lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIKey: RHQLNMNKTIOREN-AOIWGVFYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity at ERalpha
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 326.39, ALogP 4.26, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)cn1
InChIKey: IFKWHPAWYJARQJ-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 401.39, ALogP 2.9, HBA 6, HBD 1, PSA 77.16, QED 0.68
Compound (SMILES): O[C@@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
InChIKey: PITGAFMHSKTZOO-AWEZNQCLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity at human adrenergic beta-1 receptor
Measurement: Ki = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 288.39, ALogP 2.83, HBA 3, HBD 3, PSA 57.28, QED 0.77
Compound (SMILES): O[C@@H](CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12
InChIKey: NILCXRPLMSLFEG-HQHQJUQOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity at human adrenergic beta-1 receptor
Measurement: Ki = 7.92 nM (pChEMBL 8.100000381469727)
Descriptors: MW 340.47, ALogP 3.47, HBA 3, HBD 3, PSA 57.28, QED 0.75
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-ODRIEIDWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): CC(C)C[C@H](N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: OFNOTFBPXMBPPC-AZGAKELHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 531.53, ALogP 4.92, HBA 4, HBD 1, PSA 69.88, QED 0.53
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: YXPCHDOWVWAKKP-AZGAKELHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from MC5R receptor in HEK293 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 599.53, ALogP 5.94, HBA 4, HBD 1, PSA 69.88, QED 0.41
Compound (SMILES): CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: CGANDSYNDFLFKG-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 592.59, ALogP 4.65, HBA 5, HBD 2, PSA 81.91, QED 0.4
Compound (SMILES): CC(C)C[C@@H](c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1)N(C)CCN
InChIKey: FLYJFSWZKPJYBP-WUFINQPMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 606.61, ALogP 4.99, HBA 5, HBD 1, PSA 73.12, QED 0.39
Compound (SMILES): CNCCN[C@@H](CC(C)C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: DUUPSEFOQYYDEP-LMSSTIIKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 588.62, ALogP 4.77, HBA 5, HBD 2, PSA 67.92, QED 0.35
Compound (SMILES): CC(C)C[C@H](NCCCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: ZXOJJZQNCXSKSG-WUFINQPMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 606.61, ALogP 5.04, HBA 5, HBD 2, PSA 81.91, QED 0.33
Compound (SMILES): CC(C)C[C@H](NCC(=O)O)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: GGRHVKPDRUOVCO-AHKZPQOWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 657.56, ALogP 5.66, HBA 5, HBD 2, PSA 93.19, QED 0.32
Compound (SMILES): CC(C)C[C@H](NCCCC(=O)O)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: XNPVNWIDDNEPTG-LMSSTIIKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 685.62, ALogP 6.44, HBA 5, HBD 2, PSA 93.19, QED 0.24
Compound (SMILES): CNCC(=O)N[C@@H](CC(C)C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: BBMVDIOZDPPMNA-XTEPFMGCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 602.61, ALogP 4.3, HBA 5, HBD 2, PSA 84.99, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: MKCZAMJRNWLDEF-XTEPFMGCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 602.61, ALogP 4.43, HBA 5, HBD 2, PSA 98.98, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: AVPONLNZIPJOOI-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 620.6, ALogP 4.57, HBA 5, HBD 2, PSA 98.98, QED 0.38
Compound (SMILES): CNCCC(=O)N[C@@H](CC(C)C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: XVNQYSVVZUWFTA-LMSSTIIKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 616.63, ALogP 4.69, HBA 5, HBD 2, PSA 84.99, QED 0.36
Compound (SMILES): CNCCC(=O)N[C@@H](CC(C)C)c1cc(C)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: NAHRDBPWFMIDIX-MFMCTBQISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 630.66, ALogP 5, HBA 5, HBD 2, PSA 84.99, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: CICLLDVQTZRNHL-MFMCTBQISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 630.66, ALogP 5.03, HBA 5, HBD 1, PSA 76.2, QED 0.36
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)N3CCCC3=O)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1
InChIKey: OLLQZYNQBYGVCQ-IGYGKHONSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells by cAMP accumulation assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 644.69, ALogP 5.34, HBA 5, HBD 1, PSA 76.2, QED 0.34
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/c1c[nH]cn1
InChIKey: VFBGXTUGODTSPK-BAQGIRSFSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 268.3, ALogP 2.51, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC
InChIKey: CEQUQTKEVIQAMX-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of KIF5B/RET (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 331.76, ALogP 3.75, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(C=O)n3)ccc12
InChIKey: VKQPTVJDZIILPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 361.43, ALogP 4.93, HBA 6, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2cc(-c3ccccn3)ccc12
InChIKey: BKDBTNDUTIFYHL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase in Sf9 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(-c3cccnc3)cc12
InChIKey: BYVUAJDYENVNAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(S(C)(=O)=O)cc12
InChIKey: BVHZLDLRNBQWRF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIP2K in MDP-stimulated HEK-293 cells over-expressing NOD2 assessed as IL8 secretion
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.39, ALogP 3.4, HBA 5, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): S=c1[nH]c2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIKey: GHQWVUHZBUDXSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5HT1A receptor in rat striatal membranes
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 368.51, ALogP 3.82, HBA 4, HBD 2, PSA 47.29, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3[nH]c(=S)[nH]c3c2)CC1
InChIKey: FUSUKSWNUZIJFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5HT1A receptor in rat striatal membranes
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 398.53, ALogP 3.83, HBA 5, HBD 2, PSA 56.52, QED 0.47
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCOc3ccc4[nH]c(=S)[nH]c4c3)CC2)c1
InChIKey: OUZRREWIEFENOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5HT1A receptor in rat striatal membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 436.5, ALogP 4.84, HBA 4, HBD 2, PSA 47.29, QED 0.43
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc4[nH]cnc4c3)CC2)cc1
InChIKey: RXYZMKZMRDRWHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5HT1A receptor in rat striatal membranes
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 336.44, ALogP 3.15, HBA 4, HBD 1, PSA 44.39, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3[nH]cnc3c2)CC1
InChIKey: UYUSPOUKBUGCQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5HT1A receptor in rat striatal membranes
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.47, ALogP 3.16, HBA 5, HBD 1, PSA 53.62, QED 0.65
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCOc3ccc4[nH]cnc4c3)CC2)c1
InChIKey: KTCIPRZIPCMOSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5HT1A receptor in rat striatal membranes
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 404.44, ALogP 4.17, HBA 4, HBD 1, PSA 44.39, QED 0.63
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: DCTLJGWMHPGCOS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.46, ALogP 5.56, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: GHCZYXUOYFOXIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): CCN([C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: LVRHAAKFXRNPFH-PSWAGMNNSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 545.75, ALogP 4.64, HBA 7, HBD 0, PSA 71.55, QED 0.43
Compound (SMILES): CCN([C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: LVRHAAKFXRNPFH-RQNOJGIXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 545.75, ALogP 4.64, HBA 7, HBD 0, PSA 71.55, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIKey: KBDQCTAMVLZQJL-BGYRXZFFSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 557.64, ALogP 4.06, HBA 7, HBD 1, PSA 80.34, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIKey: KBDQCTAMVLZQJL-MXVIHJGJSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human cloned adrenergic alpha-1d receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 557.64, ALogP 4.06, HBA 7, HBD 1, PSA 80.34, QED 0.5
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2C=C3CCC(=O)N3Cc3ccccc32)c(Cl)c1
InChIKey: HAZIGHWLODGDFY-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.93, ALogP 5.66, HBA 3, HBD 1, PSA 69.72, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CC3C=CC(=O)N3Cc3ccccc32)c(Cl)c1
InChIKey: OXCLWDVDHQWXLM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 489.93, ALogP 4.97, HBA 3, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)c(Cl)c1
InChIKey: KQIRJHRSAQSCKU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.83, ALogP 4.99, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)Nc2ccccc2Cn2cccc2C(=O)O)c(Cl)c1
InChIKey: RRGQTZFOQQMAOA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.93, ALogP 5.84, HBA 4, HBD 3, PSA 100.43, QED 0.29
Compound (SMILES): COc1ccc(C(C)(C)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: WUTRELIDULYHSO-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 406.49, ALogP 5.12, HBA 3, HBD 2, PSA 33.29, QED 0.7
Compound (SMILES): CO[C@]12C(O)C[C@@]3(C[C@@H]1[C@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KVRXULLNGOYSQO-XOWRYXAESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12C(O)C[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KVRXULLNGOYSQO-RNFIBMNTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ILSVNVUECQFENV-AFMBGQDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ILSVNVUECQFENV-JHKYCETMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): Clc1ccc2c(N3CCNCC3)ccnc2c1
InChIKey: DNXNPMDUDGUXOB-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 247.73, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: KHUSEOUYELGLMC-LXQNXJGFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity at human MC3 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 539.16, ALogP 4.85, HBA 5, HBD 1, PSA 62.04, QED 0.57
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3CN(C4CCOCC4)C[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: KHUSEOUYELGLMC-UNRZKBSHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity at human MC3 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 539.16, ALogP 4.85, HBA 5, HBD 1, PSA 62.04, QED 0.57
Compound (SMILES): CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC(C)C)cc2)CC1
InChIKey: KTIWCHBAKFOKPK-WYMPLXKRSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 413.48, ALogP 2.18, HBA 8, HBD 2, PSA 118.2, QED 0.55
Compound (SMILES): Cc1c(S(=O)(=O)NCC(O)(CC2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1
InChIKey: AUZUBZUZHSEFBR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 507.58, ALogP 4.44, HBA 5, HBD 2, PSA 84.22, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCC(O)(CC2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1
InChIKey: WKLXPIONPIEMBZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 471.52, ALogP 4.89, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): CC1(CC(O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: GCRLBLALCUKJDG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 472.51, ALogP 4.16, HBA 5, HBD 3, PSA 93.17, QED 0.5
Compound (SMILES): CCC1(CC(O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: RDHOUXJDBGOXKP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 486.54, ALogP 4.55, HBA 5, HBD 3, PSA 93.17, QED 0.46
Compound (SMILES): CCC1(CC(O)(CNC(=O)c2cnn(-c3ccc(F)cc3)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: QXRNZFWAVGCOCZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.53, ALogP 4.69, HBA 5, HBD 3, PSA 93.17, QED 0.41
Compound (SMILES): CCC1(CC(O)(CNC(=O)c2cnn(-c3ccc(F)cc3F)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: JQWWVWSTEMLGBL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 522.52, ALogP 4.83, HBA 5, HBD 3, PSA 93.17, QED 0.39
Compound (SMILES): Nc1c(C(=O)NCC(O)(CC2(C3CCCC3)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccc(F)cc1F
InChIKey: FLEMAWPZKNFCDI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 562.58, ALogP 5.61, HBA 5, HBD 3, PSA 93.17, QED 0.33
Compound (SMILES): C[C@@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: NOUXCOKPRXVTDP-HXUWFJFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human estrogen receptor
Measurement: Ki > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 390.46, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): Nc1c(C(=O)NCC(O)(CC2(c3cc(F)ccc3Cl)CCC2)C(F)(F)F)cnn1-c1ccccc1
InChIKey: RXFVXOJMNXCVDD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 510.92, ALogP 4.78, HBA 5, HBD 3, PSA 93.17, QED 0.4
Compound (SMILES): C[C@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: NOUXCOKPRXVTDP-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]methyltrienolone from human glucocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 390.46, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F
InChIKey: NRXSCWKFYGUTJR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 512.48, ALogP 4.13, HBA 6, HBD 3, PSA 102.4, QED 0.39
Compound (SMILES): C[C@@](c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: MIAURGNSNSBTNK-HXUWFJFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 372.47, ALogP 4.39, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): C[C@](c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: MIAURGNSNSBTNK-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 372.47, ALogP 4.39, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2C1C1CC[C@@]3(CCC(=O)O3)[C@@]1(C)[C@H]1O[C@@H]21
InChIKey: QBIRIYASLUPKQB-CBHLJOAQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: Ki = 8892 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.5, ALogP 2.98, HBA 6, HBD 0, PSA 82.2, QED 0.48
Compound (SMILES): Cc1cc(C(=O)O)n[nH]1
InChIKey: WSMQKESQZFQMFW-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by isothermal titration calorimeter analysis
Measurement: Kd = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 126.11, ALogP 0.42, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): CCCc1cc(C(=O)O)n[nH]1
InChIKey: QYPSYPPSHXDFLV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 154.17, ALogP 1.06, HBA 2, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): CC(C)c1cc(C(=O)O)n[nH]1
InChIKey: CHWXKAHFWLSLOQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 154.17, ALogP 1.23, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): CCCCc1cc(C(=O)O)n[nH]1
InChIKey: ZJTXSGLJNBAMJS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 168.2, ALogP 1.45, HBA 2, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): CCCc1cc(-c2nnn[nH]2)n[nH]1
InChIKey: FQGVBFKPIPPKKG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 178.2, ALogP 0.54, HBA 4, HBD 2, PSA 83.14, QED 0.72
Compound (SMILES): c1c(-c2nnn[nH]2)n[nH]c1C1CC1
InChIKey: YVHLABWFQBTHDO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 176.18, ALogP 0.47, HBA 4, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): CCCCc1cc(-c2nnn[nH]2)n[nH]1
InChIKey: QNAMAHPSRMVTQM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 192.23, ALogP 0.93, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): CCc1[nH]nc(-c2nnn[nH]2)c1F
InChIKey: FEFHEDFJDBRZPS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 182.16, ALogP 0.29, HBA 4, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CCCC1c1ccccc1
InChIKey: FFKJRZZAQCOLKI-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 2118 nM (pChEMBL 5.670000076293945)
Descriptors: MW 575.71, ALogP 4.67, HBA 5, HBD 2, PSA 111.29, QED 0.5
Compound (SMILES): O=C(NC1CCC(c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RUEPQTQOKXMCFR-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 515.66, ALogP 4.39, HBA 3, HBD 2, PSA 84.99, QED 0.62
Compound (SMILES): O=C(NC1CC(c2ccccc2)CCN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: TUXVCNZWFXHVRY-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 528.66, ALogP 3.77, HBA 5, HBD 2, PSA 103.33, QED 0.51
Compound (SMILES): O=C(NC1CC(c2ccccc2)CCN(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: YOTPJQUOGGWKAG-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.67, ALogP 4.37, HBA 4, HBD 2, PSA 90.44, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: AQYDNGDNBIIYOX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Effect on recombinant wild-type glucocerebrosidase
Measurement: AC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 364.84, ALogP 2.28, HBA 8, HBD 3, PSA 95.43, QED 0.69
Compound (SMILES): Cc1cccc(Nc2nc(NCCO)nc(N3CCCC3)n2)c1
InChIKey: DSLSXSSYABXXSB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 314.39, ALogP 1.93, HBA 7, HBD 3, PSA 86.2, QED 0.75
Compound (SMILES): OCCNc1nc(Nc2ccc(Cl)cc2)nc(N2CCCC2)n1
InChIKey: XDVVBLXWYYYPSQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.81, ALogP 2.27, HBA 7, HBD 3, PSA 86.2, QED 0.75
Compound (SMILES): CC(C)=CCCC(C)CCO
InChIKey: QMVPMAAFGQKVCJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 156.27, ALogP 2.75, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: YPGNHGMZLLVIHB-UFYCRDLUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: BFIKQYQPKFNDJQ-AGRHKRQWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZNHVIJAGMFQGMS-IHPCNDPISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1CC[C@H]([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1
InChIKey: SKDRZSHABLSPEY-PSWFKFNGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.42, ALogP 1.22, HBA 3, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): C[C@@H](C1CCC(c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CC[C@](C)(F)C1
InChIKey: BKZNLTGYHSYTIZ-YRJIXQRISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 364.48, ALogP 4.02, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): C[C@@H](C1CCC(c2cccnc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: DBPRQFOGZMRFRJ-GIOUXUJVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 351.44, ALogP 3.19, HBA 3, HBD 1, PSA 59.22, QED 0.91
Compound (SMILES): C[C@@H](C1CCC(c2cccc3ncnn23)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: KNWLGOHITUGUED-HKLFFYFNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 391.47, ALogP 2.83, HBA 5, HBD 1, PSA 76.52, QED 0.87
Compound (SMILES): Nc1ccccc1NC(=O)c1cccnc1
InChIKey: CEZRXCCXPZWXNX-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.24, ALogP 1.92, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: UQKHQHYWAJFGDY-SFHVURJKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 445.52, ALogP 3.76, HBA 6, HBD 2, PSA 100.79, QED 0.58
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZPWDKZWKUOYOHA-MHZKCTCGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 430.53, ALogP 1.61, HBA 6, HBD 1, PSA 96.83, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZPWDKZWKUOYOHA-UKSSEWCLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.53, ALogP 1.61, HBA 6, HBD 1, PSA 96.83, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: BGSCYJBANJLMBU-QXGSTGNESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: BGSCYJBANJLMBU-LNMJFAINSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): COc1cc([C@H]2CC[C@@H]([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CCC(F)(F)C3)CC2)nc(OC)n1
InChIKey: JXNWDCSITWNCHN-DACLVMHWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.53, ALogP 1.67, HBA 7, HBD 1, PSA 110.88, QED 0.65
Compound (SMILES): COc1cc([C@H]2CC[C@H]([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CCC(F)(F)C3)CC2)nc(OC)n1
InChIKey: JXNWDCSITWNCHN-USJZOSNVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.53, ALogP 1.67, HBA 7, HBD 1, PSA 110.88, QED 0.65
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: ZVYHUXGREFPCKG-FXECBMLZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 425.5, ALogP 3, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: ZVYHUXGREFPCKG-CBVHJVASSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 425.5, ALogP 3, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2ccc3ncnn3c2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: JNAZOMVWUGPITI-QXGSTGNESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc3ncnn3c2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: JNAZOMVWUGPITI-LNMJFAINSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](C2CCc3ncnn3C2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: LWSSLJBOFVYJKZ-XIEOWMODSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.55, ALogP 1.55, HBA 6, HBD 1, PSA 97.35, QED 0.73
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](C2CCc3ncnn3C2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: LWSSLJBOFVYJKZ-JVLJSLFSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.55, ALogP 1.55, HBA 6, HBD 1, PSA 97.35, QED 0.73
Compound (SMILES): COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)C2c2ccc(Cl)cc2)c1
InChIKey: NPUZWSRSWJXSIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity in presence of Mg2+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.94, ALogP 4.58, HBA 6, HBD 2, PSA 113.37, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)C2c2cccc(Cl)c2)cc1
InChIKey: UKWMYKCAUUUUCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity in presence of Mg2+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 596.04, ALogP 5.63, HBA 9, HBD 1, PSA 147.78, QED 0.16
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4ccc(F)cc4)CC3)c2cc1OC
InChIKey: ZJOTWAJZHISRRW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.44, ALogP 3.11, HBA 6, HBD 0, PSA 50.72, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(Cl)cnc3[nH]2)cc1
InChIKey: ZVFVCZFMGYYLHN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 40180 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.74, ALogP 3.34, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: QYKHWEFPFAGNEV-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of recombinant aurora C kinase
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 497.03, ALogP 3.56, HBA 8, HBD 2, PSA 93.28, QED 0.42
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HFGSQOYIOKBQOW-ZSDYHTTISA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by pNPP assay
Measurement: IC50 = 11310 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NO
InChIKey: LHTLDFWBUPYUDR-DUXPYHPUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain expressed in Escherichia coli BL21 GOLD
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 232.07, ALogP 2.51, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory activity against Escherichia coli thymidine phosphorylase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: ASIJNKHQTPQFCQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 458.54, ALogP 5.07, HBA 6, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VAZAPHZUAVEOMC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 269.3, ALogP 2.48, HBA 3, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: ABZSPJVXTTUFAA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 4.21, HBA 4, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc2nccnc2c1
InChIKey: DINRLSVFUAZDMZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 264.29, ALogP 2.46, HBA 4, HBD 2, PSA 80.9, QED 0.7
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nccnc2c1
InChIKey: IHJROTPCROQIGM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.42, ALogP 4.19, HBA 5, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: BDYVCYUXCNZYRW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 242.28, ALogP 2.53, HBA 3, HBD 2, PSA 64.35, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: FAGOMVKUBSQNCD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.4, ALogP 4.26, HBA 4, HBD 2, PSA 64.35, QED 0.7
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATALOFNDEOCMKK-OITMNORJSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.43, ALogP 4.95, HBA 5, HBD 2, PSA 83.24, QED 0.44
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2)CC1
InChIKey: QOPIOMWNHRCPAA-RPBOFIJWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 583.57, ALogP 5.18, HBA 3, HBD 0, PSA 60.93, QED 0.46
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: QVYOBGVPVVZIAA-FTJBHMTQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 615.59, ALogP 5.63, HBA 3, HBD 0, PSA 60.93, QED 0.41
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](C(=O)N(C)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: QXYXAFHTANBIQX-SXOMAYOGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 643.64, ALogP 6.37, HBA 3, HBD 0, PSA 60.93, QED 0.36
Compound (SMILES): Cc1cnc(C(=O)N2C[C@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)cn1
InChIKey: PDQQOEIEIIKGPR-PKTZIBPZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 582.52, ALogP 5.78, HBA 4, HBD 0, PSA 66.4, QED 0.36