lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc21
InChIKey: WUZQMFLEFDTVMG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.44, ALogP 1.5, HBA 7, HBD 2, PSA 121.07, QED 0.63
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccncc1
InChIKey: HHPQNKUDRNOSDS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.46, ALogP 2.71, HBA 7, HBD 2, PSA 113.65, QED 0.51
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccc(Br)cc1
InChIKey: BOASSNHPGATZRF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 510.37, ALogP 4.08, HBA 6, HBD 2, PSA 100.76, QED 0.43
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCCc1ccccc1
InChIKey: PQPOQASWNKXWGE-QUURXOELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 365.56, ALogP 5.79, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1C
InChIKey: MNGYQAYMFXQRBL-YSVLISHTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 261.41, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CC
InChIKey: BBWJYOVFJGUTSY-YXJHDRRASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 275.44, ALogP 4.18, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)CNC(=O)CC(F)(F)F)cc1
InChIKey: SIJCBADTDAULTA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 408.38, ALogP 2.83, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CC2)cc1
InChIKey: SBYDVCNHRKXOCI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 434.41, ALogP 3.36, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)cc1
InChIKey: PFRCFLJPPNZTNJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 430.46, ALogP 2.51, HBA 6, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccoc1
InChIKey: RYRCTIRXKBLKLQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 421.43, ALogP 2.91, HBA 7, HBD 2, PSA 113.9, QED 0.53
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2c([N+](=O)[O-])cccc21
InChIKey: ICNXRKQDLGCNBR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 456.48, ALogP 3.22, HBA 8, HBD 2, PSA 143.9, QED 0.44
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: SEJVDCGZEHMMFJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 565.68, ALogP 4.18, HBA 10, HBD 2, PSA 104.74, QED 0.26
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1ccc(Cl)cc1)C(F)(F)F
InChIKey: AGGMHZBJHNUETP-LJQANCHMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor by Fluorescence polarization
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.83, ALogP 5.69, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)[C@H](C)NC(=O)CC(F)(F)F)cc1
InChIKey: FJRMPKGHJIYTNT-ZDUSSCGKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.4, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CC(C)Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: VYPYSWWKHUDIRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.46, ALogP 2.92, HBA 6, HBD 2, PSA 100.76, QED 0.71
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc21
InChIKey: NDGAAHHNCVCWLL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.47, ALogP 3.45, HBA 6, HBD 2, PSA 100.76, QED 0.66
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(Cl)ccc21
InChIKey: TWLXPLMKQBRUHP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.93, ALogP 3.97, HBA 6, HBD 2, PSA 100.76, QED 0.63
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: QNJAKUMXJFWQOG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 580.69, ALogP 4.63, HBA 10, HBD 3, PSA 121.73, QED 0.21
Compound (SMILES): CC(C)(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: NKWIMCBPGHUOKU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 425.51, ALogP 3.7, HBA 6, HBD 2, PSA 100.76, QED 0.67
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(OCC#N)ccc21
InChIKey: QFXIOPUUUDMJAN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 466.52, ALogP 3.22, HBA 8, HBD 2, PSA 133.78, QED 0.57
Compound (SMILES): NC(=O)O[C@@H]1Cc2ccccc2[C@@H]1C1=C(O)[C@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)N=C1
InChIKey: TXVHFDSHRAWPHE-YXCXSNCSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against isolated wild-type HIV1 protease
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 625.72, ALogP 4.55, HBA 8, HBD 4, PSA 152.7, QED 0.24
Compound (SMILES): CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)NC/C=C/c2ccccc2)=C(C)N1
InChIKey: CQONRXCYBUXUES-JXMROGBWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.91, ALogP 4.49, HBA 3, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1ccc(Cl)cc1)C(F)(F)F
InChIKey: AGGMHZBJHNUETP-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor by Fluorescence polarization
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 404.83, ALogP 5.69, HBA 2, HBD 1, PSA 29.46, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: PQWVLTVOZZLFQY-NJNPRVFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 323.48, ALogP 4.62, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCCc2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: OUWLFPDEWNFHLB-PDVBFRJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 427.63, ALogP 6.63, HBA 2, HBD 1, PSA 23.47, QED 0.44
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3cccnc3c21
InChIKey: IXEONLGAFBTDDR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding to human 5HT2A receptor expressed in CHO cells
Measurement: EC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c(C2CC(C)CC[C@H]2C(C)C)c(O)c1
InChIKey: JLGDXTIZMZJIMY-CKHPTIKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU243 from CB1 receptor in Sabra rat brain
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.61, ALogP 7.52, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1
InChIKey: UIDNJSJRQSMKIV-JGGQBBKZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 247.38, ALogP 3.45, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1Cc1ccccc1
InChIKey: STAHNRBMYYBQQC-QTGUNEKASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.51, ALogP 5.36, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2ccccc2[N+](=O)[O-])/C1=C(\O)OC/C=C/c1ccccc1
InChIKey: ZZLTYWIQWSLERQ-WZOCBGHISA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 434.45, ALogP 5.01, HBA 6, HBD 2, PSA 122.26, QED 0.36
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)OC/C=C/c1ccccc1
InChIKey: ACGHEWAAABJPII-CSCOHQSASA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 434.45, ALogP 5.01, HBA 6, HBD 2, PSA 122.26, QED 0.36
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(C(=O)O)ccc21
InChIKey: XRTZVPYBFWMSFF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 455.49, ALogP 3.01, HBA 7, HBD 3, PSA 138.06, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc21
InChIKey: ZPKMKJSCLPHGRV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 457.48, ALogP 3.02, HBA 7, HBD 2, PSA 117.83, QED 0.62
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCc1cccs1
InChIKey: DCEPABMUFIIPTG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 3.57, HBA 7, HBD 2, PSA 100.76, QED 0.49
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(I)c2)/C1=C(\O)OC/C=C/c1ccccc1
InChIKey: VTFIIBUAQZLPSH-JTVBIEDISA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 515.35, ALogP 5.71, HBA 4, HBD 2, PSA 79.12, QED 0.38
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(OCCCC#N)ccc21
InChIKey: MXOMUFBSQFYWDV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 4328 nM (pChEMBL 5.360000133514404)
Descriptors: MW 494.57, ALogP 4, HBA 8, HBD 2, PSA 133.78, QED 0.45
Compound (SMILES): C/C=C/Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: XKRZKSKEEPLGHX-NSCUHMNNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.44, ALogP 2.84, HBA 6, HBD 2, PSA 100.76, QED 0.66
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1-c1ccccc1
InChIKey: OUGVNXFNEABXRQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.45, ALogP 3.26, HBA 6, HBD 2, PSA 100.76, QED 0.52
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccccc1
InChIKey: TZGXXSCQCVEASE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 431.47, ALogP 3.32, HBA 6, HBD 2, PSA 100.76, QED 0.52
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(Br)ccc21
InChIKey: WHNHGZBJBSNDCI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 490.38, ALogP 4.08, HBA 6, HBD 2, PSA 100.76, QED 0.57
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCCN3C(=O)CCc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: JTXRDCDRBGVWLB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 4054 nM (pChEMBL 5.389999866485596)
Descriptors: MW 503.61, ALogP 5.06, HBA 5, HBD 0, PSA 52.57, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(C/C=C/CN3C(=O)CCc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: UZZUNWBAZUITJX-VOTSOKGWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 487.57, ALogP 4.45, HBA 5, HBD 0, PSA 52.57, QED 0.58
Compound (SMILES): COc1cc2c(Nc3ncc(CNC(=O)c4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: FHFXXELCOMBVAO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 580.69, ALogP 4.38, HBA 10, HBD 3, PSA 121.73, QED 0.21
Compound (SMILES): COc1ccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc1OC
InChIKey: XYZMTWPLQIFNDJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 348.36, ALogP 2.75, HBA 4, HBD 2, PSA 80.42, QED 0.71
Compound (SMILES): O=C(O)C1CC2(c3ccc(F)cc3)NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1
InChIKey: BAFNRJAFKSSKNK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.49, ALogP 4.48, HBA 5, HBD 3, PSA 79.82, QED 0.47
Compound (SMILES): O=S1(=O)N=C(c2c(O)nc3ccccc3c2O)Nc2ccccc21
InChIKey: ZHQPRBRAQYOKMI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.35, ALogP 2.21, HBA 6, HBD 3, PSA 111.88, QED 0.63
Compound (SMILES): COC(=O)c1cccc(C2C(C(=O)O)=C(C)N=C(C)/C2=C(/O)OC/C=C/c2ccccc2)c1
InChIKey: KFRMNXBDRQMDJK-RIXMRIHHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 447.49, ALogP 4.89, HBA 6, HBD 2, PSA 105.42, QED 0.46
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(C(=O)O)c2)/C1=C(\O)OC/C=C/c1ccccc1
InChIKey: PJVKDRACEUPJIP-XPZLNGDFSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 433.46, ALogP 4.8, HBA 5, HBD 3, PSA 116.42, QED 0.54
Compound (SMILES): FC(F)(F)c1cc(CNC2CCC3CCC2(c2ccccc2)N3)cc(C(F)(F)F)c1
InChIKey: ZUWWPTFJXXNGIJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.42, ALogP 5.62, HBA 2, HBD 2, PSA 24.06, QED 0.62
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)/C1=C(\O)OCCC(c1ccccn1)c1ccccn1
InChIKey: BYUOFIBSOBKYKW-AZPGRJICSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 503.99, ALogP 6.06, HBA 6, HBD 2, PSA 104.9, QED 0.36
Compound (SMILES): CC(C)[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: LUDLDYBUCPLMCL-WDJPJFJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 351.53, ALogP 5.26, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: NAJNBKZODYMPGW-QUURXOELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.56, ALogP 5.79, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(C)c2)/C1=C(\O)OC/C=C/c1ccccc1
InChIKey: PCEJWTDHGBEYCE-FPHPFGGXSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 403.48, ALogP 5.41, HBA 4, HBD 2, PSA 79.12, QED 0.63
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCc1ccsc1
InChIKey: MDRVZOZKBDFRFI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 3.57, HBA 7, HBD 2, PSA 100.76, QED 0.49
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CNC1CCC2CCC1(c1ccccc1)N2
InChIKey: GXIFPPFQXPIEKY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 406.45, ALogP 4.49, HBA 4, HBD 2, PSA 42.52, QED 0.74
Compound (SMILES): COc1cc2c3c(c4c5ccccc5[nH]c4c2c(OC)c1OC)C(=O)NC3=O
InChIKey: WMBYWABZHUPZDB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 376.37, ALogP 3.38, HBA 5, HBD 2, PSA 89.65, QED 0.54
Compound (SMILES): COc1ccccc1CN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: QYFDJULDEBKKKE-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding to human 5HT2B receptor expressed in CHO cells
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 345.45, ALogP 4.38, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCN)C[C@@]1(C)c1cccc(O)c1
InChIKey: AVDLRCXTQMKTCH-QTGUNEKASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 352.52, ALogP 3.95, HBA 3, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): CC(=O)NCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: GUSBPHHTGKVYTP-DNVKUUNQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 394.56, ALogP 4.13, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): Cc1cccc2c1c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C
InChIKey: BFAVMKAYKUEKSQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 425.51, ALogP 3.62, HBA 6, HBD 2, PSA 100.76, QED 0.66
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2c(-c3ccccc3)cccc21
InChIKey: RNWNVAVOWHWAOH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 487.58, ALogP 4.98, HBA 6, HBD 2, PSA 100.76, QED 0.41
Compound (SMILES): CS(=O)(=O)NCC1CC2(c3ccc(F)cc3)NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1
InChIKey: NUTYWRAIFXRNNI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 557.61, ALogP 3.94, HBA 6, HBD 3, PSA 88.69, QED 0.38
Compound (SMILES): COC(=O)c1c(OCCN2CCCCC2)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: KSKXCLMAVSEKHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR kinase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 483.52, ALogP 5.01, HBA 7, HBD 0, PSA 86.05, QED 0.32
Compound (SMILES): COc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C
InChIKey: QQICNKWXQZELSJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.51, ALogP 3.32, HBA 7, HBD 2, PSA 109.99, QED 0.63
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc([N+](=O)[O-])ccc21
InChIKey: JDKIXWVODUGXRO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 456.48, ALogP 3.22, HBA 8, HBD 2, PSA 143.9, QED 0.44
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCC1CCCCC1
InChIKey: WKHUJGFKHHPASV-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding to human 5HT2A receptor expressed in CHO cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.47, ALogP 4.75, HBA 3, HBD 1, PSA 29.85, QED 0.73
Compound (SMILES): CCc1ccc(S(=O)(=O)N2C3CCCC2C2c4c(cc(OC)cc4OC)CCN2C3=O)cc1
InChIKey: UIEYFILNLTYGIJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.59, ALogP 3.32, HBA 5, HBD 0, PSA 76.15, QED 0.67
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccccc1[N+](=O)[O-]
InChIKey: UQWMBPJHPDHLRI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.47, ALogP 3.22, HBA 8, HBD 2, PSA 143.9, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C
InChIKey: WXZAZGKXKATEBK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.55, ALogP 3.49, HBA 8, HBD 2, PSA 127.06, QED 0.51
Compound (SMILES): O=c1c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2cc(F)ccc2n1CCC1CC1
InChIKey: QEMCDXCXSVPAAB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.46, ALogP 3.02, HBA 6, HBD 2, PSA 100.76, QED 0.67
Compound (SMILES): C=CCN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: QEQBGMMNBYPMCR-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding to human 5HT2B receptor expressed in CHO cells
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 265.36, ALogP 3.35, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)/C1=C(\O)OCCC(c1ccccc1)c1ccccc1
InChIKey: OJSOLYAYFTWUPT-KDJFERLWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 502.01, ALogP 7.27, HBA 4, HBD 2, PSA 79.12, QED 0.32
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1cccc([N+](=O)[O-])c1
InChIKey: YSVGTCNLBJNOHK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 476.47, ALogP 3.22, HBA 8, HBD 2, PSA 143.9, QED 0.34
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: IPMMYQNHLBNIDN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 2442 nM (pChEMBL 5.610000133514404)
Descriptors: MW 476.47, ALogP 3.22, HBA 8, HBD 2, PSA 143.9, QED 0.34
Compound (SMILES): C[C@H](N)Cn1ccc2cc(Cl)c3ncccc3c21
InChIKey: GSMBZPFAFVMZKF-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding to human 5HT2A receptor expressed in CHO cells
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 259.74, ALogP 3.19, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)Cc2cnc(Nc3ncnc4cc(OCCCN5CCC[C@H]5CO)c(OC)cc34)s2)c1
InChIKey: YIQYJKSVIIKEJE-FQEVSTJZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 578.7, ALogP 4.25, HBA 11, HBD 3, PSA 130.96, QED 0.2
Compound (SMILES): O=C(O)Cn1ccc2ccc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)cc21
InChIKey: OQVNJRQZIUNACE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]L-783483 from human PPAR alpha by SPA assay
Measurement: IC50 = 4486 nM (pChEMBL 5.349999904632568)
Descriptors: MW 479.53, ALogP 5.96, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: DUHQVLKKFXKCFZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 5592 nM (pChEMBL 5.25)
Descriptors: MW 355.38, ALogP 1.81, HBA 6, HBD 2, PSA 100.76, QED 0.69
Compound (SMILES): CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: DZYPLUQOZHFGDL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 369.4, ALogP 2.29, HBA 6, HBD 2, PSA 100.76, QED 0.72
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(F)c2)/C1=C(\O)OC/C=C/c1ccccc1
InChIKey: HPSPJGKHZJPIEU-JTVBIEDISA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 407.44, ALogP 5.24, HBA 4, HBD 2, PSA 79.12, QED 0.64
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)/C1=C(\O)OC/C=C/c1ccccc1
InChIKey: UULGDZGGKIVPDB-JTVBIEDISA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.9, ALogP 5.76, HBA 4, HBD 2, PSA 79.12, QED 0.58
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: ZXWVCCFKIRBLDP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2cnn1CC(F)(F)F
InChIKey: BLFSFPLFARTKFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.22, ALogP 5.12, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): CCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: SQSZIRTZMLJECR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 383.43, ALogP 2.68, HBA 6, HBD 2, PSA 100.76, QED 0.72
Compound (SMILES): Cc1nc(Cn2c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c(O)c3ccccc32)cs1
InChIKey: CEWAUQVQLFBMHH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.52, ALogP 3.08, HBA 8, HBD 2, PSA 113.65, QED 0.49
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2cccc(Br)c2)/C1=C(\O)OC/C=C/c1ccccc1
InChIKey: OHSZUHVYBSEVDW-JTVBIEDISA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 468.35, ALogP 5.87, HBA 4, HBD 2, PSA 79.12, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)N(CCCCN1CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC1)C(=O)CCC2=O
InChIKey: KTJXBGFKGUUNHP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 577.65, ALogP 4.72, HBA 8, HBD 0, PSA 88.1, QED 0.42
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3CCC(=O)CCC3=O)CC2)cc(C(F)(F)F)n1
InChIKey: FKDUMTZHFXGASD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 469.55, ALogP 3.28, HBA 6, HBD 0, PSA 69.64, QED 0.6
Compound (SMILES): C=CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: LHJCMMLVXFHWOC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.41, ALogP 2.45, HBA 6, HBD 2, PSA 100.76, QED 0.68
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCNC(=O)c2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: LNEHCLOLWAQHIF-NTGKZJMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 456.63, ALogP 5.42, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCC(=O)c4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: FKHBHNWGBJHKGW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 517.6, ALogP 4.7, HBA 6, HBD 0, PSA 69.64, QED 0.52
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: DEKKPOFNXDYMKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]L-783483 from human PPAR alpha by SPA assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCN2CCCC2)C[C@@]1(C)c1cccc(O)c1
InChIKey: RWTHZAWTEOQTJR-GEWUYGHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.61, ALogP 5.09, HBA 3, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): COc1cc2c(Nc3ncc(C(=O)Nc4ccc(F)cc4)s3)ncnc2cc1OCCCN1CCOCC1
InChIKey: GUKNWLMFOBWSRH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 538.61, ALogP 4.33, HBA 10, HBD 2, PSA 110.73, QED 0.29
Compound (SMILES): O=C(O)Cn1ccc2c(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cccc21
InChIKey: OSODZFHPHPHFGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]L-783483 from human PPAR alpha by SPA assay
Measurement: IC50 = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCCc1ccccc1
InChIKey: KHCXUVHIAQRFLC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.53, ALogP 3.9, HBA 6, HBD 2, PSA 100.76, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(Cn2c(=O)c(C3=NS(=O)(=O)c4ccccc4N3)c(O)c3ccccc32)cc1
InChIKey: HROXIXHKSOPLKI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.58, ALogP 4.61, HBA 6, HBD 2, PSA 100.76, QED 0.44
Compound (SMILES): COc1cc2c(Nc3nc(CC(=O)Nc4cccc(F)c4)cs3)ncnc2cc1OCCCN1CCOCC1
InChIKey: NFCAJLCVTMPSFF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 552.63, ALogP 4.26, HBA 10, HBD 2, PSA 110.73, QED 0.26
Compound (SMILES): CC1=NC(C)=C(C(=O)O)C(c2ccccc2)/C1=C(\O)OC/C=C/c1ccccc1
InChIKey: ITRNXHBAJLHILT-DUGIXLBPSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibitory activity against N-type calcium channel by calcium influx into IMR32 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.45, ALogP 5.1, HBA 4, HBD 2, PSA 79.12, QED 0.67
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2c(F)cccc21
InChIKey: JJMAXGLXXFRXDZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 429.47, ALogP 3.45, HBA 6, HBD 2, PSA 100.76, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2C[C@H](CC(N)=O)c3ccccc32)=C1O
InChIKey: SZXMMSAEIYQCPU-PJFCGOKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against isolated wild-type HIV1 protease
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 609.77, ALogP 5.9, HBA 6, HBD 4, PSA 134.24, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
InChIKey: GOKZEHPYAIHCMO-FQEVSTJZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 566.66, ALogP 4.38, HBA 10, HBD 3, PSA 121.73, QED 0.21
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCC
InChIKey: NHWSLIKPWGFCKE-KVSKMBFKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 289.46, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: VIPXJADEILSYRZ-ILZDJORESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 303.49, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: COMBRMJRXRQTHS-FBBABVLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 317.52, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3S(=O)(=O)c1ccc(Nc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: DMNWZDIEDDQCFD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 623.73, ALogP 4.52, HBA 9, HBD 1, PSA 115.87, QED 0.37
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC([C@H]2c3ccccc3C[C@H]2O)=C1O)O[C@H]1CCOC1
InChIKey: KJVZZFORYMMJSP-JVGQXRASSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against isolated wild-type HIV1 protease
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 582.7, ALogP 4.44, HBA 7, HBD 4, PSA 120.61, QED 0.28
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2c(Cl)cccc21
InChIKey: QBXMZPPXWQCZHV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 445.93, ALogP 3.97, HBA 6, HBD 2, PSA 100.76, QED 0.63
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2c(Br)cccc21
InChIKey: KGZFFNUWOCFUNU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 490.38, ALogP 4.08, HBA 6, HBD 2, PSA 100.76, QED 0.57
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCCc4c(O)cccc43)CC2)cc(C(F)(F)F)n1
InChIKey: MONABEPWKHXIEW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 519.61, ALogP 4.77, HBA 6, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccc(Cl)cc21
InChIKey: QENHUICVZOYUIM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.93, ALogP 3.97, HBA 6, HBD 2, PSA 100.76, QED 0.63
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4F)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
InChIKey: DYAYBUDFGBTDNI-KRWDZBQOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.65, ALogP 4.52, HBA 10, HBD 3, PSA 121.73, QED 0.21
Compound (SMILES): CCCCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: CWLAOZOVCXCXKJ-CZTZKLFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 331.54, ALogP 5.74, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNC(=O)[C@@H](C)NC(=O)CC(F)(F)F)cc1
InChIKey: FJRMPKGHJIYTNT-CYBMUJFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor expressed in CHO cells
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.4, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(N)ccc21
InChIKey: JOEBQVGINQUNSN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 426.5, ALogP 2.9, HBA 7, HBD 3, PSA 126.78, QED 0.55
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(O)ccc21
InChIKey: DSCOOCCDVOWIRV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.48, ALogP 3.02, HBA 7, HBD 3, PSA 120.99, QED 0.59
Compound (SMILES): CC(C)n1nnc2cc(C(=O)O)ccc21
InChIKey: RUTVRAJKELSHCC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 205.22, ALogP 1.71, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): COc1cc2c(Nc3ncc(CNS(=O)(=O)c4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: ZJPUQUNOMKGXTC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 616.74, ALogP 3.93, HBA 11, HBD 3, PSA 138.8, QED 0.19
Compound (SMILES): O=C(O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21
InChIKey: YLXUCIABXCKZJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]L-783483 from human PPAR alpha by SPA assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 479.53, ALogP 5.96, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): COc1ccc2[nH]cc(C3=C(c4cc(OC)c(OC)c(OC)c4)C(=O)NC3=O)c2c1
InChIKey: DUTFDUUUIFMAED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 408.41, ALogP 2.77, HBA 6, HBD 2, PSA 98.88, QED 0.61
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: OBWNOAVQXDDGSD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 456.48, ALogP 3.19, HBA 7, HBD 2, PSA 124.55, QED 0.49
Compound (SMILES): CCCCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: ZRMUGVIQLQKBBD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 4.05, HBA 4, HBD 2, PSA 70.91, QED 0.59