lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N[C@H](CC1CCN(C(=N)N)CC1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: HPOUHIMQJIXTSW-WXHDBQTKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 469.55, ALogP -2.38, HBA 7, HBD 8, PSA 222.98, QED 0.15
Compound (SMILES): N=C(N)N1CCC(C(NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: DLDWKSOIUYSVQB-UUIJYGSHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 551.67, ALogP -2.01, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): CC(C)(C(=O)NCCN)c1cn2c(n1)C(Cc1c[nH]c3ccccc13)N=C(Cc1ccccc1)C2
InChIKey: ZDOSUXHHEKOIDO-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibitory constant on human Somatostatin receptor type 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.61, ALogP 3.7, HBA 5, HBD 3, PSA 101.09, QED 0.37
Compound (SMILES): Cc1nc(O)c2c(Sc3ccccc3)cccc2n1
InChIKey: ZUKDYXNILLAZOK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.34, ALogP 3.8, HBA 4, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): Cc1nc(O)c2c(Sc3ccccn3)cccc2n1
InChIKey: ITFGQMQTHVREMI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 269.33, ALogP 3.19, HBA 5, HBD 1, PSA 58.9, QED 0.77
Compound (SMILES): CCc1ccc2nc(C)nc(O)c2c1Sc1ccncc1
InChIKey: OWOBVOVYNUJDKU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 297.38, ALogP 3.75, HBA 5, HBD 1, PSA 58.9, QED 0.8
Compound (SMILES): Cc1nc(O)c2c(Sc3ccncc3)c(O)ccc2n1
InChIKey: MSGROYGVIQQFGI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 285.33, ALogP 2.9, HBA 6, HBD 2, PSA 79.13, QED 0.75
Compound (SMILES): COC(=O)CN(Cc1ccccc1OC)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: GMYFUYINKONEKD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 583.73, ALogP 3.7, HBA 7, HBD 2, PSA 90.14, QED 0.23
Compound (SMILES): Cc1nc(O)c2c(Sc3ccnc(C(F)(F)F)c3)c(C)ccc2n1
InChIKey: SZWQFMKAPRFHLL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 351.35, ALogP 4.52, HBA 5, HBD 1, PSA 58.9, QED 0.74
Compound (SMILES): COc1cc(Sc2c(C)ccc3nc(C)nc(O)c23)ccn1
InChIKey: YMZRSTNMMRKKKX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 313.38, ALogP 3.51, HBA 6, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): NC(=O)N(O)C[C@H]1COc2ccc(Oc3ccc(F)cc3)cc2O1
InChIKey: YKFHRCWEMNKISZ-ZDUSSCGKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]-AA to 5-HETE in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 334.3, ALogP 2.53, HBA 5, HBD 2, PSA 94.25, QED 0.66
Compound (SMILES): N=C(N)N1CCC(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)CC1
InChIKey: VOVNUTQRVFKNQH-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 449.58, ALogP 0.91, HBA 5, HBD 3, PSA 136.66, QED 0.42
Compound (SMILES): O=C(NCC1CN(c2ccccc2)CCN1)c1ccc(-n2ccnc2)cc1
InChIKey: LRNFWXDBPHKDSW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 361.45, ALogP 2.08, HBA 5, HBD 2, PSA 62.19, QED 0.73
Compound (SMILES): NC(=O)N(O)CC1COc2ccccc2O1
InChIKey: BJZNTAFUSGPYSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]-AA to 5-HETE in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 224.22, ALogP 0.6, HBA 4, HBD 2, PSA 85.02, QED 0.57
Compound (SMILES): CCCCNC(=O)N(O)CC1COc2ccccc2O1
InChIKey: BTQDLAQHYRQCKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]-AA to 5-HETE in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 280.32, ALogP 2.03, HBA 4, HBD 2, PSA 71.03, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC2CN(c3ccccc3)CCN2)cc1
InChIKey: AOWVAMXBGYCCHV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 361.47, ALogP 1.92, HBA 5, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N(C)C)CC1)C(C)=O
InChIKey: PSVBEJHDFMPFJD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 519.69, ALogP 3.28, HBA 5, HBD 2, PSA 80.91, QED 0.41
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCCCC1)C(C)=O
InChIKey: IUIUBUZQXJCBDQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 476.62, ALogP 3.74, HBA 4, HBD 2, PSA 77.67, QED 0.47
Compound (SMILES): Brc1cccc(Nc2ncnc3cnc(NCCc4ccccn4)cc23)c1
InChIKey: JGLPCRUFWFOQKT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 421.3, ALogP 4.58, HBA 6, HBD 2, PSA 75.62, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: XGGRCSXRVUXCEE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 541.5, ALogP 5.47, HBA 5, HBD 1, PSA 87.39, QED 0.15
Compound (SMILES): CN(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: PYMWHQDWPKXMFS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 527.52, ALogP 5.93, HBA 5, HBD 0, PSA 61.53, QED 0.14
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: MOLQZQYMXCCLHS-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonistic activity at Prostanoid EP1 receptor in human was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 288.35, ALogP 4.53, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): C[C@@H](Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)c1ccccc1
InChIKey: DTSRVIPSGXHWMM-FKSKYRLFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 527.52, ALogP 6.47, HBA 5, HBD 1, PSA 70.32, QED 0.14
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: KEHBAKKHOWNPQM-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonistic activity at Prostanoid EP1 receptor in human was determined
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 307.18, ALogP 4.68, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C(NCc1ccccc1)N(O)CC1COc2ccccc2O1
InChIKey: MFFBQUFEVOSUNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]-AA to 5-HETE in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 314.34, ALogP 2.43, HBA 4, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): CNC(=O)N(O)CC1COc2ccc(Oc3ccccc3)cc2O1
InChIKey: PUWUXUQQNASTBG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]-AA to 5-HETE in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 330.34, ALogP 2.65, HBA 5, HBD 2, PSA 80.26, QED 0.67
Compound (SMILES): O=C(NCC1CN(c2ccccc2)CCN1)c1ccccc1
InChIKey: ZIDZMPRPKCDKSS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 295.39, ALogP 1.89, HBA 3, HBD 2, PSA 44.37, QED 0.91
Compound (SMILES): CNc1cc2c(Nc3cccc(C(F)(F)F)c3)ncnc2cn1
InChIKey: DYODBQSUUIBESA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 319.29, ALogP 3.83, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): Cc1cccc(Nc2ncnc3cnc(NCCCN4CCOCC4)cc23)c1
InChIKey: BJYJRYMXVLVRPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 378.48, ALogP 3.21, HBA 7, HBD 2, PSA 75.2, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: CFLNLQMTERLWTF-FTGZPIMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu-selective antagonist binding to opioid receptor of guinea pig ileum
Measurement: IC50 = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1566.93
Compound (SMILES): CC1(C)CCC[C@]2(C)c3cc4c(C(F)(F)F)cc(O)nc4cc3N[C@H]12
InChIKey: CMHJMUZTXMDMKL-SJLPKXTDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 350.38, ALogP 5.22, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1C(=O)NC(=O)[C@@H]1Cc1ccc(-c2ccccc2)cc1
InChIKey: GFSZPUOGGGSOHQ-YRCZKMHPSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Binding affinity for Plasmodium falciparum plasmepsin-1.
Measurement: Ki = 2046 nM (pChEMBL 5.690000057220459)
Descriptors: MW 633.75, ALogP 3.75, HBA 6, HBD 4, PSA 140.73, QED 0.17
Compound (SMILES): COc1ccccc1CN(CC(Cc1ccc2ccccc2c1)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIKey: USCFRWZCWBRYBB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 564.73, ALogP 4.75, HBA 5, HBD 1, PSA 65.12, QED 0.29
Compound (SMILES): OB(O)c1ccccc1C(F)(F)F
InChIKey: JNSBEPKGFVENFS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 189.93
Compound (SMILES): COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIKey: ZCVDEBWDINFSGJ-MUUNZHRXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 553.71, ALogP 4.07, HBA 5, HBD 2, PSA 80.91, QED 0.29
Compound (SMILES): CN(c1ccc(C(=O)NCC2CN(c3ccccc3)CCN2)cc1)S(C)(=O)=O
InChIKey: KYAHCCSGINNXKL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.52, ALogP 1.29, HBA 5, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): NCCCc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12
InChIKey: MJZDPUZYGWOGNM-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibitory constant on human Somatostatin receptor type 1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.42, ALogP 3.95, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): Cc1cccc(Nc2ncnc3cnc(NCCc4c[nH]cn4)cc23)c1
InChIKey: HYWSAKRCBCFZNH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 345.41, ALogP 3.45, HBA 6, HBD 3, PSA 91.41, QED 0.5
Compound (SMILES): N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)cc1
InChIKey: HAQNCPOGRFKYNP-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 484.58, ALogP 1.38, HBA 6, HBD 3, PSA 142.65, QED 0.38
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)cc1
InChIKey: IELZYFLWRMEIIC-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity of [3H]- RA to baculovirus expressed human RAR alpha
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.54, ALogP 7.63, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CC1CC(O)(CN)C(O)C(O)C1O
InChIKey: FAIIHANQIVWLPA-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: The compound was tested for the inhibitory activity against alpha-L-Fucosidase in bovine kidney
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 191.23, ALogP -2.2, HBA 5, HBD 5, PSA 106.94, QED 0.32
Compound (SMILES): COc1ccccc1CN(CC(NC(=O)CN1CCN(c2ccccc2)CC1)c1ccccc1)C(C)=O
InChIKey: ZARWJSGCHUURQL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 500.64, ALogP 3.72, HBA 5, HBD 1, PSA 65.12, QED 0.46
Compound (SMILES): C[C@@H]1CNc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: VTJLXJXJVXLGCX-ZCFIWIBFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 268.24, ALogP 3.49, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CN1c2cc3c(cc2[C@@]2(C)CCCC[C@@H]12)c(C(F)(F)F)cc(=O)n3C
InChIKey: SVYMWVFRYNHWFN-SJLPKXTDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 350.38, ALogP 4.21, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CC(=O)N(CC1CCCCC1)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: CEDFHOSQBBFKHX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 529.73, ALogP 4.45, HBA 4, HBD 2, PSA 71.68, QED 0.41
Compound (SMILES): Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@]31C
InChIKey: CKEHLASBWDDIJA-NVXWUHKLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 336.36, ALogP 4.18, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): C[C@]12CCCC[C@H]1Nc1cc3nc(O)cc(C(F)(F)F)c3cc12
InChIKey: XEJSGXDGPYBWNF-GDBMZVCRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 322.33, ALogP 4.59, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCCn1c(=O)n(Cc2ccc(N=[N+]=[N-])c(I)c2)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc21
InChIKey: XNWLUIJYUVCMCX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity for adenosine A1 receptor as inhibition of [125-I]-labeled aminobenzyl adenosine binding to bovine brain membranes
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 601.36, ALogP 4.02, HBA 8, HBD 2, PSA 167.97, QED 0.13
Compound (SMILES): NC(=O)N(O)CC1COc2ccc(Oc3ccccc3)cc2O1
InChIKey: XOLKNHSFXBOXGJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]-AA to 5-HETE in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 316.31, ALogP 2.39, HBA 5, HBD 2, PSA 94.25, QED 0.67
Compound (SMILES): C=CCNC(=O)N(O)CC1COc2ccccc2O1
InChIKey: YGOIPFAJNMBAKQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against A-23187-stimulated conversion of [14C]-AA to 5-HETE in guinea pig peritoneal polymorphonuclear leukocytes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.28, ALogP 1.41, HBA 4, HBD 2, PSA 71.03, QED 0.49
Compound (SMILES): Cc1nc(O)c2c(Sc3ccc(C(=O)O)cc3)c(C)ccc2n1
InChIKey: NUZSITMFAZAPGM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.38, ALogP 3.8, HBA 5, HBD 2, PSA 83.31, QED 0.76
Compound (SMILES): Cc1nc(O)c2c(Sc3ccnnc3)c(C)ccc2n1
InChIKey: QAWFAVXHJJBIED-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 284.34, ALogP 2.89, HBA 6, HBD 1, PSA 71.79, QED 0.78
Compound (SMILES): Cc1nc(O)c2c(Sc3cccnc3)c(C)ccc2n1
InChIKey: RCAWALPJNVXMEF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 283.36, ALogP 3.5, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Oc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIKey: HFYASNDAIXLFTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity of [3H]- RA to baculovirus expressed human RAR alpha
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.54, ALogP 7.18, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): Cc1ccc(C2=CC(C)(C)Sc3cc4ccc(-c5ccc(C(=O)O)cc5)cc4cc32)s1
InChIKey: CXYNRDWVVCAQRD-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity of [3H]- RA to baculovirus expressed human RAR alpha
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.61, ALogP 7.89, HBA 3, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NCC3
InChIKey: NKNDTIWWSXRMCF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonistic activity (EC50) against human androgen receptor (hAR) in co-transfected CV-1 cell
Measurement: EC50 = 1897 nM (pChEMBL 5.71999979019165)
Descriptors: MW 254.21, ALogP 2.93, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCc2ccc(N=[N+]=[N-])c(I)c2)c1=O
InChIKey: KVYDVJREYLSFDF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 receptor of bovine brain membranes
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 615.39, ALogP 4.22, HBA 8, HBD 2, PSA 167.97, QED 0.12
Compound (SMILES): CCCCN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIKey: MTGQTFWECVYJBZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 489.66, ALogP 3.67, HBA 4, HBD 2, PSA 71.68, QED 0.43
Compound (SMILES): CCCn1c(=O)n(CCc2ccc(N=[N+]=[N-])c(I)c2)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc21
InChIKey: UASGMORFNUPXFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity for adenosine A1 receptor as inhibition of [125-I]-labeled aminobenzyl adenosine binding to bovine brain membranes
Measurement: Kd = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 615.39, ALogP 4.22, HBA 8, HBD 2, PSA 167.97, QED 0.12
Compound (SMILES): Cc1cccc(Nc2ncnc3cnc(N)cc23)c1
InChIKey: VNRZOOJIGRYVTF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 251.29, ALogP 2.66, HBA 5, HBD 2, PSA 76.72, QED 0.73
Compound (SMILES): CCN(CC)CC(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: RNIMVALSZBLGMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine/glutamic acid copolymer phosphorylation by epidermal growth factor receptor prepared of human A431
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 445.37, ALogP 3.65, HBA 7, HBD 3, PSA 86.2, QED 0.46
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: XWGYSHGVZIBZMF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 296.41, ALogP 3.01, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Clc1ccccc1CN1CCN(Cc2ccccc2)CC1
InChIKey: WTZJIGQVLLLBAZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards Sigma-1 receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 300.83, ALogP 3.66, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(Cc2ccc(N=[N+]=[N-])c(I)c2)c1=O
InChIKey: WLOCZCUDOIHJPJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity for adenosine A1 receptor using [125-I]-labeled aminobenzyl adenosine in bovine brain membranes
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 601.36, ALogP 4.02, HBA 8, HBD 2, PSA 167.97, QED 0.13
Compound (SMILES): CCCn1c(=O)n(CCc2ccc(N)c(I)c2)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc21
InChIKey: GBBLXNAVPKQMTG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 receptor of bovine brain membranes
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 589.39, ALogP 2.86, HBA 8, HBD 3, PSA 145.23, QED 0.2
Compound (SMILES): CCCn1c(=O)n(Cc2ccc(N)c(I)c2)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc21
InChIKey: MMUQMGJPHOIRRP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 receptor of bovine brain membranes
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 575.36, ALogP 2.66, HBA 8, HBD 3, PSA 145.23, QED 0.22
Compound (SMILES): Cc1nc(Nc2cccc(Br)c2)c2cc(NCCN3CCOCC3)ncc2n1
InChIKey: YKLBZCPQLOXMBM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 443.35, ALogP 3.58, HBA 7, HBD 2, PSA 75.2, QED 0.6
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(=O)CN(C)C
InChIKey: BPOJDIXXCVFYFB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 596.78, ALogP 3.62, HBA 6, HBD 2, PSA 84.15, QED 0.25
Compound (SMILES): Clc1cccc(CN2CCN(Cc3ccccc3)CC2)c1
InChIKey: NYHLRHXPYWIJDJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards Sigma-1 receptor
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 300.83, ALogP 3.66, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Cl
InChIKey: IUNCEHMYVOKILY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards Sigma-1 receptor
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 335.28, ALogP 4.31, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Clc1ccc(CN2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIKey: FQTDWJCYVDKIMG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards Sigma-1 receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 335.28, ALogP 4.31, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Clc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FRIQZWIBPJLZSO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards Sigma-1 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 300.83, ALogP 3.66, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCCCCCn1c(=O)[nH]n(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: VFWQUQCFDQRHGW-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards Beta-1 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 580.71, ALogP 2.97, HBA 9, HBD 4, PSA 151.11, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: JYEKWXODJFQZIP-HSIOXNDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu-selective antagonist binding to opioid receptor of guinea pig ileum
Measurement: IC50 = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1313.62
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCCN)C(=O)O)NC1=O
InChIKey: MRWXDNZOCJXRHP-KCSCKQEISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu-selective antagonist binding to opioid receptor of guinea pig ileum
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1356.65
Compound (SMILES): O=C1/C(=C\c2c3ccccc3cc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: VOALNYMYZLUFTA-ZIRIWDLXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 529.64, ALogP 5.53, HBA 5, HBD 2, PSA 70, QED 0.27
Compound (SMILES): O=C1/C(=C/c2c3ccccc3cc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: VOALNYMYZLUFTA-ZDSHEYBOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 529.64, ALogP 5.53, HBA 5, HBD 2, PSA 70, QED 0.27
Compound (SMILES): c1ccc(CCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RSRBUOLGPJDXFA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 385.55, ALogP 5.75, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: PGQVEJGKTHLVBA-VJFLRZMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 525.64, ALogP -2.35, HBA 7, HBD 9, PSA 239.61, QED 0.08
Compound (SMILES): CN(CCc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: FJJAEUXXNHLBHF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 541.55, ALogP 5.97, HBA 5, HBD 0, PSA 61.53, QED 0.13
Compound (SMILES): CN(c1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: CDQYZMDHFPVYTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 513.49, ALogP 6.06, HBA 5, HBD 0, PSA 61.53, QED 0.15
Compound (SMILES): CCN(c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1)[C@H](C)c1ccccc1
InChIKey: UOMMLBNRUZMIFB-VGOKPJQXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 555.57, ALogP 6.88, HBA 5, HBD 0, PSA 61.53, QED 0.11
Compound (SMILES): C[C@H](c1ccccc1)N(C)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: JVABEZOAMJQXKF-PHSANKKPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 541.55, ALogP 6.49, HBA 5, HBD 0, PSA 61.53, QED 0.12
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)C1
InChIKey: HELWDBMFSLVIHL-BWZBUEFSSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro stimulation of 2PY1 purinoceptor mediated phospholipase C (PLC) activity in Turkey Erythrocyte Ghosts
Measurement: EC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 409.23, ALogP -0.05, HBA 9, HBD 5, PSA 203.14, QED 0.4
Compound (SMILES): Cc1ccc(C(OCCC2CCN(CCc3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: KOUHIYDEROTWGL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.63, ALogP 6.75, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)CC(NCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: JQVWVHVZZVCIDS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 551.75, ALogP 4.38, HBA 6, HBD 2, PSA 79.9, QED 0.36
Compound (SMILES): COc1ccc2cc(S(N)(=O)=O)oc2c1
InChIKey: NIJUBGKNXLGGCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 227.24, ALogP 1.09, HBA 4, HBD 1, PSA 82.53, QED 0.83
Compound (SMILES): COc1ccc2oc(S(N)(=O)=O)cc2c1
InChIKey: TUVDZTGILZFFRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 227.24, ALogP 1.09, HBA 4, HBD 1, PSA 82.53, QED 0.83
Compound (SMILES): Cn1ccnc1COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: NBVQORRDUPOJRB-FQLXRVMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 613.16, ALogP 3.74, HBA 7, HBD 2, PSA 91.73, QED 0.3
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: ZOGSKNWLMZTMHU-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 503.05, ALogP 3.43, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(N3CCCC3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIKey: WKELFFXNLPITJQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 477.46, ALogP 4.89, HBA 5, HBD 0, PSA 61.53, QED 0.25
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCCN)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: OTHOZFHNKHDIEE-HPNDGRJYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.54, ALogP 4.77, HBA 4, HBD 2, PSA 84.91, QED 0.41
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCC#N)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: HGVSFMBUAPNIPY-HPNDGRJYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.51, ALogP 5.33, HBA 4, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): Cc1cc2c(cc1/C(=N/OCC(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: YTLIDOPETXYPLT-ZZIIXHQDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.58, ALogP 6.47, HBA 3, HBD 1, PSA 58.89, QED 0.43
Compound (SMILES): C=CCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: JSTBHIXANIUGGJ-SLEBQGDGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral system, by using 5 nM [3H]targretin in a competitive binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.54, ALogP 6, HBA 3, HBD 1, PSA 58.89, QED 0.28
Compound (SMILES): COc1ccccc1CN(CC(Cc1cccc2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
InChIKey: CBNOGVWRWFAMFM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 564.73, ALogP 4.75, HBA 5, HBD 1, PSA 65.12, QED 0.29
Compound (SMILES): CC(C)N(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: NBIBLXJGEZZNGI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against human PDE4A expressed isoform using construct representing the common region of spliced variants as GST-fusion protein in Sf9 cells.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 555.57, ALogP 6.71, HBA 5, HBD 0, PSA 61.53, QED 0.11
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(c2ccccc2)CC1)C(C)=O
InChIKey: AXHGMEAMIKHBDC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 552.72, ALogP 5.13, HBA 4, HBD 2, PSA 77.67, QED 0.27
Compound (SMILES): Brc1ccc(C(OCCC2CCN(CCc3ccccc3)CC2)c2ccc(Br)cc2)cc1
InChIKey: BTLYKCQKSOTGNY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 557.37, ALogP 7.66, HBA 2, HBD 0, PSA 12.47, QED 0.27
Compound (SMILES): COc1ccc2c(c1)CC(NCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: QEMYWIPVNFBRSI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 521.73, ALogP 4.38, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): COc1ccc2c(c1)CC(CNCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: ITJLZSOZZWEOJL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 535.75, ALogP 4.62, HBA 5, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): COc1ccc2c(c1)CC(CNC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: DEJOSPKGOMVPEP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 521.73, ALogP 4.38, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CCCC1
InChIKey: BYRRVQLSJUPHPO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 273.36, ALogP 3.33, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1.O=C(O)C(F)(F)F
InChIKey: DGZIDJCVNWZVTD-PGBRIJKQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 565.7, ALogP -1.62, HBA 7, HBD 8, PSA 230.82, QED 0.12
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: BZQYXIGVSOYRQF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 339.42, ALogP 4.24, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc([N+](=O)[O-])cc1
InChIKey: JQVGGGLUCDRLSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.34, ALogP 3.37, HBA 6, HBD 1, PSA 98.02, QED 0.59
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCOCC1)C(C)=O
InChIKey: OVTQARHNDMVPMZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 478.59, ALogP 2.58, HBA 5, HBD 2, PSA 86.9, QED 0.47
Compound (SMILES): O=C(O)c1cccn2c(=O)c3ccccc3nc12
InChIKey: ILCIRAGSNQDBPD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.22, ALogP 1.55, HBA 4, HBD 1, PSA 71.67, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CC(NCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: MQXWKDIFOXIPIR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 536.7, ALogP 4.28, HBA 6, HBD 2, PSA 104.58, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)CC(NCC1CCN(CCNS(=O)(=O)c3cccc4ccccc34)CC1)CCC2
InChIKey: FYSXLFCIJKLFFD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 505.73, ALogP 4.68, HBA 4, HBD 2, PSA 61.44, QED 0.44
Compound (SMILES): Clc1ccc(C(OCCC2CCN(CCc3ccccc3)CC2)c2ccc(Cl)cc2)cc1
InChIKey: DBPUPSNNQDIPKZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 468.47, ALogP 7.44, HBA 2, HBD 0, PSA 12.47, QED 0.32