lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)CCC)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: NICDEABUTXUDDT-QZKSFBAFSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 678.82, ALogP 4.71, HBA 12, HBD 2, PSA 171.96, QED 0.08
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)CCCCCCC)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: WUQLQXXDPCOWPP-QXCANBNISA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 734.92, ALogP 6.27, HBA 12, HBD 2, PSA 171.96, QED 0.05
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)c1ccccc1)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IPSARTWLPPYJPY-MODQAZCNSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 712.83, ALogP 5.22, HBA 12, HBD 2, PSA 171.96, QED 0.08
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)c1ccc(-c3ccccc3)cc1)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: BALKAFKOOJUWBH-ITTWOECOSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 > 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 788.93, ALogP 6.89, HBA 12, HBD 2, PSA 171.96, QED 0.06
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)Cc1ccc(-c3ccccc3)cc1)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: XDSHLRNNHBOXJI-DGKTYNJKSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 802.96, ALogP 6.82, HBA 12, HBD 2, PSA 171.96, QED 0.06
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](O)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: UBPDDZPGODTCDF-CQDUWLBUSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 580.67, ALogP 2.58, HBA 11, HBD 3, PSA 165.89, QED 0.11
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)c1ccccc1)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: BJSGVGGVGMYLFU-ODURVGTKSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 628.67, ALogP 2.88, HBA 12, HBD 2, PSA 171.96, QED 0.19
Compound (SMILES): Cc1cc2cc(NC(=O)c3ccccc3)ccc2[nH]1
InChIKey: GXRAVFCYXQCDLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 250.3, ALogP 3.73, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2[Se]1
InChIKey: KKXBBIBSXXTEOZ-FMDGEEDCSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human O-GlcNAcase after 5 mins by Lineweaver-Burke plot analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 266.15
Compound (SMILES): O=Nc1c(-c2ccccc2)cc2ccccn12
InChIKey: DSKALQAVJDUVQW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 222.25, ALogP 4, HBA 3, HBD 0, PSA 33.84, QED 0.6
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)CCC)C[C@@H]1OC(C)(C)O[C@]3(C)C(=O)O[C@@H]2[C@]13OC(=O)CCC
InChIKey: SLNAHPFKHPPWGH-RAFIBHRSSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 > 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 718.88, ALogP 6.51, HBA 12, HBD 0, PSA 149.96, QED 0.06
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)CCC)C[C@@H]1OC(C)(C)O[C@]3(C)C(=O)O[C@@H]2[C@]13O
InChIKey: CXZIEDGFHZJIDO-CIAPBTRISA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 648.79, ALogP 5.16, HBA 11, HBD 1, PSA 143.89, QED 0.1
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)CCC)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)OC(=O)CCC
InChIKey: HNPKZMPFTORRQD-NGBXUZPPSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 748.91, ALogP 6.06, HBA 13, HBD 1, PSA 178.03, QED 0.06
Compound (SMILES): CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1O)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O
InChIKey: YOVFFYMBLFQIJK-GPSDQAQXSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 > 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 568.66, ALogP 2.41, HBA 11, HBD 3, PSA 165.89, QED 0.14
Compound (SMILES): CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)c1ccccc1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O
InChIKey: SLJFWQMVDYJHLN-DEQNJMTHSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 672.77, ALogP 4.28, HBA 12, HBD 2, PSA 171.96, QED 0.13
Compound (SMILES): CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)c1cccc(C)c1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O
InChIKey: BESJMQDNPAGIEM-UFHCJVJASA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 686.79, ALogP 4.58, HBA 12, HBD 2, PSA 171.96, QED 0.13
Compound (SMILES): CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)Cc1ccc(-c3ccccc3)cc1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O
InChIKey: WFOZBPGEJMYMEN-XKMOGLOPSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 762.89, ALogP 5.87, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)c1ccccc1-c1ccccc1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O
InChIKey: IBBVPEDTDGPJPH-DDFXXJDFSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 748.87, ALogP 5.94, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)c1ccc(C)cc1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O
InChIKey: PFPDLIWWCKWAQA-UFHCJVJASA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 686.79, ALogP 4.58, HBA 12, HBD 2, PSA 171.96, QED 0.13
Compound (SMILES): CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)c1ccc(-c3ccccc3)cc1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O
InChIKey: WCJJPGJOVXCNNY-DDFXXJDFSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay
Measurement: IC50 > 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 748.87, ALogP 5.94, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): Cc1cc2cc(NC(=O)c3cccc(Cl)c3)ccc2[nH]1
InChIKey: SSPHXZNBIVJTMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 31040 nM (pChEMBL 4.510000228881836)
Descriptors: MW 284.75, ALogP 4.38, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): Cc1cc2cc(NC(=O)C3CCCCC3)ccc2[nH]1
InChIKey: VFQGCSZINPSFBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 69420 nM (pChEMBL 4.159999847412109)
Descriptors: MW 256.35, ALogP 4, HBA 1, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): O=C1Cc2cc(OC(=O)c3ccccc3)ccc2O1
InChIKey: XEJNGIWUKCFTGJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 11570 nM (pChEMBL 4.940000057220459)
Descriptors: MW 254.24, ALogP 2.37, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-RNJXMRFFSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 267.25, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: XBMYGWDNDKJGAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 275.35, ALogP 4.29, HBA 4, HBD 1, PSA 37.28, QED 0.85
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCC3)n2)c(Cl)c1
InChIKey: LJDWNJHXJAENBL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.25, ALogP 5.46, HBA 4, HBD 1, PSA 37.28, QED 0.76
Compound (SMILES): C=C1C(C)=C(C#N)C(=O)N1c1ccccc1C(F)(F)F
InChIKey: CUNRZLSTHSQJPH-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 278.23, ALogP 3.41, HBA 2, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): O=C1Cc2cc(OC(=O)c3cccc(Cl)c3)ccc2O1
InChIKey: SSTJIOSNVDVGCQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 288.69, ALogP 3.02, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): COC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: CCGPYXNWAPIXLX-DCIOQESFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 600.72, ALogP 3.37, HBA 7, HBD 4, PSA 150.65, QED 0.1
Compound (SMILES): COC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NC(=O)CCN=C(N)N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: QOLSQLDQCMTXJR-CWXLWGFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 586.69, ALogP 2.98, HBA 7, HBD 4, PSA 150.65, QED 0.15
Compound (SMILES): COC[C@H]1O[C@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: CCGPYXNWAPIXLX-CTARAAFWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 600.72, ALogP 3.37, HBA 7, HBD 4, PSA 150.65, QED 0.1
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(OCOc5ccccc5)c(OCOc5ccccc5)c4)CC2C3)c1
InChIKey: XFAABCIEOFWLDB-MABIQQTPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 133.97 nM (pChEMBL 6.869999885559082)
Descriptors: MW 688.83, ALogP 6.8, HBA 8, HBD 2, PSA 116.52, QED 0.14
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(CN4CCN(C)CC4)c3)CC2C1)C(C)C
InChIKey: MSGLJZRUHLHKNC-SUGVMOKCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 53.95 nM (pChEMBL 7.269999980926514)
Descriptors: MW 598.25, ALogP 6.69, HBA 4, HBD 1, PSA 42.06, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCC(CCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: TURPWDNGSKAUDF-JFTKIIHVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 79.98 nM (pChEMBL 7.099999904632568)
Descriptors: MW 606.69, ALogP 6.12, HBA 4, HBD 1, PSA 93.51, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCC(CN(C(=O)Nc2cc(Cl)nc(Cl)c2)C2CC[C@]3(c4cccc(CN5CC[C@H](O)C5)c4)CC3C2)CC1
InChIKey: HQSKPDKYNHSDCK-XZUPZEEQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 8.892 nM (pChEMBL 8.050000190734863)
Descriptors: MW 650.67, ALogP 4.97, HBA 6, HBD 2, PSA 106.08, QED 0.39
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HEVKQILECXRYNK-AMEOFWRWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 585.7, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HEVKQILECXRYNK-ZIZDPRJYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FSPHKCSMYIGZLU-AMEOFWRWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 621.76, ALogP 1, HBA 7, HBD 5, PSA 184.92, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FSPHKCSMYIGZLU-ZIZDPRJYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 621.76, ALogP 1, HBA 7, HBD 5, PSA 184.92, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: UNASWFPNYIABKP-LJWNLINESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 607.73, ALogP 0.61, HBA 7, HBD 5, PSA 184.92, QED 0.19
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: UNASWFPNYIABKP-UNFRKHOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 607.73, ALogP 0.61, HBA 7, HBD 5, PSA 184.92, QED 0.19
Compound (SMILES): O=C(CF)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(Cl)cc2)O[C@@](OCc2cccc(F)c2F)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: GKUUIJYNUIUVCX-QWNWARSQSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc domain expressed in CHO-Lec1 cells by surface plasmon resonance
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 590.94, ALogP 0.67, HBA 8, HBD 6, PSA 174.65, QED 0.22
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCC3)n2)c(F)c1
InChIKey: JSAGSTLNHOZIBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 293.34, ALogP 4.43, HBA 4, HBD 1, PSA 37.28, QED 0.85
Compound (SMILES): COC(=O)[C@H](c1cc(Cl)cc(Cl)c1)[C@H]1CCCCN1
InChIKey: DRFWSKBVUOJFQQ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)[C@H](c1cc(C)cc(C)c1)[C@H]1CCCCN1
InChIKey: OQNVWHLLYQJVEV-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 261.36, ALogP 2.7, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: DXJZMDHZORRCLP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 305.83, ALogP 5.2, HBA 4, HBD 1, PSA 37.28, QED 0.79
Compound (SMILES): COC(=O)[C@H](c1ccc(O)cc1)[C@H]1CCCCN1
InChIKey: XVXFNANJMMTNSO-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound was tested for its affinity at the rat striatal dopamine transporter by the displacement of [3H]WIN-35428
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 249.31, ALogP 1.79, HBA 4, HBD 2, PSA 58.56, QED 0.8
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: PTYUVQNFUDLXLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 289.38, ALogP 4.68, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: KHLVZVWWHKJADP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 285.42, ALogP 4.85, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): COC(=O)[C@H](c1cccc(N)c1)[C@H]1CCCCN1
InChIKey: ITXNZCYPEALEPN-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 248.33, ALogP 1.67, HBA 4, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): COC(=O)[C@H](c1ccc(N)cc1)[C@H]1CCCCN1
InChIKey: RWBBMMXWHVZGGM-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 248.33, ALogP 1.67, HBA 4, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccccc1O
InChIKey: KROMWFWQAIFUPA-BQYQJAHWSA-N
Target: Shiga toxin subunit A (SINGLE PROTEIN), Shigella dysenteriae
UniProt: Q9FBI2
Assay: Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-based thermal shift assay
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 230.29, ALogP 3.35, HBA 3, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): COC(=O)[C@H](c1cccc(Cl)c1)[C@@]1(C)CCCCN1C
InChIKey: LGJXZANJNBVJHU-GOEBONIOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.81, ALogP 3.47, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(NCCc1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCc5ccccc5)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: MBIPYJDZEIXYNV-SCODVAETSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 754.82, ALogP -1.79, HBA 17, HBD 8, PSA 259.46, QED 0.07
Compound (SMILES): COC1CCC2C(Cc3cccc(O)c3)=NCCC2C1
InChIKey: LLTZPBVPOYOPMQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 2318 nM (pChEMBL 5.630000114440918)
Descriptors: MW 273.38, ALogP 3.21, HBA 3, HBD 1, PSA 41.82, QED 0.92
Compound (SMILES): COC(=O)[C@H](c1ccc(I)cc1)[C@H]1CCCCN1
InChIKey: KYFGACYORZGXNM-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.21, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): COC(=O)[C@H](c1cccc(Br)c1)[C@H]1CCCCN1
InChIKey: JMCTXWAIACSNAZ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4.18 nM (pChEMBL 8.380000114440918)
Descriptors: MW 312.21, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(C(=O)NCc4ccccc4)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: WSKGVZYQSPPRJM-ADXYMSLTSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 581.58, ALogP -3.2, HBA 14, HBD 7, PSA 226.98, QED 0.15
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(C(=O)Nc4cccc5ccccc45)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIKey: NYCHVOGJYRSEEK-NGTTVLEASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 617.61, ALogP -1.72, HBA 14, HBD 7, PSA 226.98, QED 0.14
Compound (SMILES): CCCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCCC)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: MVTBKMFCNHAEHU-YJYVSZKDSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 658.73, ALogP -2.68, HBA 17, HBD 8, PSA 259.46, QED 0.1
Compound (SMILES): O=C(NCc1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCc5ccccc5)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: YSEDRRHHNFQPAP-XJAYPJHFSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 726.77, ALogP -1.88, HBA 17, HBD 8, PSA 259.46, QED 0.08
Compound (SMILES): C=CCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCC=C)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: YFEXMDNNGSBKCD-XHUDOCLYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 626.65, ALogP -3.91, HBA 17, HBD 8, PSA 259.46, QED 0.1
Compound (SMILES): CC(O)CNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCC(C)O)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: XENMMIMWSABZKP-FYNBYZPISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 662.68, ALogP -5.52, HBA 19, HBD 10, PSA 299.92, QED 0.1
Compound (SMILES): COCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NCCOC)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: IGZMVQIQMLJKRT-XHUDOCLYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 662.68, ALogP -4.98, HBA 19, HBD 8, PSA 277.92, QED 0.09
Compound (SMILES): COC1=CCC2=C(CCNC2Cc2ccccc2O)C1
InChIKey: FVEYYRFWCXVVTP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 2.92, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): C=C1C(C)=C(C#N)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: MIVMWMWJXZIPMS-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 279.13, ALogP 3.69, HBA 2, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1
InChIKey: FRDKCJHFGXPOAW-AQTBWJFISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(C#N)cc3)cs2)CC1
InChIKey: MIJORRJONMCVIG-HKWRFOASSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: VKHBISVTMMOAPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 319.86, ALogP 5.59, HBA 4, HBD 1, PSA 37.28, QED 0.59
Compound (SMILES): C[C@H]1CN(CC(=O)N(C)c2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: JTGRNPYKTUVLFU-XKDCRVNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Sprague-Dawley rat mu opioid receptor by liquid scintillation counting
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 364.49, ALogP 3.58, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): CCN(C(=O)CN1C[C@H](C)[C@@]2(C)C[C@H]1Cc1ccc(O)cc12)c1ccccc1
InChIKey: OQTGVOPTUXMAMC-WPSZSDGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Sprague-Dawley rat mu opioid receptor by liquid scintillation counting
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.52, ALogP 3.97, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccncc3)cc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: AQQDXLPBCNHRIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2 receptor expressed in HEK293 cells
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 470.66, ALogP 4.85, HBA 5, HBD 1, PSA 42.84, QED 0.51
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: MHNXSUUHELFLSP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2 receptor expressed in HEK293 cells
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 469.67, ALogP 5.45, HBA 4, HBD 1, PSA 29.95, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C(F)(F)F)nc3ccccc23)cc1Cl
InChIKey: GOTZARBBZPTYAC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 395.77, ALogP 5.56, HBA 3, HBD 2, PSA 63.25, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C(F)(F)F)nc3ccccc23)cc1
InChIKey: IIRMSJMKEDXBLS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.32, ALogP 4.91, HBA 3, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccccc1/C=C/c1ccccc1)C2=O
InChIKey: SQCQOVHHAAFDJI-ADSQIOCHSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24A1 expressed in CHO cells
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 366.46, ALogP 6.08, HBA 2, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc(-c4cc[nH]n4)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZBZMAQIIJNNGCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.55, ALogP 5.14, HBA 5, HBD 2, PSA 82.72, QED 0.34
Compound (SMILES): CS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN
InChIKey: DFJVQWUUBCNWOV-MGDFUXISSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]iodotyrosyl from human SST4 receptor expressed in CHO cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 510.66, ALogP 3.22, HBA 7, HBD 3, PSA 103.04, QED 0.36
Compound (SMILES): COC[C@H]1O[C@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: GQMNOUHWFNPECB-VNOXJOTMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 585.1, ALogP 2.87, HBA 7, HBD 4, PSA 150.65, QED 0.14
Compound (SMILES): CC1(C)CC(Nc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC(C)(C)N1
InChIKey: HAGXQPOLADEXAQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of methionine aminopeptidase 2
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 485.65, ALogP 4.79, HBA 5, HBD 4, PSA 107.53, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)N(CCN2CC[C@@H](O)C2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)c1
InChIKey: KKSUGOFUOUUNLT-CVKXPUEPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 373.25 nM (pChEMBL 6.429999828338623)
Descriptors: MW 474.61, ALogP 3.98, HBA 5, HBD 2, PSA 88.83, QED 0.63
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)cc4)CC2C3)c1
InChIKey: CNWBIDNIDQATHZ-HKWHMASNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 53.95 nM (pChEMBL 7.269999980926514)
Descriptors: MW 462.57, ALogP 4.11, HBA 4, HBD 2, PSA 79.6, QED 0.68
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(CNS(C)(=O)=O)c3)CC2C1)C(C)C
InChIKey: HSSCXHCWSGPAFF-TVZUZJEFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 17.99 nM (pChEMBL 7.75)
Descriptors: MW 593.21, ALogP 5.99, HBA 4, HBD 2, PSA 81.75, QED 0.34
Compound (SMILES): CS(=O)(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: BVDOTXATIARCJK-GWPCVRSZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 592.66, ALogP 5.73, HBA 4, HBD 1, PSA 93.51, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O
InChIKey: RBICVYLACYVHQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.38, ALogP 3.95, HBA 5, HBD 1, PSA 85.08, QED 0.56
Compound (SMILES): Cn1c(=O)c(Cc2ccc(F)cc2F)cc2cnnc(-c3ccc(F)cc3F)c21
InChIKey: JBICTACFWPDHRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 399.35, ALogP 4.14, HBA 4, HBD 0, PSA 47.78, QED 0.49
Compound (SMILES): C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NGALQDLKWWSXMK-ULQOMZCQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 378.6, ALogP 4.39, HBA 3, HBD 3, PSA 60.69, QED 0.68
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: DJRNAIGSFHOUFL-HXUWFJFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(F)(F)F
InChIKey: HKLWSBIHHHYTLH-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1cnc2ccccc2c1
InChIKey: CAVWYRPALCSFGD-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.51, ALogP 2.53, HBA 5, HBD 2, PSA 77.57, QED 0.63
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: PONNEUGZCCWTAT-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.46, ALogP 2.12, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@]1(C)CC=CC(=O)N1
InChIKey: PZYIIFFQINTDON-JAMZIUPYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human CV1 cells assessed as inhibition of receptor-mediated transactivation by MMTV-luciferase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.58, ALogP 4.76, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@]1(C)CC=CC(=O)N1
InChIKey: BGVJPSPQECKBQR-XEYKCJAPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human CV1 cells assessed as inhibition of receptor-mediated transactivation by MMTV-luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.56, ALogP 4.97, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Cc4ccccc4)cc3)c21
InChIKey: HVSBMXGGSBDMBW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 3.94, HBA 5, HBD 1, PSA 69.04, QED 0.59
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(CC(=O)Nc4ccccc4)cc3)c21
InChIKey: ZGJPDTZDJUSHFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 358.4, ALogP 3.94, HBA 5, HBD 1, PSA 69.04, QED 0.59
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ncnc3ccn(CCOCCO)c23)cc1Cl
InChIKey: HZMLMSFEXUJVAY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 535.91, ALogP 5.55, HBA 7, HBD 3, PSA 110.53, QED 0.24
Compound (SMILES): COCCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: AAPMNKHOEMXGDK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 505.88, ALogP 6.19, HBA 6, HBD 2, PSA 90.3, QED 0.31
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc([N+](=O)[O-])cc1
InChIKey: WXZFAWFIMBPTEP-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 368.43, ALogP 3.91, HBA 5, HBD 0, PSA 72.68, QED 0.44
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(Cl)cc1
InChIKey: SUYRDAUAEDYGHW-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 357.88, ALogP 4.65, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC)O[C@@H]3CO)[C@@H]2O)nn1
InChIKey: SFOUWMVFSNZALF-ACEVIUSNSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 505.48, ALogP -4.77, HBA 14, HBD 7, PSA 226.98, QED 0.18
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: NGYZSQNQKKMNLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 303.41, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCCCC3)n2)c(Cl)c1
InChIKey: CJSWQSHRFRRFMC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.31, ALogP 6.24, HBA 4, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCCC3)n2)c(F)c1
InChIKey: RHWSSVMHPLYFAR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 321.4, ALogP 5.21, HBA 4, HBD 1, PSA 37.28, QED 0.62
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1
InChIKey: MWIASLNTAGRGGA-ZJPWWDJASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from oxytocin receptor in human uterus tissue
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 554.78, ALogP 1.52, HBA 7, HBD 2, PSA 129.88, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)nc2ccccc12
InChIKey: JNJOVFCNMUJKJQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.74, ALogP 5.55, HBA 2, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(C(F)(F)F)nc2ccccc12
InChIKey: SFISUHOOUADALI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 415.29, ALogP 5.8, HBA 3, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccccc1C(F)(F)F)C2=O
InChIKey: POZWQFDHWOZPRT-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24A1 expressed in CHO cells
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 334.34, ALogP 4.7, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): CCc1ccccc1CC1CCc2cc(OC)ccc2C1=O
InChIKey: KIPPVJIXXVROQE-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24A1 expressed in CHO cells
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 294.39, ALogP 4.25, HBA 2, HBD 0, PSA 26.3, QED 0.84