWEOBCEIX-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3' processing step of wt HIV1 integrase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 442.37, ALogP 1.94, HBA 7, HBD 2, PSA 118.6, QED 0.33
Compound (SMILES): CCN1CCc2c([nH]c3ccccc23)Cc2ccccc2C1
InChIKey: GILRVKMKQIBKOK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 4.14, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): Cc1nc(O)c2cc(-c3ccc(C)c(Cl)c3)c(C(C)C)cc2n1
InChIKey: CSSXBRYDHQMZRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 326.83, ALogP 5.4, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c(=O)n(Cc2ccc(F)cc2)c1=O
InChIKey: HLDCJCSFVGWROF-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3' processing step of wt HIV1 integrase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 442.37, ALogP 1.94, HBA 7, HBD 2, PSA 118.6, QED 0.33
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: PTYLCCXXQCUODH-WDZFZDKYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3' processing step of wt HIV1 integrase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.27, ALogP 0.14, HBA 6, HBD 3, PSA 129.46, QED 0.41
Compound (SMILES): CCOc1cc(-c2cc3c(O)nc(C)nc3cc2C(C)C)ccc1OC
InChIKey: SMRGWACWHWFFKL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 352.43, ALogP 4.84, HBA 5, HBD 1, PSA 64.47, QED 0.71
Compound (SMILES): O=C1CCCC(c2ccccc2)N1CCC1=CCc2ccccc21
InChIKey: GYEPXPNIWUTXDF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 4.77, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)CCC(c2ccccc2)C1
InChIKey: QCWKGBLDWYTWHW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 4.37, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CN1CCCC(c2ccccc2)c2[nH]c3ccccc3c2CC1
InChIKey: AEHACZVHKAVVDK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 4.57, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): O=C(CCCC(O)c1ccccc1)NCCC1=CCc2ccccc21
InChIKey: PGWPCIPGEIHMJD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.04, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): CN1CCCCCc2[nH]c3ccccc3c2CC1
InChIKey: MHEDUIZPBANEAM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.37, ALogP 3.37, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CN(C)CC/N=C1\C=C(O)c2nn(-c3ccccc3)cc2C1=O
InChIKey: BDFCWGAKDHODAU-NBVRZTHBSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory activity against recombinant CDC25C
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 310.36, ALogP 1.97, HBA 6, HBD 1, PSA 70.72, QED 0.94
Compound (SMILES): C[C@H](/C(S)=N/CCCn1ccnc1)c1ccccc1
InChIKey: FXMZGSXGXXTNAW-ZDUSSCGKSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 273.41, ALogP 3.41, HBA 3, HBD 1, PSA 30.18, QED 0.37
Compound (SMILES): S/C(=N\CCCn1ccnc1)C(c1ccccc1)c1ccccc1
InChIKey: CSSAXZOMYOUCNO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.48, ALogP 4.43, HBA 3, HBD 1, PSA 30.18, QED 0.29
Compound (SMILES): c1ccc2c3c([nH]c2c1)CCCCCN(CC1CC1)CC3
InChIKey: CNISFKKNHMIEDJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.43, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CCc1nc2c(o1)C(=O)C(NCCN(C)C)=CC2=O
InChIKey: SRILEEXJDSPVHB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory activity against recombinant CDC25C
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 263.3, ALogP 0.65, HBA 6, HBD 1, PSA 75.44, QED 0.84
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)CC(c2ccccc2)CC1
InChIKey: MEHMCAALFDXXGP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 304.44, ALogP 4.37, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): COc1ccc(C2(/C(S)=N/CCCn3ccnc3)CC2)cc1
InChIKey: AQEGNLMSOGQXBC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.44, ALogP 3.34, HBA 4, HBD 1, PSA 39.41, QED 0.37
Compound (SMILES): S=C(NCCCn1ccnc1)C1(c2ccc(Cl)cc2)CCC1
InChIKey: VVOREFRSZVGYBN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 333.89, ALogP 3.97, HBA 3, HBD 1, PSA 29.85, QED 0.64
Compound (SMILES): S=C(NCCCn1ccnc1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: BGLOWEJADLYGOQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 347.92, ALogP 4.36, HBA 3, HBD 1, PSA 29.85, QED 0.62
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)CCCCC1c1ccccc1
InChIKey: LSIBHGOFKYGMOL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.46, ALogP 5.11, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(C(F)(F)F)nc1
InChIKey: JKMJQRRLCJXPOK-QWHCGFSZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.41, ALogP 5.12, HBA 4, HBD 1, PSA 72.26, QED 0.62
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2ccc(C(F)(F)F)nc2)[C@@H](C)CN1c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JKMJQRRLCJXPOK-OLZOCXBDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 471.41, ALogP 5.12, HBA 4, HBD 1, PSA 72.26, QED 0.62
Compound (SMILES): Cc1cc(CC(=O)O)ccc1C(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: XPAYPQXQKZWIEL-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Displacement of [3H]-[1-beta,2beta]-testosterone from 5alpha reductase2 in human prostate homogenate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 346.38, ALogP 4.65, HBA 3, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): c1ccc(C2CCCC3c4[nH]c5ccccc5c4CCN23)cc1
InChIKey: ZPEMCDCOAWNLMW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 4.99, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): O=C1OCCCC1c1ccccc1
InChIKey: APIRTAHEBTZNSZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 176.22, ALogP 2.11, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1nc(O)c2cc(-c3ccc4c(c3)OCO4)c(C(C)C)cc2n1
InChIKey: IYEAGCFZPPMXAJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 322.36, ALogP 4.16, HBA 5, HBD 1, PSA 64.47, QED 0.77
Compound (SMILES): CN1CCc2ccccc2Cc2ccccc2CC1
InChIKey: BXOLXXSMCLYDNG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 251.37, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): S=C(NCCCn1ccnc1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: KDLMAYKKEIDNEO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 366.49, ALogP 3.84, HBA 4, HBD 2, PSA 51.11, QED 0.47
Compound (SMILES): CCOC(=O)C(CCCBr)c1ccccc1
InChIKey: FGGBBRGHOVLLJV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.18, ALogP 3.51, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): O=C1C(c2ccccc2)CCCN1CCc1c[nH]c2ccccc12
InChIKey: BHZIBLVRNQOXJN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 4.12, HBA 1, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): Cc1ccncc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C
InChIKey: ZYQMCQSKJUKEMB-LSDHHAIUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 417.44, ALogP 4.41, HBA 4, HBD 1, PSA 72.26, QED 0.79
Compound (SMILES): CN1CCCC(c2ccccc2)Cc2[nH]c3ccccc3c2CC1
InChIKey: FSJRHAHONPJFLQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.46, ALogP 4.76, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): CCOc1ccc(N/C(S)=N/CCCn2ccnc2)cc1
InChIKey: NWNREZFTOBJNEO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.42, ALogP 3.07, HBA 4, HBD 2, PSA 51.44, QED 0.36
Compound (SMILES): COc1ccc(N/C(S)=N/CCCn2ccnc2)cc1
InChIKey: VLASDOVTGWEWMG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 290.39, ALogP 2.68, HBA 4, HBD 2, PSA 51.44, QED 0.37
Compound (SMILES): S=C(NCCCn1ccnc1)Nc1ccc2c(c1)OCO2
InChIKey: UAINRIKYJYESPU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 5660 nM (pChEMBL 5.25)
Descriptors: MW 304.38, ALogP 1.99, HBA 5, HBD 2, PSA 60.34, QED 0.65
Compound (SMILES): Cc1cncc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)c1
InChIKey: OFVGSVGLWAREOV-LSDHHAIUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.44, ALogP 4.41, HBA 4, HBD 1, PSA 72.26, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1
InChIKey: FYZOWFODXSCFKL-LSDHHAIUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.44, ALogP 4.41, HBA 4, HBD 1, PSA 72.26, QED 0.79
Compound (SMILES): CN1CCCCC(c2ccccc2)c2[nH]c3ccccc3c2CC1
InChIKey: DVRFGSUDPKIMDT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.46, ALogP 4.96, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: ODBZJKXOIQSFOA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 dopamine receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cccc(N/C(S)=N/CCCn2ccnc2)c1
InChIKey: WDKHXZOVJVNYFS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 290.39, ALogP 2.68, HBA 4, HBD 2, PSA 51.44, QED 0.37
Compound (SMILES): Cc1nc(O)c2cc(-c3ccc(Cl)c(OCC4CCC4)c3)c(C(C)C)cc2n1
InChIKey: KHBJMEWQCJILRV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 396.92, ALogP 6.27, HBA 4, HBD 1, PSA 55.24, QED 0.55
Compound (SMILES): Cc1nc(O)c2cc(-c3ccc(Cl)c(OC(C)C)c3)c(C(C)C)cc2n1
InChIKey: RVJKMGDFPIJABO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.88, ALogP 5.87, HBA 4, HBD 1, PSA 55.24, QED 0.62
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(=O)c5ccccc5)cc4)cc3)cc2n(CCC)c1=O
InChIKey: JUHUTNWCKIRBFC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 564.64, ALogP 5.23, HBA 7, HBD 2, PSA 115.19, QED 0.21
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CS(=O)(=O)N5CCCC5)cc4)cc3)cc2n(CCC)c1=O
InChIKey: ARQDPBXHSFRPRH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 607.73, ALogP 3.92, HBA 8, HBD 2, PSA 135.5, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(OCc5ccccc5)cc4)cc3)cc2n(CCC)c1=O
InChIKey: BEDJXTZHYOLEPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 566.66, ALogP 5.57, HBA 7, HBD 2, PSA 107.35, QED 0.21
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(=O)NCCc5ccc(OC)cc5)cc4)cc3)cc2n(CCC)c1=O
InChIKey: SKLQFFSOFCTHCQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 637.74, ALogP 4.98, HBA 8, HBD 3, PSA 136.45, QED 0.16
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(S(=O)(=O)c5ccccc5)cc4)cc3)cc2n(CCC)c1=O
InChIKey: ZBJNVPHANKXVEI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 600.7, ALogP 4.83, HBA 8, HBD 2, PSA 132.26, QED 0.22
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NC
InChIKey: DOXCBDOMNQSXHD-PDNXYAFSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 584.71, ALogP 1.66, HBA 7, HBD 3, PSA 143.14, QED 0.41
Compound (SMILES): C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2
InChIKey: YVOANJDXSYMLHZ-KFYVJBMYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 610.75, ALogP 2.22, HBA 7, HBD 3, PSA 143.14, QED 0.29
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: JUOTYAXVJMXIJJ-RTWQMTKCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human wild type MC4R expressed in HEK293 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1353.55
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)O
InChIKey: RNFQOFNPWITQST-UGUJXKDMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 628.72, ALogP 1.12, HBA 8, HBD 4, PSA 180.44, QED 0.29
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1Cc3ccccc3C1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: TUHFONVJWAMROS-GVXAZHQCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 851.01, ALogP 2.59, HBA 9, HBD 4, PSA 192.55, QED 0.2
Compound (SMILES): CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: XICAUTQYHONJLM-FIEFGXDVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 788.94, ALogP 1.98, HBA 9, HBD 4, PSA 192.55, QED 0.23
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CC(=O)O)cc4)cc3)cc2n(CCC)c1=O
InChIKey: UUSZMPVCNIYGRD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 518.57, ALogP 3.62, HBA 7, HBD 3, PSA 135.42, QED 0.28
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)cc2n(CCC)c1=O
InChIKey: RIQAZSHUWAMREQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.53, ALogP 3.7, HBA 7, HBD 3, PSA 118.35, QED 0.32