lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCc1ccc(-c2cccnc2)o1
InChIKey: QSLAHFFHHYZNQL-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: Ki = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 205.28, ALogP 3.2, HBA 3, HBD 0, PSA 26.03, QED 0.77
Compound (SMILES): COc1cccc(-c2ccccc2)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: AFUDWLGGLABPSJ-FYZYNONXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat thoracic aorta
Measurement: Kd = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): c1cncc(-c2ccc(C3SCCS3)o2)c1
InChIKey: UITMTMQMFFBLFB-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 249.36, ALogP 3.82, HBA 4, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): NCc1ccc(-c2ccccc2)o1
InChIKey: HQHHWOJYOUTZHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 173.21, ALogP 2.41, HBA 2, HBD 1, PSA 39.16, QED 0.76
Compound (SMILES): COc1ccc(-c2ccccc2)cc1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: JHHAAVCPJVMVLF-BDQAORGHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat thoracic aorta
Measurement: Kd = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): NCc1ccc(-c2ccccc2)s1
InChIKey: PKRPFYKLLXGKDE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 189.28, ALogP 2.87, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): COc1cc(-c2ccccc2)ccc1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: ZHJBQCNJMQLLPC-BDQAORGHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat thoracic aorta
Measurement: Kd = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 391.47, ALogP 4.17, HBA 5, HBD 1, PSA 48.95, QED 0.58
Compound (SMILES): Cc1csc(-c2cccnc2)n1
InChIKey: MOUXQYCTQDNCAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 176.24, ALogP 2.51, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: BXAUNYRCMJYSAD-BOXHHOBZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine-induced contraction of Sprague-Dawley rat spleen
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 419.52, ALogP 4.54, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): NCc1cc(-c2cccnc2)n[nH]1
InChIKey: OTHCSWRZZBYQIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: Ki = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 174.21, ALogP 0.93, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): NCc1cc(-c2cccnc2)no1
InChIKey: HQTBIZDUNOAXTD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 175.19, ALogP 1.2, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-QHCPKHFHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-UQKRIMTDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine-induced contraction of Sprague-Dawley rat spleen
Measurement: Kd = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-PFEQFJNWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Activity at adrenergic alpha 1B receptor assessed as antagonsim of phenylephrine-induced contraction of Sprague-Dawley rat spleen
Measurement: Kd = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: IWFHOSULCAJGRM-UAKXSSHOSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 563.04, ALogP -1.74, HBA 12, HBD 7, PSA 264.37, QED 0.17
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3ccccc3cc2O1.Cl
InChIKey: FVVZSOKZMFBYMX-FERBBOLQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat thoracic aorta
Measurement: Kd = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 395.46, ALogP 3.67, HBA 6, HBD 1, PSA 58.18, QED 0.59
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-LMOVPXPDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat thoracic aorta
Measurement: Kd = 0.02089 nM (pChEMBL 10.680000305175781)
Descriptors: MW 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-UNTBIKODSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat thoracic aorta
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2ccccc2)cc1
InChIKey: QDWSVWMOWVHELW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 384.46, ALogP 3.47, HBA 7, HBD 4, PSA 112.99, QED 0.37
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1
InChIKey: RDTDWGQDFJPTPD-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.4, ALogP 5.33, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Binding constant for HIPK4 kinase domain
Measurement: Kd = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: NHWDCHTVLMYOHN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 390.54, ALogP 4.43, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): O=C(NC1CCN(C2CCc3cc4c(cc32)OCO4)CC1)c1cc(=O)c2cc(F)ccc2o1
InChIKey: BMVVLXNEZZJMOQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Affinity for MCH-R2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.47, ALogP 3.54, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: VBWCMILVHANAGG-YTTGMZPUSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (mean IC50)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 623.75, ALogP 5.48, HBA 5, HBD 6, PSA 148.34, QED 0.05
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O
InChIKey: SJCJCRMVAKSLPL-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human FAP using Z-Gly-Pro-AMC as substrate preincubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 288.11
Compound (SMILES): COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: WREGAGBMMHFZHU-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.47, ALogP 1.92, HBA 6, HBD 2, PSA 103.69, QED 0.71
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: RERDNSGJFYIBFA-SVBPBHIXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.69, ALogP 4.7, HBA 3, HBD 2, PSA 68.44, QED 0.38
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: KPKOJXZVOJTTBP-VXKWHMMOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 4.02, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
InChIKey: KPKOJXZVOJTTBP-FCHUYYIVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Activity at human MC5R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 4.02, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: QJJUWWQDEUFNRO-VBOOUTDYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.72, ALogP 2.77, HBA 4, HBD 5, PSA 130.34, QED 0.14
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: QXRXXIKAVZAGHZ-SFTDATJTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Activity at human MC5R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
InChIKey: QXRXXIKAVZAGHZ-LEWJYISDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 334.46, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: PZWWUMRKSGYBFR-ZEQRLZLVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 3.52, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: PZWWUMRKSGYBFR-BJKOFHAPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 3.52, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SXGLAMMLCWTPKO-MXYWLUFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WQSCKYAATADRBI-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Modulation of human UTR stably expressed in HEK293 cells assessed as increase in Ca2+ level by Fura 2-AM dye based calcium mobilization assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1061.25
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIKey: HLILQABBLFGERM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.02, ALogP 5.18, HBA 9, HBD 1, PSA 87.2, QED 0.38
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCc3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: POAHYXZXLSZBDG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR D302N mutant expressed in COS7 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 727.84, ALogP 8.16, HBA 7, HBD 2, PSA 88.37, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC3=NCCN3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: VLDSOJXTMRDIAY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR D302N mutant expressed in COS7 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 662.77, ALogP 6.21, HBA 9, HBD 2, PSA 83.66, QED 0.19
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccccc3CNC1CO2
InChIKey: QDUNOUQOKOYLCH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): CC(=O)SCc1ccc(-c2cccnc2)o1
InChIKey: RZXSREPAAUXUKM-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 233.29, ALogP 3.12, HBA 4, HBD 0, PSA 43.1, QED 0.82
Compound (SMILES): SCc1ccc(-c2cccnc2)o1
InChIKey: GLMNDKCXHHOKIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 < 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 191.25, ALogP 2.77, HBA 3, HBD 1, PSA 26.03, QED 0.74
Compound (SMILES): CSCc1ccc(-c2cccnc2)o1
InChIKey: QSLAHFFHHYZNQL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 205.28, ALogP 3.2, HBA 3, HBD 0, PSA 26.03, QED 0.77
Compound (SMILES): NCc1ccc(-c2ccccc2)o1
InChIKey: HQHHWOJYOUTZHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 173.21, ALogP 2.41, HBA 2, HBD 1, PSA 39.16, QED 0.76
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: BXAUNYRCMJYSAD-BOXHHOBZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat thoracic aorta
Measurement: Kd = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 419.52, ALogP 4.54, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): NCc1cc(-c2cccnc2)no1
InChIKey: HQTBIZDUNOAXTD-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: Ki = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 175.19, ALogP 1.2, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-QHCPKHFHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-UQKRIMTDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Activity at adrenergic alpha 2A receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-PFEQFJNWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat thoracic aorta
Measurement: Kd = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: IWFHOSULCAJGRM-UAKXSSHOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 563.04, ALogP -1.74, HBA 12, HBD 7, PSA 264.37, QED 0.17
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3ccccc3cc2O1.Cl
InChIKey: FVVZSOKZMFBYMX-FERBBOLQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Activity at adrenergic alpha 2A receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 3.67, HBA 6, HBD 1, PSA 58.18, QED 0.59
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-LMOVPXPDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Activity at adrenergic alpha 2A receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: JQLOQIYDEYNBTQ-UNTBIKODSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Activity at adrenergic alpha 2A receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.43, ALogP 3.66, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2ccccc2)cc1
InChIKey: QDWSVWMOWVHELW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS0
Assay: Inhibition of p70 S6 kinase
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 384.46, ALogP 3.47, HBA 7, HBD 4, PSA 112.99, QED 0.37
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Binding constant for MEK5 kinase domain
Measurement: Kd = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: NHWDCHTVLMYOHN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of histone H3 phosphorylation by murine Aurora A kinase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 390.54, ALogP 4.43, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIKey: VBWCMILVHANAGG-YTTGMZPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (mean IC50)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 623.75, ALogP 5.48, HBA 5, HBD 6, PSA 148.34, QED 0.05
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O
InChIKey: SJCJCRMVAKSLPL-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition constant against DPP-4
Measurement: Ki = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 288.11
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: RERDNSGJFYIBFA-SVBPBHIXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 500.69, ALogP 4.7, HBA 3, HBD 2, PSA 68.44, QED 0.38
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: KPKOJXZVOJTTBP-VXKWHMMOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 387.53, ALogP 4.02, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
InChIKey: KPKOJXZVOJTTBP-FCHUYYIVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 4.02, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: QJJUWWQDEUFNRO-VBOOUTDYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 543.72, ALogP 2.77, HBA 4, HBD 5, PSA 130.34, QED 0.14
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: QXRXXIKAVZAGHZ-SFTDATJTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 334.46, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
InChIKey: QXRXXIKAVZAGHZ-LEWJYISDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: PZWWUMRKSGYBFR-ZEQRLZLVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 458.61, ALogP 3.52, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: PZWWUMRKSGYBFR-BJKOFHAPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 458.61, ALogP 3.52, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SXGLAMMLCWTPKO-MXYWLUFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.56, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.68
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIKey: HLILQABBLFGERM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 by ELISA
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 527.02, ALogP 5.18, HBA 9, HBD 1, PSA 87.2, QED 0.38
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCc3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: POAHYXZXLSZBDG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR H306A mutant expressed in COS7 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 727.84, ALogP 8.16, HBA 7, HBD 2, PSA 88.37, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC3=NCCN3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: VLDSOJXTMRDIAY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR H306A mutant expressed in COS7 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 662.77, ALogP 6.21, HBA 9, HBD 2, PSA 83.66, QED 0.19
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccccc3CNC1CO2
InChIKey: QDUNOUQOKOYLCH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4 receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): CC(=O)SCc1ccc(-c2cccnc2)o1
InChIKey: RZXSREPAAUXUKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-mediated testosterone 6-hydroxylation in presence of NADPH-generating system, G6P and G6P dehydrogenase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 233.29, ALogP 3.12, HBA 4, HBD 0, PSA 43.1, QED 0.82
Compound (SMILES): SCc1ccc(-c2cccnc2)o1
InChIKey: GLMNDKCXHHOKIQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-mediated testosterone 6-hydroxylation in presence of NADPH-generating system, G6P and G6P dehydrogenase
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 191.25, ALogP 2.77, HBA 3, HBD 1, PSA 26.03, QED 0.74
Compound (SMILES): CSCc1ccc(-c2cccnc2)o1
InChIKey: QSLAHFFHHYZNQL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-mediated testosterone 6-hydroxylation in presence of NADPH-generating system, G6P and G6P dehydrogenase
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 205.28, ALogP 3.2, HBA 3, HBD 0, PSA 26.03, QED 0.77
Compound (SMILES): COc1ccc2ccccc2c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: BXAUNYRCMJYSAD-BOXHHOBZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Activity at adrenergic alpha 2A receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 419.52, ALogP 4.54, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): NCc1cc(-c2cccnc2)no1
InChIKey: HQTBIZDUNOAXTD-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.2, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-UQKRIMTDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Activity at adrenergic alpha 1D receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat thoracic aorta
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-PFEQFJNWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Activity at adrenergic alpha 2A receptor assessed as antagonism on noradrenaline-induced contraction of Sprague-Dawley rat vas deferens
Measurement: Kd = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Binding constant for MKK7 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: NHWDCHTVLMYOHN-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.54, ALogP 4.43, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O
InChIKey: SJCJCRMVAKSLPL-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory constant against POP
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 288.11
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SXGLAMMLCWTPKO-MXYWLUFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 481.56, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.68
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIKey: HLILQABBLFGERM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 527.02, ALogP 5.18, HBA 9, HBD 1, PSA 87.2, QED 0.38
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA3 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCc3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: POAHYXZXLSZBDG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR H306E mutant expressed in COS7 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 727.84, ALogP 8.16, HBA 7, HBD 2, PSA 88.37, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC3=NCCN3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: VLDSOJXTMRDIAY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR H306E mutant expressed in COS7 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 662.77, ALogP 6.21, HBA 9, HBD 2, PSA 83.66, QED 0.19
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H in presence of 100 uM ATP
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccccc3CNC1CO2
InChIKey: QDUNOUQOKOYLCH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human cloned adrenergic alpha 2A receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Intrinsic activity at adenosine A1 receptor assessed as blockade of CPA in isolated spontaneously beating rat atria
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): CC(=O)SCc1ccc(-c2cccnc2)o1
InChIKey: RZXSREPAAUXUKM-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 233.29, ALogP 3.12, HBA 4, HBD 0, PSA 43.1, QED 0.82
Compound (SMILES): SCc1ccc(-c2cccnc2)o1
InChIKey: GLMNDKCXHHOKIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 191.25, ALogP 2.77, HBA 3, HBD 1, PSA 26.03, QED 0.74
Compound (SMILES): CSCc1ccc(-c2cccnc2)o1
InChIKey: QSLAHFFHHYZNQL-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 205.28, ALogP 3.2, HBA 3, HBD 0, PSA 26.03, QED 0.77
Compound (SMILES): NCc1cc(-c2cccnc2)no1
InChIKey: HQTBIZDUNOAXTD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 175.19, ALogP 1.2, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Binding constant for TAK1 kinase domain
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 507.57, ALogP 3.5, HBA 8, HBD 4, PSA 128.29, QED 0.2
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChIKey: GBJVVSCPOBPEIT-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 587.55, ALogP 3.62, HBA 9, HBD 5, PSA 174.82, QED 0.1
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: NHWDCHTVLMYOHN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 390.54, ALogP 4.43, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: MFFMDFFZMYYVKS-SECBINFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O
InChIKey: SJCJCRMVAKSLPL-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibitory constant against FAP
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 288.11
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SXGLAMMLCWTPKO-MXYWLUFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.56, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.68