lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1
InChIKey: DEYFWGXTPWNADC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C
InChIKey: CJKGORBZVWDVRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.43, ALogP 3.97, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: FTWWLMPVXHMPNP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3ccsc3C2=O)CC1
InChIKey: OJZIUDCESMPEPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 385.5, ALogP 4.62, HBA 4, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2(O)c1c[nH]cn1
InChIKey: QXDZMDJDFLOFJK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 321.4, ALogP 1.74, HBA 4, HBD 3, PSA 95.08, QED 0.8
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21
InChIKey: MTNZVBITSPXYGO-GFOWMXPYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) cells Chinese hamster ovary(CHO) cells transfected with the cDNA of human CB2
Measurement: Ki = 0.199 nM (pChEMBL 9.699999809265137)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)CC21
InChIKey: LOUSQMWLMDHRIK-ZYMOGRSISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) cells Chinese hamster ovary(CHO) cells transfected with the cDNA of human CB2
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.61
Compound (SMILES): COc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: UPVFFMLTSPBEBW-TWHHPHDDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of [3H]targretin binding to Retinoid X receptor RXR gamma
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 368.52, ALogP 6.03, HBA 2, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: YBZJNASHMOQSEV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 213.28, ALogP 2.46, HBA 2, HBD 2, PSA 54.7, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccsc3C2)CC1
InChIKey: GFOUFGCPXBMGCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 356.49, ALogP 3.32, HBA 5, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccsc3C2)CC1)c1ccc(F)cc1
InChIKey: LGAZBHZJAUYBTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.55, ALogP 3.91, HBA 5, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CC(C)C1NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: DARQQJKHXPXSRO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 386.5, ALogP 4.22, HBA 3, HBD 4, PSA 91, QED 0.4
Compound (SMILES): CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: XRHANBWAKSYPEN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 384.48, ALogP 4.38, HBA 3, HBD 3, PSA 91.33, QED 0.46
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)C(C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1
InChIKey: XFKVLKLCLYJKNF-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Binding affinity on bovine pancreatic trypsin enzyme
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.56, ALogP 3.25, HBA 5, HBD 4, PSA 131.29, QED 0.22
Compound (SMILES): COC(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: QBGRLRJVZIAFPH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21
InChIKey: UUWNMTNBWJAYKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2sccc21
InChIKey: KOJOODSKKCAJQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CCS(=O)(=O)Nc1cc(F)cc2c1CCCC2c1c[nH]cn1
InChIKey: WOXNVRYEUPHYNH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.39, ALogP 2.78, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): COc1ccc2c(c1NS(C)(=O)=O)CCCC2c1c[nH]cn1
InChIKey: QGXJILYAOYCYBQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 321.4, ALogP 2.26, HBA 4, HBD 2, PSA 84.08, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2c1c[nH]cn1
InChIKey: RMRXQQJMELOBDK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 307.38, ALogP 1.96, HBA 4, HBD 3, PSA 95.08, QED 0.76
Compound (SMILES): CCCCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: HOWTZHBAEIAYRZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 246.14, ALogP 1.25, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MSOUIIHPMJCUNI-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: NAUFGSSPDIYNFP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 319.43, ALogP 3.03, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: COHUUYPEYRMWTH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory concentration against Trypanosoma brucei farnesyl pyrophosphate synthase activity
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 304.22, ALogP 1.74, HBA 3, HBD 5, PSA 135.29, QED 0.32
Compound (SMILES): N#Cc1ccc2cc(NC(=O)c3ccccc3)ccc2c1
InChIKey: JSQZSRPBQIAKNZ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 272.31, ALogP 3.96, HBA 2, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: HNODNXQAYXJFMQ-LQUSFLDPSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of [3H]targretin binding to Retinoid X receptor RXR gamma
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.57, ALogP 6.81, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cccc2c1CCCC2c1c[nH]cn1)c1ccc2ccccc2c1
InChIKey: YGQHJHASKZGUEH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 403.51, ALogP 4.83, HBA 3, HBD 2, PSA 74.85, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cccc2c1CCCC2c1c[nH]cn1)C1CC1
InChIKey: UVQRVHVFXJDEEN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 317.41, ALogP 2.78, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(C)cc12
InChIKey: WFUIRMQOOAUKII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat CB1.
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 352.47, ALogP 6.21, HBA 3, HBD 1, PSA 50.44, QED 0.33
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: WREHREIPYKSRLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) cells Chinese hamster ovary(CHO) cells transfected with the cDNA of human CB2
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 366.55, ALogP 7.24, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: FBMOYGVRPZARPX-SFTNPHNRSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Inhibition of [3H]targretin binding to Retinoid X receptor RXR gamma
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 382.54, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): O=C(Nc1cccc2c1CCCC2c1c[nH]cn1)C(F)(F)F
InChIKey: WNIQCRWLPXLGQD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 309.29, ALogP 3.38, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): CC(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: SXPWQXVCFMMCEE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.84, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)[C@@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: PDKBAEDNMKVROV-CQSZACIVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 416.53, ALogP 2.29, HBA 6, HBD 2, PSA 99.99, QED 0.78
Compound (SMILES): O=C1c2ccsc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: YXDUNIOKKMVMKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 398.5, ALogP 5.04, HBA 5, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: USEULFDUCIAUCZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.42, ALogP 2.1, HBA 3, HBD 2, PSA 78.09, QED 0.91
Compound (SMILES): N=C(N)Nc1nccc2ccc(Br)cc12
InChIKey: UUHRNYQTYWJDKL-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin activity with chromozym-PL as substrate
Measurement: Ki = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 265.11, ALogP 2.3, HBA 2, HBD 3, PSA 74.79, QED 0.55
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3sccc3C2=O)CC1
InChIKey: AJNQCCIFRZGSQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.5, ALogP 4.62, HBA 4, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CCCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: LGWOIOZYYPNONA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 319.43, ALogP 3.03, HBA 3, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): COc1ccc(C2=NN=C(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: VTRJTXRAOIMSTL-ZDUSSCGKSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 432.53, ALogP 1.99, HBA 7, HBD 2, PSA 109.22, QED 0.73
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(C23CC4CC(CC(C4)C2)C3)CS1
InChIKey: MBSMJAHZPVXQCK-HIGJEIRPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 460.63, ALogP 3.14, HBA 6, HBD 2, PSA 99.99, QED 0.7
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: ZTIJSDAZRCWHKE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.37, ALogP 3.18, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): CN(c1cccc2c1CCCC2c1c[nH]cn1)S(C)(=O)=O
InChIKey: FVFGLHKVXSNGFR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 305.4, ALogP 2.27, HBA 3, HBD 1, PSA 66.06, QED 0.95
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CO)cc3)ccc2c1
InChIKey: DDKWYWKPXNAXSP-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 319.36, ALogP 2.87, HBA 3, HBD 4, PSA 99.2, QED 0.44
Compound (SMILES): CCC1CNCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: LVNMYQLXKMSQTG-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 372.47, ALogP 3.97, HBA 3, HBD 4, PSA 91, QED 0.41
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc4c(c3)CCNC4)ccc2c1
InChIKey: RCWPAPFNFNQLML-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 344.42, ALogP 3.02, HBA 3, HBD 4, PSA 91, QED 0.43
Compound (SMILES): C1=C(c2ccccn2)C2CC[C@H](CC1)N2
InChIKey: KAFONDJFZVCZCU-NKUHCKNESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Activation potency at Nicotinic acetylcholine receptor alpha3beta4, expressed as concentration required to achieve a half maximal activation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C1=C(c2ccncc2)C2CC[C@H](CC1)N2
InChIKey: ZKSVYJMUQUGQPL-AMGKYWFPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Activation potency at Nicotinic acetylcholine receptor alpha3beta4, expressed as concentration required to achieve a half maximal activation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: LEDMBBYIVRLZAS-LBPRGKRZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.49, ALogP 2.12, HBA 6, HBD 2, PSA 99.99, QED 0.77
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)ccc2c1
InChIKey: NLBDETRVUYOIHQ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 318.38, ALogP 2.83, HBA 3, HBD 4, PSA 104.99, QED 0.44
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: LEDMBBYIVRLZAS-GFCCVEGCSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 420.49, ALogP 2.12, HBA 6, HBD 2, PSA 99.99, QED 0.77
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccs1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: BTMGFNYLYGWAKT-JTQLQIEISA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.98, ALogP 2.69, HBA 7, HBD 2, PSA 99.99, QED 0.74
Compound (SMILES): COc1ccc2cccc(CCNC(=O)C(F)(F)F)c2c1
InChIKey: WYJBHWYWLATXPR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 297.28, ALogP 3.07, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(C(N)=O)cc3)ccc2c1
InChIKey: OZCONSDLQBPMQO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP 2.48, HBA 3, HBD 4, PSA 122.06, QED 0.43
Compound (SMILES): CCc1ccc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)cc1
InChIKey: SHHNTNYQWYJYKN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 317.39, ALogP 3.94, HBA 2, HBD 3, PSA 78.97, QED 0.5
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: DWUSTUPZNLOYSI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCS(=O)(=O)Nc1cccc(CC2CN=CN2)c1
InChIKey: RTLHZOWTPGNYAU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 267.35, ALogP 0.99, HBA 4, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat submaxillary glands
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1cccc(CC2CCCN2)c1
InChIKey: ZMMLNJYJBNIAME-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 268.38, ALogP 1.74, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CCS(=O)(=O)Nc1cccc(NC2=NCCN2)c1
InChIKey: RZEGHSDKJRGUFM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 268.34, ALogP 0.82, HBA 5, HBD 3, PSA 82.59, QED 0.75
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2c[nH]cn2)c1
InChIKey: QQPSPRDCHYIONU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 251.31, ALogP 1.84, HBA 3, HBD 2, PSA 74.85, QED 0.87
Compound (SMILES): CC1=CC2Cc3nc4cccc(F)c4c(N)c3C(C1)C2
InChIKey: HXXFZJUEWKJOGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase isolated from Human erythrocytes.
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 268.33, ALogP 3.95, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: LNWSYCUKHBLOIW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 357.77, ALogP 4.66, HBA 5, HBD 1, PSA 67.17, QED 0.74
Compound (SMILES): CCS(=O)(=O)Nc1cc(C2CCCCC2)cc2c1CCCC2c1c[nH]cn1
InChIKey: QFSWDHAWKWSHQS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 387.55, ALogP 4.69, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CCS(=O)(=O)Nc1cc(Cl)cc2c1CCCC2c1c[nH]cn1
InChIKey: KPHOFKGGRDLYCB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 339.85, ALogP 3.29, HBA 3, HBD 2, PSA 74.85, QED 0.9
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: SBPPAFQZTZUQSW-HRAATJIYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.54, ALogP 1.69, HBA 6, HBD 2, PSA 116.25, QED 0.5
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: IINBMMZSLVIMTL-QMHKHESXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 498.56, ALogP 1.93, HBA 7, HBD 2, PSA 129.14, QED 0.39
Compound (SMILES): CO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: DENICFHULARDRG-WEZQJLTASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO cells using [3H]U-69593
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 329.4, ALogP 1.79, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): COc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: INUCRGMCKDQKNA-CEMLEFRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.48, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1ccc(O)c2c1CCCC2c1c[nH]cn1
InChIKey: BQFRENCTKHRGMX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 1.96, HBA 4, HBD 3, PSA 95.08, QED 0.76
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: VSZRGCMKCYLOIV-OXJNMPFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.6, ALogP 1.1, HBA 7, HBD 2, PSA 133.32, QED 0.43
Compound (SMILES): O=C(CCCN1CCN(CC2CC(=O)c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: DLVXCUGDQCNSLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 394.49, ALogP 3.78, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): C[C@@H]1NCCN(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1C(=O)NO
InChIKey: SHBOXSNAYNDDGN-KBXCAEBGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.48, ALogP 1.12, HBA 6, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc([N+](=O)[O-])cc2)CS1
InChIKey: UVGAWIJNBYCHSP-LBPRGKRZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 447.5, ALogP 1.88, HBA 8, HBD 2, PSA 143.13, QED 0.51
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JXHAGXRDZALSLG-LBPRGKRZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 436.95, ALogP 2.63, HBA 6, HBD 2, PSA 99.99, QED 0.75
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: GMDLSAWBJALPNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.42, ALogP 4.09, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3sccc3C2=O)CC1
InChIKey: HIFLACAUPGVDAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 370.52, ALogP 3.71, HBA 5, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4C2(CCN3CC2CC2)C1O5
InChIKey: GJFLZGCDXSDABO-RFBOAJLRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity determined by displacing [3H]U69,593 from Opioid receptor kappa 1 in rat brain membranes
Measurement: Ki = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 443.59, ALogP 4.48, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JOKZNFFZUNYVMR-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 465, ALogP 3.27, HBA 6, HBD 2, PSA 99.99, QED 0.68
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha4-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha4-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccccc32)CC1
InChIKey: BWXXICDWJZUZDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 336.44, ALogP 3.19, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)c1
InChIKey: RNMLDMHQKBIMRF-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 347.42, ALogP 4.16, HBA 3, HBD 3, PSA 88.2, QED 0.48
Compound (SMILES): O=C(CCCN1CCN(CCC2CCc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: AWPTVVFLXLCOBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.57, ALogP 4.3, HBA 5, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OC
InChIKey: CQKFTSMPIIYOBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stimulation by sandwich-ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 384.23, ALogP 4.63, HBA 5, HBD 1, PSA 67.17, QED 0.71
Compound (SMILES): C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: GINBTQGVSPUJLE-ZDUSSCGKSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.97, ALogP 2.77, HBA 6, HBD 2, PSA 99.99, QED 0.71
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)s2)CS1
InChIKey: WJWOJAKOSRCFKB-JTQLQIEISA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 442.98, ALogP 2.69, HBA 7, HBD 2, PSA 99.99, QED 0.74
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: KAXNKZYLOMFBHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) cells Chinese hamster ovary(CHO) cells transfected with the cDNA of human CB2
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 382.54, ALogP 6.43, HBA 3, HBD 2, PSA 49.69, QED 0.54
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: PDFCYCFNUWUGGU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonistic activity against Opioid receptor delta 1
Measurement: Ki = 9385 nM (pChEMBL 5.03000020980835)
Descriptors: MW 439.52, ALogP 6.21, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): CC(C)C1CCC(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1
InChIKey: PWIKMHGXUXTIPG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonistic activity against Opioid receptor delta 1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 403.92, ALogP 5.86, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): CC(C)C1CCC(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: CMHHIZVWSJGTOK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonistic activity against Opioid receptor delta 1
Measurement: Ki = 5674 nM (pChEMBL 5.25)
Descriptors: MW 369.47, ALogP 5.2, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCC1CCC(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: XUNGUUJFDMFAKR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonistic activity against opioid receptor kappa 1
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 369.47, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: YDKZOUNVEIGJPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) cells Chinese hamster ovary(CHO) cells transfected with the cDNA of human CB2
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 326.44, ALogP 4.91, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JXHAGXRDZALSLG-GFCCVEGCSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.95, ALogP 2.63, HBA 6, HBD 2, PSA 99.99, QED 0.75
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C#N)cc2)CS1
InChIKey: IIABJCHWKFZJBK-CYBMUJFWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against matrix metalloprotease-8
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 427.51, ALogP 1.85, HBA 7, HBD 2, PSA 123.78, QED 0.75
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc2c1
InChIKey: FWTQOPWAMQXIMI-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards human Tissue type plasminogen activator.
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 373.46, ALogP 4.7, HBA 3, HBD 3, PSA 88.2, QED 0.45
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2CCNC2)c1
InChIKey: AMHWJNQMVQHMFJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 254.35, ALogP 1.53, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CCS(=O)(=O)Nc1cccc(S(=O)(=O)c2c[nH]cn2)c1
InChIKey: NBKLEGRCBQUKCX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 1, HBA 5, HBD 2, PSA 108.99, QED 0.86
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Sc2c[nH]cn2)c1
InChIKey: HZGSCIGEIICANA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 2.32, HBA 4, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): N=C(N)NCCCc1c[nH]cn1
InChIKey: VKPJPAPCRZIUMA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in insect Sf9 cells co-expressing RGS19 fusion protein and Gialpha2, Gbeta1gamma2 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 167.22, ALogP -0.17, HBA 2, HBD 4, PSA 90.58, QED 0.28
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C(F)(F)F)cc2)CS1
InChIKey: MYFWCGILTGDUAM-LBPRGKRZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 470.5, ALogP 3, HBA 6, HBD 2, PSA 99.99, QED 0.7
Compound (SMILES): OC(COCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: QPVCARYMJPFDQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of specific [3H]- citalopram binding to 5-HT uptake site in rat whole cortex
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 403.52, ALogP 4.24, HBA 4, HBD 1, PSA 41.93, QED 0.67
Compound (SMILES): OC(CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: VDHDMUDOZMDKBK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of specific [3H]- citalopram binding to 5-HT uptake site in rat whole cortex
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 387.52, ALogP 4.65, HBA 3, HBD 1, PSA 32.7, QED 0.69
Compound (SMILES): O[C@@H](COc1ccccc1F)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: KEVOVRYMDHRZOO-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of specific [3H]- citalopram binding to 5-HT uptake site in rat whole cortex
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.49, ALogP 4.24, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: FPHXOEUJYCDFQF-LAUBAEHRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 491.57, ALogP 2.3, HBA 7, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: MBRSLMALLOBAEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 520.62, ALogP 6.85, HBA 6, HBD 1, PSA 83.45, QED 0.25
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: BGISIBTWPYOJAU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 508.59, ALogP 6.98, HBA 5, HBD 1, PSA 74.22, QED 0.27
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)CCC(C)(C(=O)O)O2
InChIKey: RPSODICFAFEDQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 490.6, ALogP 6.84, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cccnc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: HEJQAFMDGAOYSZ-MGPUTAFESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.53, ALogP 1.08, HBA 7, HBD 2, PSA 129.14, QED 0.49
Compound (SMILES): OC(COc1ccc(F)c2c1OCCC2)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: NSNNZSICHPTFIP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of specific [3H]- citalopram binding to 5-HT uptake site in rat whole cortex
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 463.55, ALogP 4.57, HBA 5, HBD 1, PSA 51.16, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CC(C)C)[C@H](C(C)C)N(O)C=O)C(=O)Nc1ccccn1
InChIKey: SMZPWUUYPYYHIV-LYKJFQGKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 420.55, ALogP 3.09, HBA 5, HBD 3, PSA 111.63, QED 0.27
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C(=O)NC(C)C)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: GCDCQOTVUSLXRJ-PGRDOPGGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of matrix metalloprotease-13.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 504.61, ALogP 2.26, HBA 6, HBD 3, PSA 128.28, QED 0.39
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: WSUVCCOJPKQXFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor gamma using scintillation proximity assay (SPA)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 525.04, ALogP 7.49, HBA 5, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C)[C@H](O)C(=O)NO
InChIKey: QVHQLFLTQMCYLJ-MDASCCDHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 417.51, ALogP 2.41, HBA 5, HBD 5, PSA 131.52, QED 0.26
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C
InChIKey: AAPPTEGQHHRRCP-NJNPRVFISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 441.57, ALogP 4.24, HBA 4, HBD 4, PSA 111.29, QED 0.19
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cncc4ccccc34)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: GIJWOCNEPGCMND-QMHKHESXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 498.56, ALogP 1.93, HBA 7, HBD 2, PSA 129.14, QED 0.39
Compound (SMILES): O=C1CCc2c(F)ccc(OCC(O)CN3CCC4(CC3)OCc3c4ccc4ccccc34)c21
InChIKey: ZAPJYPXIPRXXNB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of specific [3H]- citalopram binding to 5-HT uptake site in rat whole cortex
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 461.53, ALogP 4.37, HBA 5, HBD 1, PSA 59, QED 0.61
Compound (SMILES): CCCCOc1cccc2c1C13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: ONTSMVMHZIYPME-HADLQSQHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Concentration necessary to produce 50% of the Emax value, i.e. to stimulate [35S]GTP-gamma-S, binding to recombinant human opioid receptor delta 1 expressed in CHO cells
Measurement: EC50 = 1613 nM (pChEMBL 5.789999961853027)
Descriptors: MW 397.56, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc(O)c4C2(CCN3CC2CC2)C1
InChIKey: IWZLUXJMEHSPFL-OIKXHLBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity determined by displacing [3H]U69,593 from Opioid receptor kappa 1 in rat brain membranes
Measurement: Ki = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 445.6, ALogP 4.81, HBA 4, HBD 1, PSA 49.77, QED 0.62