lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(NC(=O)Cc3ccccc3)CC2)c1
InChIKey: BABAHNGGVSLMEF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.55, ALogP 4.81, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: UGXSRTBMCGSHRK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 548.64, ALogP 4.37, HBA 7, HBD 3, PSA 130.09, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCNCC3)cc2)c2ccccc2n1
InChIKey: SKOOTXQZWQKIPT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 448.52, ALogP 2.73, HBA 6, HBD 4, PSA 112.58, QED 0.33
Compound (SMILES): Cn1c(=O)c(C#N)c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: DKMBEYUSXSCEOR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 450.93, ALogP 3.87, HBA 7, HBD 1, PSA 79.52, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2noc(S)n2)c1
InChIKey: BMBGUFRRNRYFDC-WBAQKLHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 764.87, ALogP -0.01, HBA 14, HBD 9, PSA 285.13, QED 0.06
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKPFQTRKARZYLE-NOGCUKNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 960.1, ALogP 1.5, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC(NC(=O)[C@@H]1CC2(CCCC2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: OGQBSZUAEHZESX-OMVUIKPJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 752.95, ALogP 3.39, HBA 8, HBD 4, PSA 183.32, QED 0.19
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: CCCPJDHTMQAJPJ-CMMMQLPKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 744.93, ALogP 2.48, HBA 9, HBD 4, PSA 192.55, QED 0.18
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKPFQTRKARZYLE-YKEIYGJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 960.1, ALogP 1.5, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: MGSVVADKJYNHMZ-ONDVBNBYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 742.92, ALogP 2.09, HBA 9, HBD 4, PSA 192.55, QED 0.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YVOYRMXNVINXII-PREDZLEHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 912.06, ALogP 1.11, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C3(c4ccc(Cl)cc4)CCCCC3)CC2)c1
InChIKey: HEILLZBUQBOKMO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 533.11, ALogP 7.12, HBA 4, HBD 1, PSA 50.8, QED 0.34
Compound (SMILES): CCCN1CCC(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)(C(=O)NO)CC1
InChIKey: GTCRWKBEGBSXDD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.6, ALogP 3.85, HBA 6, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): CN1C2C3C4N(C)C5C(C1[C@]5(CO)[C@H]3c1ccccc1)[C@@H](c1ccccc1)[C@@]24CO
InChIKey: WZSQMXOEDSPYOP-HCDYMSSMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 402.54, ALogP 2.15, HBA 4, HBD 2, PSA 46.94, QED 0.82
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: MSHRDJHOMYCZBB-NGNWLLNHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 serine protease
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 712.89, ALogP 2.18, HBA 8, HBD 4, PSA 183.32, QED 0.2
Compound (SMILES): COC(=O)c1c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n(C)c1=O
InChIKey: LAIJWJGRMZCXLT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 483.95, ALogP 3.78, HBA 8, HBD 1, PSA 82.03, QED 0.55
Compound (SMILES): Cn1c(=O)c(C(=O)N2CCCC2)c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: SRSOWXVISAPYSC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.03, ALogP 4.23, HBA 7, HBD 1, PSA 76.04, QED 0.54
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCN(C(=O)C(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: ZVSJOTVLDZPITK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 532.64, ALogP 4.01, HBA 6, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C3(c4ccccc4)CCNCC3)CC2)c1
InChIKey: DWMQJCAMZAGHHZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 499.66, ALogP 4.89, HBA 5, HBD 2, PSA 62.83, QED 0.46
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: HBYOIHRPSQTDLO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 504.63, ALogP 4.38, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: WIFSQEZIILGJQU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 526.62, ALogP 2.4, HBA 7, HBD 3, PSA 137.93, QED 0.3
Compound (SMILES): O=C(NCC1(C(=O)NO)CCOCC1)c1ccc(OCc2ccnc3ccccc23)cc1
InChIKey: GVQWIKRRQMZNKU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 435.48, ALogP 2.85, HBA 6, HBD 3, PSA 109.78, QED 0.39
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: MIUWEXKKKWGHOC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 518.66, ALogP 4.63, HBA 6, HBD 3, PSA 103.79, QED 0.3
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2ccnc2)n1
InChIKey: KRGHLRHSKTUTEW-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.57, ALogP 3.37, HBA 7, HBD 2, PSA 93.96, QED 0.46
Compound (SMILES): C#CC(C)(C)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: ALAICNBWAOLDPL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 514.63, ALogP 3.99, HBA 6, HBD 3, PSA 103.79, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(CC(CO[N+](=O)[O-])[N+](=O)[O-])cc(C(C)(C)C)c1O
InChIKey: LSHRKZRURMVUIR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.4, ALogP 3.38, HBA 6, HBD 1, PSA 115.74, QED 0.62
Compound (SMILES): CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(C(C)(C)C)nc(-n2ccnc2)n1
InChIKey: WVSQVLSGTGRSAP-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 416.57, ALogP 3.33, HBA 7, HBD 2, PSA 93.96, QED 0.55
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2ccnc2C)n1
InChIKey: YOLNDTGOQZAAEG-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.6, ALogP 3.68, HBA 7, HBD 2, PSA 93.96, QED 0.44
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(CN(C)Cc1no[n+]([O-])c1C(N)=O)O2
InChIKey: RVOOGFBREZBHMZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.44, ALogP 1.25, HBA 7, HBD 2, PSA 128.76, QED 0.74
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(c4ccccc4)CC3)cc2)c2ccccc2n1
InChIKey: FAKDVMIECOUVIL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 524.62, ALogP 4.79, HBA 6, HBD 3, PSA 103.79, QED 0.23
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccccn1
InChIKey: XKVMOBBNFSXUMW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 503, ALogP 4.9, HBA 7, HBD 1, PSA 68.62, QED 0.4
Compound (SMILES): N#Cc1c(O)nc2ccc(Cl)cc2c1NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: VWGMHCJKUIOSFN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.9, ALogP 4.27, HBA 7, HBD 2, PSA 90.64, QED 0.63
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)c2)n1
InChIKey: LSWLTZPZKXPTID-DEOSSOPVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 576.66, ALogP 5.94, HBA 8, HBD 2, PSA 103.19, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(Cc4ccccc4)CC3)cc2)c2ccccc2n1
InChIKey: PACKAWWLZSBYDP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 538.65, ALogP 4.78, HBA 6, HBD 3, PSA 103.79, QED 0.21
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(C)c2)n1
InChIKey: MQNKPYWBQDGVMO-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 430.6, ALogP 3.68, HBA 7, HBD 2, PSA 93.96, QED 0.44
Compound (SMILES): Cn1c(=O)c(C#N)c(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc21
InChIKey: DRUMVTPJIGDIHS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.98, ALogP 5.29, HBA 5, HBD 1, PSA 61.06, QED 0.45
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc(Cl)cc3)c2)n1
InChIKey: HKPMERYHLSRFPG-DEOSSOPVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 527.11, ALogP 5.69, HBA 7, HBD 2, PSA 93.96, QED 0.25
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc(F)cc3)c2)n1
InChIKey: SUDOUFNWRDDRHU-DEOSSOPVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 510.66, ALogP 5.18, HBA 7, HBD 2, PSA 93.96, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)C(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: OVSGONSKJHXDJO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 532.64, ALogP 4.15, HBA 6, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1
InChIKey: HGOSOJPKSWUKED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 454.57, ALogP 4.2, HBA 6, HBD 0, PSA 50.6, QED 0.44
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1CCNC1=O
InChIKey: MOFYSSKDMWISNA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.88, ALogP 3.49, HBA 6, HBD 2, PSA 79.38, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c3[nH]cnc3n2)cc1
InChIKey: COPIEKYOHOQDKK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 302.34, ALogP 3.7, HBA 4, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c3[nH]c(-c4ccccc4)nc3n2)cc1
InChIKey: UHWGSYGCZUMSMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 348.41, ALogP 5.35, HBA 3, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)CC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: FQARNXJHFBTHOY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 546.67, ALogP 4.54, HBA 6, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): CCOc1cc(/C=C/c2cc(OC)cc(OC)c2)ccc1O
InChIKey: QLVFTUVYNJDWKN-AATRIKPKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 300.35, ALogP 3.98, HBA 4, HBD 1, PSA 47.92, QED 0.82
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C(C)C)[C@@H](C)C(N)=O
InChIKey: OJGQFAGYVWAAAD-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 445.93, ALogP 4.26, HBA 6, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): CCCC1(C(=O)O)CCc2c1[nH]c1c(C)ccc(C#N)c21
InChIKey: GXCUYACJTXNSGX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 282.34, ALogP 3.42, HBA 2, HBD 2, PSA 76.88, QED 0.91
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H](O)C1(F)F
InChIKey: QAAGRPJCHPCOIN-UOWFLXDJSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Prunus avium
UniProt: Q43014
Assay: Inhibition of almond beta glucosidase at pH 6.8
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 183.15, ALogP -1.69, HBA 4, HBD 4, PSA 72.72, QED 0.39
Compound (SMILES): CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(-c3ccc(C(F)(F)F)cc3)c2)n1
InChIKey: OTDFQJIBRWWYCX-DEOSSOPVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 receptor transfected in CHO cell
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 560.67, ALogP 6.06, HBA 7, HBD 2, PSA 93.96, QED 0.22
Compound (SMILES): CNC(=O)[C@H]1CCCN1Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: QMGNNNRCEMYKNG-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.91, ALogP 3.88, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(CCN(C)C)[C@@H](C)C(N)=O
InChIKey: AYNCWLOKRFSIND-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.97, ALogP 3.41, HBA 7, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](CO)C(N)=O
InChIKey: PFMSFEQGLHGUNF-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.87, ALogP 2.45, HBA 7, HBD 3, PSA 113.6, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: ZROHYZUVGTZBOE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 649.64, ALogP 3.97, HBA 6, HBD 1, PSA 107.1, QED 0.42
Compound (SMILES): CN(CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Cc1no[n+]([O-])c1C(N)=O
InChIKey: LGVRQYHRALDQEH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 418.54, ALogP 2.77, HBA 6, HBD 2, PSA 119.53, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@@H]1C(=O)N(C)C
InChIKey: ZZBAYSXOXCZQAE-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 457.94, ALogP 4.23, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): COCCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@@H](C)C(N)=O
InChIKey: HUJDKQUEMHEAKI-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.93, ALogP 3.5, HBA 7, HBD 2, PSA 102.6, QED 0.48
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)CCCC(C)(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: NYBIEKRMEJEDBG-IPGRDMQTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1-alpha-25-(OH)2D3 from rat recombinant VDR
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.67, ALogP 6.98, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-QEMVGVRBSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): CC(C)NC(=O)N(c1ccc(S(C)(=O)=O)cc1)C(C)c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1
InChIKey: MIKQDQMGJFMIAZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 607.8, ALogP 6.27, HBA 6, HBD 1, PSA 113.51, QED 0.25
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: ILPPYSQNXLYJCB-BHLSWWIFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 641.83, ALogP 4.02, HBA 7, HBD 3, PSA 147.74, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(NC(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: NTMGUIDGOILDRZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 613.58, ALogP 4.42, HBA 5, HBD 1, PSA 90.03, QED 0.45
Compound (SMILES): CCCc1nc2[nH]c(-c3ccccc3)nc(-c3ccccc3)c-2n1
InChIKey: LIJDFWULFIYULY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 314.39, ALogP 4.59, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3c(Cl)cncc3Cl)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: WOGGATDLFJQWMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 514.43, ALogP 6.14, HBA 5, HBD 1, PSA 89.02, QED 0.35
Compound (SMILES): CCCC1(CC(=O)O)CCCc2c1[nH]c1c(C(N)=O)ccc(C#N)c21
InChIKey: SGWDODVGBXFOHX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 339.4, ALogP 2.99, HBA 3, HBD 3, PSA 119.97, QED 0.78
Compound (SMILES): CCCC1(C(=O)O)CCCc2c1[nH]c1c(C)ccc(C#N)c21
InChIKey: MODPSKZFBZNESH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 296.37, ALogP 3.81, HBA 2, HBD 2, PSA 76.88, QED 0.9
Compound (SMILES): CCCC1(C(=O)O)CCCc2c1[nH]c1c(F)ccc(C#N)c21
InChIKey: KRFGICBRUITTJH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.33, ALogP 3.64, HBA 2, HBD 2, PSA 76.88, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2
InChIKey: GJJIASNDJADZRK-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 262.28, ALogP 0.61, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNC(C(F)F)C2
InChIKey: FYRVUPFMMDBYMU-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.82, ALogP 3.42, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): N#Cc1ccc2c(c1)CNC(C(F)F)C2
InChIKey: OMLXOFVFPCUMJN-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 208.21, ALogP 1.84, HBA 2, HBD 1, PSA 35.82, QED 0.76
Compound (SMILES): FC(F)C1Cc2ccccc2CN1
InChIKey: NWNOYQGTPGCCSQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 183.2, ALogP 1.97, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: QZEGJCQISZVRDI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 573.57, ALogP 5.03, HBA 4, HBD 1, PSA 86.95, QED 0.46
Compound (SMILES): CCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2
InChIKey: BSGSSGUOGUGKPK-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 290.33, ALogP 1.26, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2
InChIKey: TWGLQKUHIUPIRW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 304.36, ALogP 1.65, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): COCCCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2
InChIKey: ADUJFQUWEZJTQY-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 334.39, ALogP 1.28, HBA 4, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): CCCC1(C(=O)O)CCCc2c1[nH]c1c(Cl)ccc(C(F)(F)F)c21
InChIKey: UJIFIPSJPHVBSG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 359.77, ALogP 5.3, HBA 1, HBD 2, PSA 53.09, QED 0.78
Compound (SMILES): CCCC1(C(=O)O)CCCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIKey: WXVDJFVBOHMICQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK NS5B RNA polymerase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 326.22, ALogP 4.93, HBA 1, HBD 2, PSA 53.09, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2
InChIKey: OZJCLKFAXXIZTF-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 261.29, ALogP 1.37, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CCN1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4OC)c3)CC2)(c2ccccc2)CC1
InChIKey: OIZAFWVARZBXFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.71, ALogP 5.62, HBA 5, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)F)C2
InChIKey: BRMJPPKFRBDDKQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 318.39, ALogP 2.04, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)CNC(C(F)F)C3)cc1
InChIKey: WIGSIWARHLYNEU-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 383.38, ALogP 2.68, HBA 5, HBD 2, PSA 101.34, QED 0.61
Compound (SMILES): Clc1ccc(-c2nc(-c3ccc(Cl)cc3)c3[nH]cnc3n2)cc1
InChIKey: WDBFJNSPOHEOFN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 341.2, ALogP 4.99, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC([S+]([O-])c3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: MIEWISRGDFUMGE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 582.57, ALogP 5.39, HBA 4, HBD 0, PSA 66.92, QED 0.39
Compound (SMILES): CCN1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)CC1
InChIKey: VACZJUIZGZSWET-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 532.13, ALogP 6.27, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(C)cc3)c3[nH]cnc3n2)cc1
InChIKey: DEIRTPFLGXETKT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 300.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(OC)cc3)c3[nH]cnc3n2)cc1
InChIKey: ZGJSQGNKCRURQW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 332.36, ALogP 3.7, HBA 5, HBD 1, PSA 72.92, QED 0.62
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3)c3[nH]cnc3n2)cc1
InChIKey: FPWZFVSRIINTRB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 306.76, ALogP 4.34, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: BQOSWZIEUSNZDS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 598.57, ALogP 5.05, HBA 5, HBD 0, PSA 78, QED 0.4
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c3[nH]cnc3n2)cc1
InChIKey: WNVFFQZYOFELQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Oc1ccc(/C=C/C=C/C=C/c2ccc(O)cc2)cc1
InChIKey: FXGYAFMJWIVHGO-CRQXNEITSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I](E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)styrylbenzene from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 264.32, ALogP 4.38, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccc3)c3[nH]cnc3n2)cc1
InChIKey: OPFZHJCGZXEIRY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 286.34, ALogP 4, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(Nc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: AQKXSWOKSKKJQI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 549.52, ALogP 5.69, HBA 4, HBD 1, PSA 55.89, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: OYPMHQIMQGZDHK-CRQXNEITSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I](E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)styrylbenzene from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 322.32, ALogP 4.79, HBA 4, HBD 0, PSA 86.28, QED 0.43
Compound (SMILES): Nc1ccc(/C=C/C=C/C=C/c2ccc(N)cc2)cc1
InChIKey: IZOOKGZEMKOBQA-CRQXNEITSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I](E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)styrylbenzene from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 262.36, ALogP 4.13, HBA 2, HBD 2, PSA 52.04, QED 0.64
Compound (SMILES): CNc1ccc(/C=C/C=C/C=C/c2ccc(NC)cc2)cc1
InChIKey: SWZSFUMMCHKHMM-OKWWDJPNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I](E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)styrylbenzene from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 290.41, ALogP 5.05, HBA 2, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2noc(O)n2)c1
InChIKey: QWFHMVJGYDBJAX-WBAQKLHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 748.8, ALogP -0.59, HBA 14, HBD 9, PSA 305.36, QED 0.06
Compound (SMILES): CN(C)C(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: SEVIDRCPHNOAJR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 637.67, ALogP 5.04, HBA 5, HBD 0, PSA 81.24, QED 0.36
Compound (SMILES): COc1cc(CCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc(OC)c1O
InChIKey: QZEKGLHOUATLIJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 436.44, ALogP 1.88, HBA 9, HBD 1, PSA 135.03, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@H]1CC(N)=O
InChIKey: CFQAZHZKWMMXOV-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 443.91, ALogP 4.01, HBA 6, HBD 2, PSA 93.37, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCN(C)CC1C(N)=O
InChIKey: WKIVNYVECBOILW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.93, ALogP 2.78, HBA 7, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)nc2)N(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C1
InChIKey: YKPADQOKUBADPX-UXHICEINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 486.62, ALogP 1.62, HBA 6, HBD 5, PSA 161.5, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)N(C)C)C(=O)c1nnc(C(C)C)o1
InChIKey: JBZDCVVFKJXPNQ-BZSNNMDCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 587.74, ALogP 0.73, HBA 9, HBD 4, PSA 192.7, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2nnc(-c3ccc(N(C)C)cc3)o2)cc1
InChIKey: QZFWUXSTOBKWML-RNCAPKPVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 711.89, ALogP 3.23, HBA 10, HBD 4, PSA 192.7, QED 0.16
Compound (SMILES): NCc1csc(Nc2cccc3ccccc23)n1
InChIKey: CZMREIBAMCZGIT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 255.35, ALogP 3.5, HBA 4, HBD 2, PSA 50.94, QED 0.75
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2Br)c(C)c1
InChIKey: BNQFYHDARDCMSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.35, ALogP 4.08, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2I)c(C)c1
InChIKey: RSIFVVJVZOBAIM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 479.35, ALogP 3.92, HBA 6, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): CCNCc1csc(Nc2cccc3ccccc23)n1
InChIKey: HUZWGKCDOYZVCP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.4, ALogP 4.15, HBA 4, HBD 2, PSA 36.95, QED 0.74
Compound (SMILES): CCN(CC)Cc1csc(Nc2cccc3ccccc23)n1
InChIKey: CVSCECQMWMPSDL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.45, ALogP 4.88, HBA 4, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): CC(C)c1csc(Nc2cccc3ccccc23)n1
InChIKey: UZYASSJTIRFKFN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 268.38, ALogP 5.16, HBA 3, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: IBRQMCGCNCNJMV-QZTVFXOESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 720.93, ALogP 4.06, HBA 9, HBD 4, PSA 186.07, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: QUUKVNWZLKQWBG-DHJGLREUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 606.79, ALogP 2.91, HBA 7, HBD 3, PSA 150.98, QED 0.29
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIKey: QVPGEMHCFQRUMH-ITTWVRGASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 680.87, ALogP 3.14, HBA 9, HBD 4, PSA 186.07, QED 0.2
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NC(C)(C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIKey: CKSVUVMSARWZLO-IRPOOZCJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 666.84, ALogP 2.89, HBA 9, HBD 4, PSA 186.07, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2nnc(-c3ccccc3)o2)cc1
InChIKey: WPHBFMWAIDEFLD-HRNNMHKYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 668.82, ALogP 3.16, HBA 9, HBD 4, PSA 189.46, QED 0.18
Compound (SMILES): COC(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21
InChIKey: OVQBGDVXEXINLO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 434.45, ALogP 3.98, HBA 9, HBD 1, PSA 96.73, QED 0.44
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)O)c4)c3n2)cc(OC)c1OC
InChIKey: JKYYSQBEHFFBDS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.43, ALogP 3.89, HBA 8, HBD 2, PSA 107.73, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: FAFPDPUKDHZLFG-DOIMZLEPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 489.64, ALogP 1.21, HBA 7, HBD 3, PSA 147.74, QED 0.35
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccccc1
InChIKey: ASICUTFNSATFQZ-XOWOXFMQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 551.71, ALogP 2.5, HBA 7, HBD 3, PSA 147.74, QED 0.32
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)c1
InChIKey: ATLZPMUUJRAXLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.45, ALogP 3.23, HBA 8, HBD 1, PSA 115.84, QED 0.38
Compound (SMILES): Cc1ccc(Cl)cc1-n1nnnc1SCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: KEQZZMAHNDFXDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 404.84, ALogP 3.26, HBA 8, HBD 1, PSA 115.84, QED 0.38
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccccc4C(N)=O)c3n2)cc(OC)c1OC
InChIKey: KYYKHWRYHLNUCH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.44, ALogP 3.29, HBA 8, HBD 2, PSA 113.52, QED 0.47