lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Sc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: BCMSRTVJHVFYFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 379.87, ALogP 5.13, HBA 3, HBD 2, PSA 71.77, QED 0.52
Compound (SMILES): CC(=O)N1c2ccc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: OVWRFBGLNCIAAX-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 489.62, ALogP 7.41, HBA 3, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)/C(=C\c2ccccc2)C[C@@]3(O)C1C5
InChIKey: KALDRDBYYDIPIB-PVJVVQTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.52, ALogP 3.39, HBA 5, HBD 2, PSA 70, QED 0.58
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4Cl)cc2C[C@H]3C1C5
InChIKey: YVSJJZSJQLXGBW-VTDVTCJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.38, ALogP 5.57, HBA 4, HBD 1, PSA 45.59, QED 0.51
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc4oc5ccccc5c4c3)nc2c1
InChIKey: GJVMIPTXJYBNCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.34, ALogP 4.23, HBA 3, HBD 2, PSA 84.91, QED 0.51
Compound (SMILES): CC(=O)N1c2ccc(N)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: RTWPATFTOPMBPW-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Effective concentration for maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 308.42, ALogP 4.11, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): Nc1[nH]cc[n+]1Cc1cc(O)nc(O)n1
InChIKey: ZIXIMNJHPOIHCY-UHFFFAOYSA-O
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibitory concentration against thymidine phosphorylase of Escherichia coli
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 208.2, ALogP -0.87, HBA 5, HBD 4, PSA 111.93, QED 0.48
Compound (SMILES): Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1-c1ccccc1
InChIKey: PUJKPXPABLQPRA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.48, ALogP 5.26, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): CCN1CC[C@]23CC4Nc5ccccc5C4C[C@@]2(O)C1Cc1ccc(OC)c(O)c13
InChIKey: FSIBNMFMKHYAST-VRTRKOEESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 406.53, ALogP 3.39, HBA 5, HBD 3, PSA 64.96, QED 0.71
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(NCc3cccnc3)c(N)c2)cc(C(=O)OC)c1
InChIKey: XQXBQBIQPQXQQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immuno deficiency virus-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.51, ALogP 2.65, HBA 9, HBD 3, PSA 149.71, QED 0.33
Compound (SMILES): O=C(Nc1cccc(O)c1C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: QXBHJJXXAXXUEZ-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 349.34, ALogP 4.14, HBA 4, HBD 3, PSA 95.86, QED 0.64
Compound (SMILES): CN(C)c1ccc(CCNCC(c2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: IIFVPKZATLNHGU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 496.62, ALogP 5.47, HBA 4, HBD 1, PSA 21.75, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)c1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: NVEDIPBJYJJYQD-PYPGTEFOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Concentration required to stimulate SHP-1 enzymatic activity by 50%
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1048.1
Compound (SMILES): CCN(CC)CCCC(C)Nc1nccc(OCc2ccc(Cl)cc2Cl)n1
InChIKey: GEUWNBQWPFHPFW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.38, ALogP 5.28, HBA 5, HBD 1, PSA 50.28, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(CCNCC(c2ccc(C(C)(C)C)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: HWYVOJAPSVGJAJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 503.82, ALogP 7.11, HBA 3, HBD 1, PSA 18.51, QED 0.39
Compound (SMILES): COc1ccc(C(CNC(=O)Nc2ccc(C(C)(C)C)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: IWHKDPIAKYWOCM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 492.71, ALogP 5.81, HBA 4, HBD 2, PSA 56.84, QED 0.51
Compound (SMILES): Clc1cc(Cl)cc(CCNCC(c2ccccc2)N2CCN(C3CCCCC3)CC2)c1
InChIKey: HUEWCRPAPGAMKE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.49, ALogP 5.82, HBA 3, HBD 1, PSA 18.51, QED 0.5
Compound (SMILES): O=C(NCC(c1ccc(C(F)(F)F)cc1)N1CCN(C2CCCCC2)CC1)Nc1ccccc1
InChIKey: AHHOJFQACICXEL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 474.57, ALogP 5.52, HBA 3, HBD 2, PSA 47.61, QED 0.58
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@H]3C1C5
InChIKey: GRNLHIJZMLLROK-NOKXBWIOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 396.49, ALogP 4.26, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-MQSINFNDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2A adrenergic receptor
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-SHZHJNINSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]SCH-23390 binding to human Dopamine receptor D1
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCN(c4ccccc4)CC3)cc2)CC1
InChIKey: OZYQJQRDWKSBHB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 393.58, ALogP 4.26, HBA 4, HBD 0, PSA 18.95, QED 0.73
Compound (SMILES): C=C(N)NCCC(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1
InChIKey: FXXYFMCSKFAZQV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 476.67, ALogP 3.66, HBA 5, HBD 4, PSA 90.62, QED 0.42
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: NONWUVBJQKYHHO-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of [3H]PGD-2 binding to human chemoattractant receptor-homologous molecule expressed on Th2 cells (CRTH2)
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 402.45, ALogP 2.7, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1
InChIKey: VBGDUXMEPZYIGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 374.36, ALogP 4.03, HBA 5, HBD 2, PSA 124.14, QED 0.4
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4cccc(C(=O)O)c4)cc3)nc2c1
InChIKey: PMRXAXHHFVVMHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.37, ALogP 3.82, HBA 4, HBD 3, PSA 118.3, QED 0.49
Compound (SMILES): Oc1noc(C2CCNCC2)c1-c1ccccc1
InChIKey: QTEBXBALJGPXEP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 244.29, ALogP 2.51, HBA 4, HBD 2, PSA 58.29, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QSBMHYJVPYQAHD-BOPJXXHASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.49, ALogP 3.82, HBA 7, HBD 0, PSA 92.04, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)NCC(CC(C)C)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: GZODQAPLJTZKMB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 463.45, ALogP 5.66, HBA 3, HBD 2, PSA 47.61, QED 0.56
Compound (SMILES): Cc1ccc(CCNCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: RNQHDIZVKYTQNH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 473.63, ALogP 5.84, HBA 3, HBD 1, PSA 18.51, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(Oc2ccncc2)c1
InChIKey: YATZGUOENCNURV-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.33, ALogP 3.82, HBA 4, HBD 2, PSA 88.52, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccn4)c3)o2)c1
InChIKey: HTIZPBXCJPQDEM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 435.51, ALogP 4.95, HBA 7, HBD 1, PSA 94.32, QED 0.44
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)cc(C(=O)O)c1
InChIKey: ZACJTYZXZNARNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 471.45, ALogP 3.4, HBA 7, HBD 4, PSA 175.94, QED 0.27
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nonc2N)c(O)c1
InChIKey: YVBXSKSQHZKQOF-OVCLIPMQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 290.33, ALogP 1.65, HBA 8, HBD 3, PSA 112.8, QED 0.55
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](O)O[C@H]1n1cnc2c(NC3CCCCC3)ncnc21
InChIKey: QFBVUMCBEBYXCQ-BVIHXZOGSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26769
Assay: Inhibition of adenylyl cyclase activity in rat cortical membranes
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 335.36, ALogP 0.14, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](O)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: YDNXKDCVCHJNPR-DTVLGXAZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human adenosine A1 receptor subtype expressed in CHO cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 355.78, ALogP 0.4, HBA 9, HBD 4, PSA 125.55, QED 0.58
Compound (SMILES): C(=C(c1ccccc1)c1ccccc1)c1ccncc1
InChIKey: QSVVYMBWQOGDNI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 257.34, ALogP 4.67, HBA 1, HBD 0, PSA 12.89, QED 0.66
Compound (SMILES): CN(C)c1ccc(C(CNCCc2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: CWEGVQWABQKZJQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 496.62, ALogP 5.47, HBA 4, HBD 1, PSA 21.75, QED 0.4
Compound (SMILES): COc1ccc(C(CNCCc2ccc(F)cc2)N2CCN(C)CC2)cc1
InChIKey: FWIVRAQPMXHCNZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 371.5, ALogP 2.96, HBA 4, HBD 1, PSA 27.74, QED 0.72
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C\c1cccnc1
InChIKey: QWAFSKBCSGIDRF-XYOKQWHBSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 1937 nM (pChEMBL 5.710000038146973)
Descriptors: MW 286.17, ALogP 4.33, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCC/C2=C/c1ccncc1
InChIKey: WWXHXACFBISQTE-KAMYIIQDSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 251.33, ALogP 3.97, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): COc1ccc(C(CNC(=O)Nc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: TYSJJFAHSWGDED-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 454.59, ALogP 4.65, HBA 4, HBD 2, PSA 56.84, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)NCC(c2ccc(C(C)(C)C)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: CUUICAFATAIIHS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.71, ALogP 5.81, HBA 4, HBD 2, PSA 56.84, QED 0.51
Compound (SMILES): CCc1cccc(-c2cnc(Nc3cc(S(=O)(=O)CC)ccc3OC)o2)c1
InChIKey: OWRNZCGLKGYOBT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 386.47, ALogP 4.45, HBA 6, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)C3Cc4cccc(O)c4C2(CCN3CC2CC2)C1
InChIKey: IWZLUXJMEHSPFL-UYTNTSMZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.6, ALogP 4.81, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): COc1ccc(N/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)c(OC)c1
InChIKey: UYENAKBGTBCXSP-NTCAYCPXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 431.47, ALogP 4.91, HBA 8, HBD 1, PSA 97.38, QED 0.34
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncccc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: UUKFYSADJMUSTK-KNKPGDGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 376.46, ALogP 2.49, HBA 5, HBD 2, PSA 65.82, QED 0.84
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)N3CCCCC3)cc2)c1-c1ccccc1
InChIKey: KAKPYLZIGBNZKF-QGOAFFKASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 478.59, ALogP 6.99, HBA 4, HBD 1, PSA 62.66, QED 0.3
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)c3cccc(-c4ccccc4)c3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: RLYOMBYEKPRQCP-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 488.63, ALogP 7.45, HBA 2, HBD 1, PSA 49.41, QED 0.32
Compound (SMILES): CC(C)Oc1cc(OCCCc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: FMNFIZNNIOITMG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 434.49, ALogP 4.83, HBA 5, HBD 2, PSA 97.75, QED 0.44
Compound (SMILES): Cn1nnnc1-c1ccccc1NC(=O)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: UNTXMOHFIXMRMR-WRALFONMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 505.64, ALogP 4.65, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nccc(-c5ccccc5)c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: DKEIJHBYXUNGCD-SXNYVGIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): CCC1=N[C@H](c2ccc(OCCN3CCCCC3)cc2Cl)[C@H](c2ccc(O)cc2Cl)N1
InChIKey: CHCBYBLHOJHOQN-BJKOFHAPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effective concentration against estrogen receptor beta of MCF-7-2a cells
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.42, ALogP 5.76, HBA 5, HBD 2, PSA 57.09, QED 0.55
Compound (SMILES): CN(C)c1ccc(CCNCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: FWSPPCXTUQYBKS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 502.67, ALogP 5.6, HBA 4, HBD 1, PSA 21.75, QED 0.45
Compound (SMILES): COc1ccccc1C(CNC(=O)Nc1ccc(C)cc1)N1CCN(c2ccccc2)CC1
InChIKey: UFFBLRLCUOZSBD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 444.58, ALogP 4.69, HBA 4, HBD 2, PSA 56.84, QED 0.56
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccccc2)s1)NC(=O)c1ccccc1
InChIKey: KJOXYZTUBCHENZ-LGMDPLHJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.41, ALogP 4.27, HBA 3, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1ccnc2ccccc12
InChIKey: AUUSWOKRVZVKTK-ACCUITESSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 275.33, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)NCC(c2ccc(-c3ccccc3)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: LPGUJYWWRBKIOS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 496.7, ALogP 6.48, HBA 3, HBD 2, PSA 47.61, QED 0.39
Compound (SMILES): CC1C/C(=C\c2cccnc2)c2ccccc21
InChIKey: KMRIBBKLCIMDTB-GXDHUFHOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 221.3, ALogP 4.13, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CN(C)CCCCCNc1nccc(OCc2ccc(Cl)cc2Cl)n1
InChIKey: SLKMVBMQTWRIGI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.32, ALogP 4.51, HBA 5, HBD 1, PSA 50.28, QED 0.61
Compound (SMILES): COc1ccc(C(CNC(=O)Nc2ccc(C)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: LCWVUDNFAQQNKJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 450.63, ALogP 4.82, HBA 4, HBD 2, PSA 56.84, QED 0.64
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccccc2Cl)o1)NC(=O)c1ccccc1
InChIKey: MDOQKPLBHQPCBK-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.79, ALogP 4.46, HBA 3, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3cc(Cl)ccc3C)o2)cc1C
InChIKey: MDIFTGYHCDYHIA-QDTIIGTASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immuno deficiency virus-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.95, ALogP 3.2, HBA 6, HBD 4, PSA 141.9, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(OC)cc3)o2)c1
InChIKey: CBJPKSYXEPIIHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 388.45, ALogP 3.9, HBA 7, HBD 1, PSA 90.66, QED 0.66
Compound (SMILES): O=C(Cc1cc(Cl)cc(Cl)c1)NCC(c1ccccc1)N1CCN(C2CCCCC2)CC1
InChIKey: XZZHXQBAHUQDLK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 474.48, ALogP 5.34, HBA 3, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)NCC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: RMEABNGXSQNZGH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.55, ALogP 4.68, HBA 3, HBD 2, PSA 47.61, QED 0.62
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(C(C)=O)c3)o2)c1
InChIKey: QCQOWGLVUUYDQD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 400.46, ALogP 4.09, HBA 7, HBD 1, PSA 98.5, QED 0.6
Compound (SMILES): CC(C)Oc1cc(OCc2ccccc2F)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: MTZXGGLPHHVXRY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 424.43, ALogP 4.54, HBA 5, HBD 2, PSA 97.75, QED 0.55
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@H]3C1C5
InChIKey: QLUHBBPMGPGYMW-NOKXBWIOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.39, ALogP 5.02, HBA 4, HBD 1, PSA 45.59, QED 0.54
Compound (SMILES): CCCCOc1cccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OCCCc1ccccc1)CCC(=O)C3
InChIKey: SBGANKOPOAKMKT-WMIMGWQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 501.71, ALogP 6.28, HBA 4, HBD 0, PSA 38.77, QED 0.34
Compound (SMILES): C=C(N)NCCCC(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1
InChIKey: DLMJPGOLEWWFAJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 490.69, ALogP 4.05, HBA 5, HBD 4, PSA 90.62, QED 0.36
Compound (SMILES): COc1ccccc1C(CNCCc1cc(Cl)cc(Cl)c1)N1CCN(C2CCCCC2)CC1
InChIKey: VMFHCPVQZNTAEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 490.52, ALogP 5.83, HBA 4, HBD 1, PSA 27.74, QED 0.45
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)nc2c1
InChIKey: OPGWEOREFQXOJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 415.43, ALogP 3.09, HBA 6, HBD 4, PSA 141.61, QED 0.41
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1ccnc2ccccc12
InChIKey: AUUSWOKRVZVKTK-QBFSEMIESA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 275.33, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(CCNCC(c2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: ISRYLULACQBAPM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 527.6, ALogP 6.55, HBA 3, HBD 1, PSA 18.51, QED 0.31
Compound (SMILES): O=C(NCC(c1ccccc1)N1CCN(C2CCCCC2)CC1)Nc1ccc(C(F)(F)F)cc1
InChIKey: BCSKODLJXCHOJX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 474.57, ALogP 5.52, HBA 3, HBD 2, PSA 47.61, QED 0.58
Compound (SMILES): N#Cc1ccccc1Nc1ncc(-c2ccccc2)o1
InChIKey: FPMCYJLZCOBPEC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 261.28, ALogP 3.96, HBA 4, HBD 1, PSA 61.85, QED 0.77
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccc4F)c3)o2)c1
InChIKey: DOKIBWCVABZHOH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.51, ALogP 5.69, HBA 6, HBD 1, PSA 81.43, QED 0.39
Compound (SMILES): CCN(CC)CCCNc1nccc(OCc2ccc(Cl)cc2Cl)n1
InChIKey: FBLJILOIWISVAV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.32, ALogP 4.51, HBA 5, HBD 1, PSA 50.28, QED 0.61
Compound (SMILES): C(=C1/CCCc2ccccc21)\c1cccnc1
InChIKey: GCIGECZMYPPCHH-PTNGSMBKSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 221.3, ALogP 3.96, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): COc1ccc(CCNCC(c2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: NKQKBALSOAMMEY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 483.58, ALogP 5.41, HBA 4, HBD 1, PSA 27.74, QED 0.41
Compound (SMILES): COc1ccc(C(CNCCc2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: NRNLTIJPSVVKQO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 489.63, ALogP 5.54, HBA 4, HBD 1, PSA 27.74, QED 0.47
Compound (SMILES): CC(C)CCCC(C)Nc1nccc(OCc2ccc(Cl)cc2Cl)n1
InChIKey: GBKKOTPERKBAEJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.34, ALogP 5.99, HBA 4, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): CN1CCN(C(CNCCc2ccc(C(F)(F)F)cc2)c2ccccc2)CC1
InChIKey: NEHOBSKADCYNHP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.48, ALogP 3.83, HBA 3, HBD 1, PSA 18.51, QED 0.72
Compound (SMILES): CC(C)Oc1cc(OCCc2ccsc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: PTEMBHHJYAKKNK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to recombinant wild-type human pancreatic glucokinase expressed in Escherichia coli K-12 at 100 uM by isothermal titration calorimetry in presence of 200 mM glucose
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 426.49, ALogP 4.5, HBA 6, HBD 2, PSA 97.75, QED 0.52
Compound (SMILES): Nc1ccc(SC(C[N+](=O)[O-])c2ccc(F)cc2)cc1
InChIKey: QQZFCJMNSFXDAD-UHFFFAOYSA-N
Target: Serpin H1 (SINGLE PROTEIN), Homo sapiens
UniProt: P50454
Assay: Inhibitory concentration against Hsp47 collagen chaperone in turbidity assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 292.33, ALogP 3.52, HBA 4, HBD 1, PSA 69.16, QED 0.4
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-MQSINFNDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]SCH-23390 binding to human Dopamine receptor D1
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-SHZHJNINSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]SCH-23390 binding to human Dopamine receptor D1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCN1CCC(Oc2ccc(C#N)cc2)CC1
InChIKey: FONHGJWAIQUICY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 244.34, ALogP 2.81, HBA 3, HBD 0, PSA 36.26, QED 0.82
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C#N)cc2)CC1
InChIKey: YUULAACUMPOSJE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 244.34, ALogP 2.81, HBA 3, HBD 0, PSA 36.26, QED 0.82
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN(C)CCN(C)C)cc2)CC1
InChIKey: VCNKGHPYRPQUBF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.2138 nM (pChEMBL 9.670000076293945)
Descriptors: MW 333.52, ALogP 2.93, HBA 4, HBD 0, PSA 18.95, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1F)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: MXFQLVWOVUVANY-AWRGLXIESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 441.57, ALogP 5.6, HBA 2, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)NCC(c2ccc(C(F)(F)F)cc2)N2CCN(C)CC2)cc1
InChIKey: NTSMSQNSDHTAOW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 420.48, ALogP 4.12, HBA 3, HBD 2, PSA 47.61, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(CNCCc2ccc(C(F)(F)F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: LNFQHRMWUHDOMK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 515.71, ALogP 6.83, HBA 3, HBD 1, PSA 18.51, QED 0.39
Compound (SMILES): COc1ccc(C(CNCCc2ccc(C(C)(C)C)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: YIAJMZYNKVFSCV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 477.74, ALogP 5.82, HBA 4, HBD 1, PSA 27.74, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(Oc2ccc(F)cc2)c1
InChIKey: HPTXSHNYGZHJLA-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.33, ALogP 4.57, HBA 3, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): O=C(Nc1cccc(O)c1C(=O)O)c1ccc(Br)c(Oc2ccccc2)c1
InChIKey: DZBMWOJXZNLVRL-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.24, ALogP 4.9, HBA 4, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): CN1CCN(C(CNC(=O)Nc2ccc(F)cc2)c2ccc(N(C)C)cc2)CC1
InChIKey: ILIHLLMHUMGBRG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 399.51, ALogP 3, HBA 4, HBD 2, PSA 50.85, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(C(CNC(=O)Nc2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: PJVDPUISQGQTMX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 480.67, ALogP 5.94, HBA 3, HBD 2, PSA 47.61, QED 0.54
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(O)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: NZTQLTSJDVHTKF-QAOYNSLCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Concentration required to stimulate SHP-1 enzymatic activity by 50%
Measurement: EC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 1068.11
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1cccnc1
InChIKey: WLUDJBASYYHRDC-XYOKQWHBSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 225.27, ALogP 3.71, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): C/C(=C1/CCc2cc(F)ccc21)c1cccnc1
InChIKey: ODPLNTNLMCPYEL-RVDMUPIBSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxy-corticosterone in presence of the compound
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 239.29, ALogP 4.1, HBA 1, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIKey: YOEVLENAUPXWFX-PLRJNAJWSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.39, ALogP 6.65, HBA 3, HBD 2, PSA 67.43, QED 0.27
Compound (SMILES): Cc1ccc(CC(=O)NCC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: GFIKVUHWODPRCS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 413.57, ALogP 4.22, HBA 3, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccccc2)nc2ccccc12
InChIKey: AASFDIYMKVKTAW-ISLYRVAYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4; range = 3.6-6.1 uM
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 388.56, ALogP 5.72, HBA 4, HBD 1, PSA 41.05, QED 0.48
Compound (SMILES): O=C(NCc1cccc(CNC(=O)C(=O)NCc2ccco2)c1)C(=O)NCc1ccco1
InChIKey: CASUHSYWKAPYDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immuno deficiency virus-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.44, ALogP 0.74, HBA 6, HBD 4, PSA 142.68, QED 0.38
Compound (SMILES): N#CC1=CC(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)CC=C1n1cccn1
InChIKey: QPBTXFXXYZMNDD-KYTFRPSZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.67, ALogP 4.9, HBA 5, HBD 2, PSA 85.98, QED 0.55
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: HGXDYBCPHNQUIY-SXNYVGIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C2(CCc4ccccc42)C[C@@]3(O)C1C5
InChIKey: RXTSRSHIFAZARU-LMUDTLNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 443.54, ALogP 3.19, HBA 5, HBD 2, PSA 70, QED 0.7
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1cccc(C(F)(F)F)c1
InChIKey: XQBFHUBFBVSBMG-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 479.45, ALogP 7.08, HBA 4, HBD 2, PSA 79.65, QED 0.29
Compound (SMILES): Cn1nnnc1-c1ccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc1
InChIKey: LWUHFNIVZIRWQA-RZPFDVGOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 505.64, ALogP 4.65, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1cncnc1
InChIKey: LEJPKWXGQFBXRX-WZUFQYTHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 226.25, ALogP 3.1, HBA 2, HBD 0, PSA 25.78, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C(CNC(=O)Nc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: ZJTXGBBFIYXPJP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.68, ALogP 5.8, HBA 3, HBD 2, PSA 47.61, QED 0.57
Compound (SMILES): CN1CCN(C(CNCCc2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: MJZXBXDNOCWIQF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 391.48, ALogP 3.83, HBA 3, HBD 1, PSA 18.51, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccncc4)c3)o2)c1
InChIKey: QFOCOODPWRLBNO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 435.51, ALogP 4.95, HBA 7, HBD 1, PSA 94.32, QED 0.44
Compound (SMILES): Cc1ccccc1-c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)s1
InChIKey: SURFGTOSEHYTDW-AQTBWJFISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.44, ALogP 4.58, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): c1ccc(Oc2cccc(Nc3ncc(-c4ccccc4)o3)c2)cc1
InChIKey: JTIZQZSOCSALNJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.37, ALogP 5.88, HBA 4, HBD 1, PSA 47.29, QED 0.5