lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(F)c(Cl)c3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: LFNWLAPCMNMILF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 502.91, ALogP 3.42, HBA 6, HBD 4, PSA 136.96, QED 0.37
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3Cl)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: PNKGHZHTFNVNJN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 73400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 533.39, ALogP 3.98, HBA 6, HBD 4, PSA 136.96, QED 0.32
Compound (SMILES): CCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: PGQPSPSQMSIFKS-XGQKBEPLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.55, ALogP 2.65, HBA 6, HBD 3, PSA 112.93, QED 0.59
Compound (SMILES): CCCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: UMKDQHBGTUYJCV-SOMXGXJRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 477.57, ALogP 3.04, HBA 6, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): CCCCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: RNTNTIYBIMXUFF-SUYDQAKGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 491.6, ALogP 3.43, HBA 6, HBD 3, PSA 112.93, QED 0.49
Compound (SMILES): CCCCCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: PXEYRAVUWVPDKI-DGAWKMIRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 505.63, ALogP 3.82, HBA 6, HBD 3, PSA 112.93, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1c(C)cc(C)cc1C
InChIKey: NIAFANJGTBOICW-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 493.59, ALogP 4.17, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DGHDLKSOHGUYKO-NFBKMPQASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 575.47, ALogP 4, HBA 6, HBD 3, PSA 130.83, QED 0.41
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21
InChIKey: LXZCMVGUABCQHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 471.44, ALogP 5.65, HBA 3, HBD 1, PSA 51.1, QED 0.55
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Sc3ccccc3)ccc21
InChIKey: XHWXDADDJIFVDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 500.71, ALogP 7.04, HBA 4, HBD 1, PSA 51.1, QED 0.34
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(OC)ccc(OC)c21
InChIKey: KJMASEJYNQFVRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.6, ALogP 4.91, HBA 5, HBD 1, PSA 69.56, QED 0.58
Compound (SMILES): C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(OC)ccc(OC)c21
InChIKey: XBOQELXARBRXEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 422.53, ALogP 3.9, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): Fc1ccc(-c2noc(CCCOc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1
InChIKey: VKLHWQFWOJTEBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 418.26, ALogP 5.74, HBA 5, HBD 0, PSA 61.04, QED 0.37
Compound (SMILES): CC(C)(C)c1ncc(OCCCc2nc(-c3ccc(F)cc3Cl)no2)cn1
InChIKey: GASFAQIEJVLYMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 390.85, ALogP 4.63, HBA 6, HBD 0, PSA 73.93, QED 0.57
Compound (SMILES): Fc1ccc(-c2noc(CCCCc3ccc4ncccc4c3)n2)c(Cl)c1
InChIKey: FSUSWHJMGXMKBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 381.84, ALogP 5.64, HBA 4, HBD 0, PSA 51.81, QED 0.41
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc2/C1=N/Nc1ccc(C(=O)O)cc1
InChIKey: VAMIHNZRXGILMF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 552.92, ALogP 4.3, HBA 6, HBD 4, PSA 136.96, QED 0.32
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: FLSQMBDKSLKOPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 552.92, ALogP 4.3, HBA 6, HBD 4, PSA 136.96, QED 0.32
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: IDXLIYHMYGCOKM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 282.26, ALogP 2.36, HBA 5, HBD 2, PSA 96.63, QED 0.67
Compound (SMILES): CC(C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: HZHCRZWXZYHUDR-SOMXGXJRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 477.57, ALogP 3.04, HBA 6, HBD 3, PSA 112.93, QED 0.57
Compound (SMILES): C=CCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: NENUDSFXDAZXLW-SOMXGXJRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 475.56, ALogP 2.82, HBA 6, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC(C)(C)C)C(=O)CO
InChIKey: DCCHLITVAJOHLW-WDTKEXHNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 491.6, ALogP 3.43, HBA 6, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): COC(=O)[C@H](C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: ULVLQZXXCFFHAG-BLOJOWGUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 521.58, ALogP 2.19, HBA 8, HBD 3, PSA 139.23, QED 0.47
Compound (SMILES): CC(C)C(=O)c1c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: BIHONVMOJSPPFL-RTBURBONSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 668.82, ALogP 7.15, HBA 10, HBD 5, PSA 186.5, QED 0.14
Compound (SMILES): CCCCCC(=O)c1c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: LQEXHUUSBGSPPT-FGZHOGPDSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from interleukin-1beta-stimulated human A549 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 696.88, ALogP 8.08, HBA 10, HBD 5, PSA 186.5, QED 0.09
Compound (SMILES): CCCCCC(=O)c1c(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: BHCDLVJZEUNTHT-FYYLOGMGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 710.9, ALogP 8.47, HBA 10, HBD 5, PSA 186.5, QED 0.08
Compound (SMILES): OC1(c2cccnc2)CCc2cc(-c3ccc(F)cc3)ccc21
InChIKey: XBVDRLSPKAFNGG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.35, ALogP 4.07, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): OC1(c2ccncc2)CCc2cc(-c3ccc(F)cc3)ccc21
InChIKey: NPTCBAGFEZBWJN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.35, ALogP 4.07, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCC3(O)c2ccncc2)cc1
InChIKey: NIYOFXPODJVAGK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 3291 nM (pChEMBL 5.480000019073486)
Descriptors: MW 317.39, ALogP 3.94, HBA 3, HBD 1, PSA 42.35, QED 0.8
Compound (SMILES): CNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: QHEFMGDJDADSRZ-ZJSXRUAMSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 589.5, ALogP 4.26, HBA 6, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): CN(C)Cc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: QPWTWPRYKWNPJJ-RCZVLFRGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 603.53, ALogP 4.6, HBA 6, HBD 2, PSA 108.05, QED 0.41
Compound (SMILES): CC(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YBAWIIPUVZKECJ-ZEQKJWHPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 617.56, ALogP 5.04, HBA 6, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): CC(C)CNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: AWFUWJTWCMQPFQ-SHQCIBLASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 631.58, ALogP 5.29, HBA 6, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: QODRQOSQUODVHZ-ZEQKJWHPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 631.58, ALogP 5.43, HBA 6, HBD 3, PSA 116.84, QED 0.32
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21
InChIKey: MFJHTTMHVKQDSM-LEAFIULHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 643.59, ALogP 5.53, HBA 6, HBD 2, PSA 108.05, QED 0.35
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIKey: DYQHILNGKHLBCV-POURPWNDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 641.62, ALogP 6.08, HBA 5, HBD 2, PSA 98.82, QED 0.33
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1
InChIKey: CHQXHFLJVYXJOZ-ZEQKJWHPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 562.69, ALogP 4.12, HBA 6, HBD 3, PSA 116.84, QED 0.4
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21
InChIKey: HNJNAEXTPCOYET-LEAFIULHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 574.7, ALogP 4.22, HBA 6, HBD 2, PSA 108.05, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)N[C@@H]2CCOc3cc(CN4CCCCC4)ccc32)cc1
InChIKey: WQSIOAGGMXCZHW-GGXMVOPNSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 588.73, ALogP 4.53, HBA 6, HBD 2, PSA 108.05, QED 0.42
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(F)c(-n3cccc3)cc21
InChIKey: LJZWNBNYKQADKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 475.61, ALogP 5.82, HBA 4, HBD 1, PSA 56.03, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(F)cc21
InChIKey: MPLSJVAMFMAOKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 410.53, ALogP 5.03, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccc(F)cc21
InChIKey: YHGUWSTYRLHMRJ-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 380.46, ALogP 4.82, HBA 3, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccc(N3CCCC3)cc21
InChIKey: PZISZCAOGDXBMN-HXUWFJFHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 431.58, ALogP 5.28, HBA 4, HBD 1, PSA 54.34, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1cccc([N+](=O)[O-])c1
InChIKey: KIRJMMZPIUZNQM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 282.26, ALogP 2.36, HBA 5, HBD 2, PSA 96.63, QED 0.67
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=N/Nc1ccccc1C(=O)O
InChIKey: CUGFLOKHGAUBLN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.28, ALogP 1.85, HBA 5, HBD 4, PSA 128.09, QED 0.64
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: REBFVIFMSLOFLE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 325.28, ALogP 1.85, HBA 5, HBD 4, PSA 128.09, QED 0.64
Compound (SMILES): O=C1Nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: SFONGWMOKJNSOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 448.87, ALogP 3.74, HBA 5, HBD 4, PSA 119.89, QED 0.43
Compound (SMILES): CCC(C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: SWXCTQZUPWVXAU-VKDLJDRASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 491.6, ALogP 3.43, HBA 6, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): CCC(C)(C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: MUPCQXWNMCICLN-XYWKZLDCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 505.63, ALogP 3.82, HBA 6, HBD 3, PSA 112.93, QED 0.52
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NCC(C)(C)C)C(=O)CO
InChIKey: QIOJSKJMCPAOBC-XYWKZLDCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 505.63, ALogP 3.68, HBA 6, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCC3(O)c2ccncc2)cc1F
InChIKey: VKGRHANZJPGGQL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 335.38, ALogP 4.08, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): OC1(c2ccncc2)CCCc2cc(-c3ccc(F)cc3)ccc21
InChIKey: GOEOPYMHOCPWHT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 319.38, ALogP 4.46, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): OC1(c2ccncc2)CCCc2cc(-c3ccc(F)c(F)c3)ccc21
InChIKey: ZKPQJJRSNGTTFM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 = 3109 nM (pChEMBL 5.510000228881836)
Descriptors: MW 337.37, ALogP 4.6, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCCC3(O)c2ccncc2)cc1F
InChIKey: LRECNGBVUUBJSA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 349.4, ALogP 4.47, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CC=C3c2cccnc2)cc1
InChIKey: CXPNFWFXVCDMOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 > 6947 nM (pChEMBL 5.1579999923706055)
Descriptors: MW 287.34, ALogP 4.88, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCOc2cc(CO)ccc21
InChIKey: GJQQEGUAGOQSDK-NFBKMPQASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 576.46, ALogP 4.03, HBA 6, HBD 3, PSA 125.04, QED 0.41
Compound (SMILES): O=Cc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: RTKTTWJHMINNBF-NFBKMPQASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHO-D-/aequorin cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 574.44, ALogP 4.35, HBA 6, HBD 2, PSA 121.88, QED 0.42
Compound (SMILES): CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1)[C@@H](C)CC
InChIKey: FUQONMJFVAJGKD-UCLAIMLFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.63, ALogP 0.08, HBA 6, HBD 6, PSA 197.33, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: RKXCEYZSZWJMTQ-JWNTYJGQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 544.68, ALogP 0.87, HBA 6, HBD 6, PSA 197.33, QED 0.14
Compound (SMILES): O/N=C1\CCc2cc(-c3cn(C4CCNCC4)nc3-c3ccncc3)ccc21
InChIKey: KWEFZSZCLBHIEQ-YYADALCUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 373.46, ALogP 3.66, HBA 6, HBD 2, PSA 75.33, QED 0.54
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2cc1OC
InChIKey: HACJZPRDPDFNEL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as inhibition of 33[Pi] incorporation after 60 mins by scintillation counting
Measurement: IC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 477.96, ALogP 4.3, HBA 9, HBD 2, PSA 115.33, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccc(OCC)cc21
InChIKey: SXPVDGWPWSEXTJ-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.53, ALogP 5.08, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: KBZBUCIUHYIWHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 500.71, ALogP 7.04, HBA 4, HBD 1, PSA 51.1, QED 0.34
Compound (SMILES): CC(C)=CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)N(C)C)=CC[C@@H]32)[C@H]1O
InChIKey: UBWMSSICUOCSHT-BJHCZKLTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.69, ALogP 4.94, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): C[C@@H]([C@H]1CC=C2[C@@H]3CCC4=C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C
InChIKey: JLDLXPZTQHZTBT-JYNQZMPESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.63, ALogP 5.37, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NCCC(C)(C)C)C(=O)CO
InChIKey: YEJONVJDGFHPKR-REGDIAEZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 519.65, ALogP 4.07, HBA 6, HBD 3, PSA 112.93, QED 0.5
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC(C)(C)CC(C)(C)C)C(=O)CO
InChIKey: PHWAVYHCWKVPOP-ZZWRUXBSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 547.71, ALogP 4.84, HBA 6, HBD 3, PSA 112.93, QED 0.45
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC1CCCC1)C(=O)CO
InChIKey: BYNRBGYHTUTBBA-QEVRMTOFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A549 cells assessed as MMP1 protein level by ELISA
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 503.61, ALogP 3.57, HBA 6, HBD 3, PSA 112.93, QED 0.54
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CC=C3c2ccncc2)cc1
InChIKey: PRQQBVJPRNDIGX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 287.34, ALogP 4.88, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CC=C3c2ccncc2)cc1.Cl
InChIKey: JAHLIPBSDIJMHB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 2394 nM (pChEMBL 5.619999885559082)
Descriptors: MW 299.37, ALogP 4.75, HBA 2, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1
InChIKey: NPTYKZWLTCILPL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.36, ALogP 5.27, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1F
InChIKey: MCXOBRFKSNUMRX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.35, ALogP 5.4, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1O
InChIKey: JMBWJWVAQBXXJN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 4.54, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1)[C@@H](C)O
InChIKey: NSMOXTOTOBJJAJ-ISTRZQFTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 13342 nM (pChEMBL 4.880000114440918)
Descriptors: MW 484.58, ALogP -1.58, HBA 7, HBD 7, PSA 217.56, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: NFJQZMWJNWWIEX-MFMILTCTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 3362 nM (pChEMBL 5.46999979019165)
Descriptors: MW 532.62, ALogP -0.79, HBA 7, HBD 7, PSA 217.56, QED 0.12
Compound (SMILES): CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1)[C@@H](C)CC
InChIKey: RSVBCTXXUJLWHY-ZYSHUDEJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 499.7, ALogP 1.57, HBA 6, HBD 5, PSA 154.24, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: PXOANDCKEAOVJN-OFAXGOBFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 547.75, ALogP 2.36, HBA 6, HBD 5, PSA 154.24, QED 0.17
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(S(=O)(=O)c3ccccc3)cc21
InChIKey: REENVFGEAIQFKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 532.71, ALogP 5.72, HBA 5, HBD 1, PSA 85.24, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc([S+]([O-])c3ccccc3)cc21
InChIKey: JVNXCSCTXSLNFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 516.71, ALogP 6.06, HBA 4, HBD 1, PSA 74.16, QED 0.29
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccccc3)ccc21
InChIKey: MSJISJDTJJYBFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 468.64, ALogP 6.56, HBA 3, HBD 1, PSA 51.1, QED 0.4
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: MJGLREGOLPEPID-GHKGYAFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.6, ALogP 4.92, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: IHGKQRLXUYWOQB-SYILLIHQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.66, ALogP 5.53, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): CN[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)[C@@H](NC(=O)C=C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CLUQFEVBBPGSGA-FXLGMTMQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.65, ALogP 4.8, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC1CCCCC1)C(=O)CO
InChIKey: RITZPFDVXSENFR-YCUXZELOSA-N
Target: Tyrosine aminotransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04694
Assay: Transactivation activity of tyrosine amino transferase in rat H4 cells
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517.64, ALogP 3.96, HBA 6, HBD 3, PSA 112.93, QED 0.52
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)CO
InChIKey: WDMHNYGKKIGVDS-VDOFVVGCSA-N
Target: Tyrosine aminotransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04694
Assay: Transactivation activity of tyrosine amino transferase in rat H4 cells
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 569.71, ALogP 4.6, HBA 6, HBD 3, PSA 112.93, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1ccccc1
InChIKey: BLPNJKOYOIDEJJ-GROVHKIUSA-N
Target: Tyrosine aminotransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04694
Assay: Transactivation activity of tyrosine amino transferase in rat H4 cells
Measurement: EC50 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 539.64, ALogP 4.39, HBA 6, HBD 3, PSA 112.93, QED 0.51
Compound (SMILES): C[C@H](NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1ccccc1
InChIKey: BLPNJKOYOIDEJJ-KIUPRAQXSA-N
Target: Tyrosine aminotransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04694
Assay: Transactivation activity of tyrosine amino transferase in rat H4 cells
Measurement: EC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 539.64, ALogP 4.39, HBA 6, HBD 3, PSA 112.93, QED 0.51
Compound (SMILES): N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3CCC(O)(O)[C@]23N1
InChIKey: RPQXVSUAYFXFJA-HGRQIUPRSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 299.29, ALogP -3.43, HBA 6, HBD 8, PSA 179.81, QED 0.24
Compound (SMILES): COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1
InChIKey: TUUXBSASAQJECY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) by fluorescence assay
Measurement: IC50 = 64490 nM (pChEMBL 4.190000057220459)
Descriptors: MW 368.39, ALogP 4.09, HBA 6, HBD 3, PSA 100.13, QED 0.6
Compound (SMILES): COc1ccc(-c2oc3c(CC=C(C)C)c(OCCO)cc(O)c3c(=O)c2OCCO)cc1
InChIKey: WTJGVHRGWYENBZ-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of human PDE6C
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 456.49, ALogP 3.43, HBA 8, HBD 3, PSA 118.59, QED 0.4
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1F
InChIKey: PXOBFFWELDGRSQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 = 2748 nM (pChEMBL 5.559999942779541)
Descriptors: MW 317.36, ALogP 4.97, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCC3c2cccnc2)cc1
InChIKey: CZHBHMYFEKBMAQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 1697 nM (pChEMBL 5.769999980926514)
Descriptors: MW 289.35, ALogP 4.97, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCC3c2ccncc2)cc1
InChIKey: OLPCUEGEMPLTMM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 289.35, ALogP 4.97, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1
InChIKey: NBDGMNQECKEFTB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 303.38, ALogP 5.36, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1F
InChIKey: YGKYXFALHGAEIL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 321.37, ALogP 5.5, HBA 1, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c(O)c1CC(=O)O
InChIKey: KUONJHGPPAGOFL-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 238.19, ALogP 0.82, HBA 4, HBD 4, PSA 115.06, QED 0.46
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c(O)c1/C(=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: OAHRXWZJURTMHG-OEKSYNDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 358.3, ALogP 2.23, HBA 6, HBD 6, PSA 155.52, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c2c1C1C(=O)c3cc(O)c(O)cc3C1O2
InChIKey: GRDZSBOPNWRWJX-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.29, ALogP 2.31, HBA 6, HBD 4, PSA 124.29, QED 0.49
Compound (SMILES): CCCS(=O)(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1)[C@@H](C)O
InChIKey: AIIJKVORRBMJHS-XOKHGSTOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 487.65, ALogP -0.1, HBA 7, HBD 6, PSA 174.47, QED 0.16
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](NS(=O)(=O)Cc1ccccc1)[C@@H](C)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: OKVYPUQMYBQLCM-TYCQWZJGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 535.69, ALogP 0.69, HBA 7, HBD 6, PSA 174.47, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccccc1C(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QUIFDUAAKRRGSP-YROCYRMSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 588.69, ALogP 0.57, HBA 7, HBD 7, PSA 234.63, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UOQJQMMSQNJBLQ-YROCYRMSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 5731 nM (pChEMBL 5.239999771118164)
Descriptors: MW 588.69, ALogP 0.57, HBA 7, HBD 7, PSA 234.63, QED 0.11
Compound (SMILES): Cn1cc(-c2ccc3cn[nH]c3c2)c(-c2ccncc2)n1
InChIKey: RGCICAWWIIRITL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 275.31, ALogP 3.03, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(/C=C/c3ccc(OC)cc3)ccc21
InChIKey: HJPRUFSAUYPGHI-VOTSOKGWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 524.71, ALogP 7.07, HBA 4, HBD 1, PSA 60.33, QED 0.24
Compound (SMILES): C/C=C(\C)C(=O)N[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)NC)CC[C@H]4[C@@H]3CC[C@H]2[C@H]1OC(C)=O
InChIKey: JGVUURLOQKRQKQ-ZLTQYVKSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.71, ALogP 5.25, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1O
InChIKey: PYVRRGZFIYKCIN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 = 2135 nM (pChEMBL 5.670000076293945)
Descriptors: MW 317.39, ALogP 4.63, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1F
InChIKey: AFXBTOVGCMXHEH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 319.38, ALogP 5.06, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccc(C(=O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FWOXSVVFODBOGQ-YROCYRMSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 588.69, ALogP 0.57, HBA 7, HBD 7, PSA 234.63, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BVRYSOCIONUZJI-RFVSGWPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 576.63, ALogP -1.1, HBA 8, HBD 8, PSA 254.86, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)[C@@H](C)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: AXPWDMKWJUPXPM-NQERJWCQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 579.7, ALogP 0.39, HBA 8, HBD 7, PSA 211.77, QED 0.11
Compound (SMILES): Cc1c[nH]nc1-c1ccc(-c2cn(C)nc2-c2ccncc2)cc1
InChIKey: ITRATIKKSKBADF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf by fluorescence anisotropy
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 315.38, ALogP 3.85, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): Cc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(Cc3ccc(F)cc3)c2n1
InChIKey: BIYYFMFQCADOGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.46, ALogP 3.95, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)O)c1O
InChIKey: WVOLTBSCXRRQFR-DLBZAZTESA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in COS7 cells using [14C]-oleoyl-2-arachidonoyl-glycerol as substrate measured after 20 mins by beta-counting method
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 358.48, ALogP 5.54, HBA 3, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FTSMHGMRYKGZGU-RTFZILSDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 591.76, ALogP 2.06, HBA 7, HBD 6, PSA 191.54, QED 0.13
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2)cc1
InChIKey: XQKHSFHKAXIDJB-CABCVRRESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 343.43, ALogP 0.33, HBA 4, HBD 4, PSA 111.31, QED 0.46
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2)cc1
InChIKey: AINWHYADATYRIZ-KGLIPLIRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP -0.91, HBA 5, HBD 6, PSA 163.19, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H]1CCCN1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: OLGVWYLOAKWWFC-CABCVRRESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 377.51, ALogP 0.58, HBA 5, HBD 5, PSA 120.1, QED 0.32
Compound (SMILES): Nc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
InChIKey: GOJZHNWOESVAEU-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 319.39, ALogP 3.61, HBA 6, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): Cc1nc2sccn2c1/C=C/c1ccnc(N)n1
InChIKey: AOFBWAVVIAOMDE-NSCUHMNNSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.32, ALogP 2.25, HBA 6, HBD 1, PSA 69.1, QED 0.76
Compound (SMILES): Nc1nccc(/C=C/c2c(Cl)nc3sccn23)n1
InChIKey: MDJSTIZRWZATGU-OWOJBTEDSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.74, ALogP 2.59, HBA 6, HBD 1, PSA 69.1, QED 0.78