lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: SMCLERNDEYAHHL-WJOQIKPCSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 472.61, ALogP 4.54, HBA 4, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): CC1(C)C[C@@H]2C[C@@](C)(CN2CCN2CCN(c3cccc(Cl)c3)C2=O)C1
InChIKey: OLKRKRWLKISLQU-WIYYLYMNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.94, ALogP 4.48, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): C[C@@]12CC(c3ccccc3)C[C@@H](C1)N(CCN1CCN(c3cccc(Cl)c3)C1=O)C2
InChIKey: NNCTXKNNQUMOPC-RYORKLGYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.99, ALogP 5.24, HBA 2, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): CN1C(=O)Cc2cn(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)Nc4ncccc43)c3cccc1c23
InChIKey: ZGXXRWFKEBLBBN-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay in presence of 50% human serum
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.52, ALogP 3.18, HBA 5, HBD 2, PSA 96.33, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cc(Cl)cc(Cl)c3)s2)cc1OCCO
InChIKey: NGLFQHOZSPQMIO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.35, ALogP 4.67, HBA 6, HBD 2, PSA 80.68, QED 0.52
Compound (SMILES): N[C@H]1Cn2c(nc3ccncc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DLWUSMZQUNJKSP-OIYPRRECSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): COc1ccc(CCN(C)CCN2CCN(c3cccc(Cl)c3)C2=O)cc1OC
InChIKey: IAUZWUKARUVEJL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.94, ALogP 3.77, HBA 4, HBD 0, PSA 45.25, QED 0.62
Compound (SMILES): O=C(CN1CC2CCC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: ZXGFYYVWZKFRAD-SNCIIYAQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay in presence of 50% human serum
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.54, ALogP 3.34, HBA 5, HBD 3, PSA 103.43, QED 0.53
Compound (SMILES): CN(CCN1CCN(c2cccc(Cl)c2)C1=O)Cc1cc2ccccc2s1
InChIKey: LOCFLSUOTBZXEU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.95, ALogP 4.93, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): Cc1cc(OC(=O)N2CCN3CCC2CC3)ccc1Br
InChIKey: PVGRYELUCCPKOT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3 nAChR in human IMR32 cells
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.23, ALogP 3.04, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(CCCc1cccs1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: PJQZUYRLSTYAAU-INIZCTEOSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 765.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 345.42, ALogP 3.24, HBA 4, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)c1ccc(C#N)cn1
InChIKey: XEFAKHLQYOJTSO-SJORKVTESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 431.46, ALogP 2.76, HBA 5, HBD 1, PSA 86.25, QED 0.68
Compound (SMILES): COc1cccc(CSc2nnc(Cc3csc(Nc4cccc(Cl)c4)n3)o2)c1
InChIKey: SNRVRVYFVJRCQM-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A1
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.97, ALogP 5.81, HBA 8, HBD 1, PSA 73.07, QED 0.34
Compound (SMILES): O=C(C1CC1c1ccc(N2CCOCC2)nc1)C12CC3CC(CC(C3)C1)C2
InChIKey: SUCUNCCEKWWUHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Binding affinity to human GluR1 by FLIPR assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.51, ALogP 3.81, HBA 4, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1nccc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F
InChIKey: CFVLTHWWHSQOCF-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 461.41, ALogP 3.28, HBA 5, HBD 2, PSA 84.14, QED 0.49
Compound (SMILES): O=C(CCCC[C@@H]1SCC2NC(=O)NC21)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: BNDODEIOIJJVAR-LPMVOBIJSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 7045 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.5, ALogP 1.88, HBA 5, HBD 4, PSA 116.76, QED 0.4
Compound (SMILES): O=C(CCCC[C@@H]1SCC2NC(=O)NC21)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: FSLBQBSAMSNNCR-LPMVOBIJSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 = 6469 nM (pChEMBL 5.190000057220459)
Descriptors: MW 419.5, ALogP 1.88, HBA 5, HBD 4, PSA 116.76, QED 0.4
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1(F)F)Cc1cc(F)c(F)cc1F
InChIKey: BPYBIFFHCOQDPW-OJRHAOMCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 419.39, ALogP 2.13, HBA 3, HBD 2, PSA 75.43, QED 0.53
Compound (SMILES): Cc1ccccc1-c1nnc(SCC(=O)c2ccccc2F)o1
InChIKey: ZRNGVNKTHOGIBS-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.37, ALogP 4.16, HBA 5, HBD 0, PSA 55.99, QED 0.52
Compound (SMILES): N[C@H]1Cn2c(nc3ccccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: OUCFPSOEIIVRIL-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.31, ALogP 3.12, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: SLIQHNSLSSDALW-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 425.37, ALogP 2.42, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1
InChIKey: XZTIPEJXNTWQCR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.47, ALogP 4.64, HBA 7, HBD 0, PSA 66.24, QED 0.34
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(C)C
InChIKey: LJFJRWMOMVPQNG-CABCVRRESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.48, ALogP 2.86, HBA 3, HBD 1, PSA 66.64, QED 0.73
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(c4ccc(OC)nc4)CC3)C(C)(C)C2)cc1
InChIKey: ZMLLGYNPXKUHEX-ICTSCBFQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human serotonin transporter expressed in CHO cell membrane by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 555.76, ALogP 6.55, HBA 5, HBD 1, PSA 63.69, QED 0.34
Compound (SMILES): O=C(C=C1CCN(C(=O)c2ccccc2O)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: TVBOHVNCFNQWSW-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 487.58, ALogP 4.24, HBA 4, HBD 2, PSA 72.88, QED 0.53
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(c4ccccc4)(N4CCCNC4=O)CC3)C(C)(C)C2)cc1
InChIKey: PHQRACHZVVVZIB-VQFWCGETSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human serotonin transporter expressed in CHO cell membrane by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 546.76, ALogP 5.47, HBA 4, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): Cc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: HKMZTVMDWMICAE-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1
InChIKey: SWADTMSKMJUFBO-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to human muscarinic M5 receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 326.36, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5ccccc5)ccc4c23)C(=O)N1
InChIKey: LVKGEKFNCBTKTM-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 359.45, ALogP 4.66, HBA 4, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5ccncc5)ccc4c23)C(=O)N1
InChIKey: DIJIJDANNOSBAG-LLVKDONJSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 360.44, ALogP 4.06, HBA 5, HBD 2, PSA 66.91, QED 0.54
Compound (SMILES): C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UPEZCKBFRMILAV-JMZLNJERSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR11
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): CCCN(C(=O)c1ccccc1SC)[C@H]1CCNC1
InChIKey: BBNHSIZBHGYEBG-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 278.42, ALogP 2.62, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CSc1ccccc1C(=O)N(C1CCCC1)[C@H]1CCNC1
InChIKey: RQCXDPJNIVTCJD-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 304.46, ALogP 3.16, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5ccccc5F)ccc4c23)C(=O)N1
InChIKey: TXYQKEJLINYOCR-LLVKDONJSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 377.44, ALogP 4.8, HBA 4, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: DEIYFTQMQPDXOT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): Cc1ccncc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIKey: XXBIBHJGTXHGJL-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.47, ALogP 4.36, HBA 5, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): C[C@@H](N[C@@H]1CC[C@@H](C(=O)N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)C(C)(C)C1)c1ccc(F)cc1
InChIKey: GVAXSJYBNRKJRZ-USOMCTOXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG potassium channel expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.73, ALogP 5.85, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): CCCN(C(=O)c1ccccc1C(C)C)[C@H]1CCNC1
InChIKey: PJZPOQITFNSOGK-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 3.02, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1F
InChIKey: WWQRKWSQLQHSQZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 518.49, ALogP 5.17, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): CNCCN(c1ccccc1)c1ccc2[nH]ccc2c1
InChIKey: RIMYGAIUGCFOTN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.36, ALogP 3.53, HBA 2, HBD 2, PSA 31.06, QED 0.74
Compound (SMILES): COc1ccc2sc3c(c2c1)CCCNC3=O
InChIKey: BZQVWTDKMSTNBU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 247.32, ALogP 2.59, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): c1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNC2)cc1
InChIKey: NRIPPOKFEABEPU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 291.4, ALogP 3.54, HBA 2, HBD 2, PSA 31.06, QED 0.77
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cncnc2)c1)NC(=O)c1ccccc1
InChIKey: DBVBMQPLQKOZGO-FQEVSTJZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.43, ALogP 2.12, HBA 5, HBD 2, PSA 107.77, QED 0.61
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccn[nH]2)c1)NC(=O)c1ccccc1
InChIKey: JIJXQXULSIMBGL-IBGZPJMESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.42, ALogP 2.06, HBA 4, HBD 3, PSA 110.67, QED 0.55
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](CNCc1ccccc1)NC3=O
InChIKey: UMTQCLJEOZEKRG-CQSZACIVSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 367.47, ALogP 3.22, HBA 5, HBD 3, PSA 62.39, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)c1nc2ccccc2[nH]1
InChIKey: OEZKDFBBWQUWLW-SZJUTTIESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 539.64, ALogP 3.1, HBA 6, HBD 4, PSA 141.41, QED 0.27
Compound (SMILES): Cn1nc(N)c2c(-c3ccccc3)c(C#N)c(N)nc21
InChIKey: HOBVNLOUQLAQOI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.29, ALogP 1.67, HBA 6, HBD 2, PSA 106.54, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIKey: JEUQNCNSWGGZRH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 384.51, ALogP 2.57, HBA 4, HBD 3, PSA 91.22, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: KBPIPTVHZGVQAP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 328.39, ALogP 3.01, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCMCHWGSDARFIP-FVJNEYOWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1357.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCMCHWGSDARFIP-ULDPMOOISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1357.64
Compound (SMILES): CC(C)c1ccc(O)c(=O)c(O)c1
InChIKey: HVGNSPLLPQWYGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 BH10 reverse transcriptase RNase H activity expressed in Escherichia coli using [32P]-labeled template primer 31Trna/21P as substrate pretreated for 5 mins followed by substrate addition by polyacrylamide gel electrophoresis method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 180.2, ALogP 1.58, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc([C@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIKey: OXJGQTIVCHEXQS-HSZRJFAPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.51, ALogP 4.05, HBA 4, HBD 1, PSA 87.03, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: NGDWGFGKTHXWNQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 424.54, ALogP 4.91, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CN(C)C(=O)Oc1ccc2nnc3ccnn3c2c1
InChIKey: CBEHDZXCPSGRMU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 257.25, ALogP 1.34, HBA 6, HBD 0, PSA 72.62, QED 0.66
Compound (SMILES): Nc1ccc(Cl)cc1N
InChIKey: BXIXXXYDDJVHDL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 142.59, ALogP 1.5, HBA 2, HBD 2, PSA 52.04, QED 0.54
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)NO
InChIKey: ZWBFOQJCRGCPED-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 by fluorimetry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.47, ALogP 5.24, HBA 2, HBD 4, PSA 80.91, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1)NO
InChIKey: WOXWAGCBPDSRPN-SDNWHVSQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 by fluorimetry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 407.47, ALogP 5.35, HBA 2, HBD 4, PSA 80.91, QED 0.18
Compound (SMILES): Cc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: TWTIIHVYOGLKME-SILNSSARSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 342.33, ALogP 2.73, HBA 5, HBD 1, PSA 71.36, QED 0.67
Compound (SMILES): O=C1/C(=N\O)c2c(Br)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: QTELAWYFNQRZQY-HKWRFOASSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled enzyme assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 407.2, ALogP 3.18, HBA 5, HBD 1, PSA 71.36, QED 0.61
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2)cc1)C(=O)O
InChIKey: MHFJMHMWBKXGQA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 374.5, ALogP 5.27, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2C)cc1)C(=O)O
InChIKey: HPYUXOQIJPMIGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 388.53, ALogP 5.58, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CCCCOc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: KBPIAEVSGWRJLE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of lipopolysaccharide-stimulated PGE2 production after 24 hrs by enzyme immunoassay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.38, ALogP 3.74, HBA 5, HBD 0, PSA 69.15, QED 0.72
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(OC)c2)cc1)C(=O)O
InChIKey: UKCHEONEJZMTLM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 404.53, ALogP 5.28, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: KGEKKGLPXDUQNQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of spontaneous secretion/release/recognition of MIF from freshly isolated human PBMC by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.34, ALogP 2.71, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BEFAEFLFXOZVJY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR by fluorescence polarization based competition binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.29, ALogP 3.42, HBA 3, HBD 0, PSA 47.34, QED 0.77
Compound (SMILES): CC(Cn1ccnc1)NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: JHYBPHVVKVPUAR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 474.53, ALogP 4.04, HBA 5, HBD 2, PSA 67.12, QED 0.54
Compound (SMILES): COCCN(C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: FLZIWHXEHDCVMN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 396.51, ALogP 3.77, HBA 5, HBD 0, PSA 33.53, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C(=N)NCCNS(=O)(=O)c2cccc(C)c2)CC1
InChIKey: NAWQSVHSFGBZLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 431.56, ALogP 1.63, HBA 5, HBD 3, PSA 97.76, QED 0.35
Compound (SMILES): CN([C@@H]1CCc2c(c3ncccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: VGQBIBJVDNWZRI-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from thromboxane receptor in human platelet membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(c3ccncc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: UHMQYWPLWZKMOS-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from thromboxane receptor in human platelet membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cncnc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: GJFAJAHCWGSYHL-GYXROJBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.53, ALogP 3.47, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CSc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: MQFMYYCALRUDSV-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.46, ALogP 3.01, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCOc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: MJXRIUSTMWJDCG-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 16800 nM (pChEMBL 4.775000095367432)
Descriptors: MW 302.42, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(c1ccccc1C1CCCC1)N(CC1CCC1)[C@H]1CCNC1
InChIKey: YFOORSARAMYVQM-SFHVURJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 326.48, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1ccc([C@H](N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)C(F)F)cc1
InChIKey: ZSNMPXARMQLVQF-FGUUHEIUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor expressed in HEK293 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 581.75, ALogP 5.97, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): CC(C)c1ccccc1C(=O)N(C1CCC1)[C@H]1CCNC1
InChIKey: GLMKIAAMEYVAIS-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 286.42, ALogP 3.17, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cccnc2)c1)NC(=O)c1ccccc1
InChIKey: SICDLTCNPWGIKJ-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.44, ALogP 2.73, HBA 4, HBD 2, PSA 94.88, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2[nH]1
InChIKey: QIKVLLYGCWVAPN-JOSVBSQASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1091.33
Compound (SMILES): Cc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)o1
InChIKey: BPIZQAAUSWBFNS-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 449.52, ALogP 2.06, HBA 8, HBD 2, PSA 138.73, QED 0.53
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccc(O)cc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: RORJDCFUMCDAJV-PPHZAIPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.66, ALogP 3.79, HBA 7, HBD 4, PSA 124.96, QED 0.3
Compound (SMILES): CNC[C@@H]1C[C@@]1(Oc1cccc2ccccc12)c1cccs1.Cl
InChIKey: UOLFASMVWNZYMB-GIDGLZBFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 309.43, ALogP 4.41, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CN(C)CCc1sc2ccccc2c1Cc1ccc(F)cc1
InChIKey: AWYSEPZPTVMKBT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 in presence of NADPH generating system
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.44, ALogP 4.74, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): NC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: QQXCPIPMLCDOFK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 320.39, ALogP 2.73, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1CCCCC1
InChIKey: NEEISBJRSKJUGD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 388.51, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCCNC3)Oc3ccccc32)cc1
InChIKey: GRPWVPMQIZXAHG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 376.5, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@@H]2CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: YHEWTLLIVPRLRS-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)s1
InChIKey: VASQNGVVNSPKTK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.53, ALogP 4.18, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)o1
InChIKey: DZGPHYIVALBCKJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 5132 nM (pChEMBL 5.289999961853027)
Descriptors: MW 366.46, ALogP 3.71, HBA 4, HBD 1, PSA 54.71, QED 0.9
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1F
InChIKey: WDRJOPIFDXFXRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 394.49, ALogP 4.25, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CS(=O)(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LRMIBIGOYIYIOH-RLVOKJKJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells after 3 hrs by [35S]GTPgammaS binding assay
Measurement: ED50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.52, ALogP 1.3, HBA 7, HBD 2, PSA 96.3, QED 0.71
Compound (SMILES): Cc1cc(C)c(N)cc1C
InChIKey: BMIPMKQAAJKBKP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 135.21, ALogP 2.19, HBA 1, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1
InChIKey: QFMDFTQOJHFVNR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.26, ALogP 5.75, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): NC(=S)NNC(N)=S
InChIKey: KCOYHFNCTWXETP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 150.23, ALogP -1.43, HBA 2, HBD 4, PSA 76.1, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1Cl)c1ccc(F)cc1Cl
InChIKey: AUZDIOXDMKBXFK-VZNYXHRGSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 in fluorescence microplate assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 613.49, ALogP 5.38, HBA 4, HBD 4, PSA 98.66, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: KJPFZGOXSBMBCC-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 by fluorimetry
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.59, ALogP 6.95, HBA 2, HBD 4, PSA 86.7, QED 0.14
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(CC)c(OCCCOC)c1)C(C)C
InChIKey: ARBJTFAFEPWZAO-QDSKXPNFSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition of rat renin
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.69, ALogP 3.15, HBA 6, HBD 3, PSA 114.12, QED 0.29
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(Br)c(OCCCOC)c1)C(C)C
InChIKey: FLYYEPGUPIYISO-COPCDDAFSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition of rat renin
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 544.53, ALogP 3.35, HBA 6, HBD 3, PSA 114.12, QED 0.28
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1OC(F)F
InChIKey: JPWPZFYYVIFSAZ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 514.6, ALogP 5.79, HBA 7, HBD 2, PSA 90.88, QED 0.3
Compound (SMILES): CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCOCC4)ccc3c2)CC1
InChIKey: WPBLHQJDLOPHGT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 382.5, ALogP 3.56, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): CCCC[C@@H](Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: SPSCEYHKPUTWNP-JOCHJYFZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCCC[C@H](Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: SPSCEYHKPUTWNP-QFIPXVFZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: ASHJFOIBKHRPEA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 476.94, ALogP 6.94, HBA 4, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): COc1ccc(Cn2c(N3CCC(n4cc(C)cn4)CC3)nc3ccccc32)cc1
InChIKey: PUYPQZLPNDWKQC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.51, ALogP 4.44, HBA 6, HBD 0, PSA 48.11, QED 0.5
Compound (SMILES): C#CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIKey: BQPQSYLPPXUPAF-WIOPSUGQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 508.64, ALogP 1.91, HBA 6, HBD 3, PSA 103.67, QED 0.3
Compound (SMILES): CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIKey: OTTLWNIOFJDSBI-XUZZJYLKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 498.65, ALogP 2.29, HBA 6, HBD 3, PSA 103.67, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1
InChIKey: HYHNNPKOTNCPJU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.47, ALogP 6.54, HBA 2, HBD 3, PSA 69.81, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)cc2)cc1)NO
InChIKey: MGGQEULGVBEMAL-XCVCLJGOSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 255.27, ALogP 2.58, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: FFZCFFVAAPCHEU-BOXHHOBZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a by spectrophotometry
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 537.67, ALogP 2.21, HBA 6, HBD 4, PSA 145.45, QED 0.24
Compound (SMILES): O=C(O)C1CCC(c2ccccc2)C1
InChIKey: IWOLSKRVZNXDNU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21
Measurement: Ki = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 190.24, ALogP 2.65, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Nc1ccc2cc(NCCc3ccccc3)cc(Nc3ncccn3)c2n1
InChIKey: RWOSYWBJWNWJKX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.43, ALogP 4.01, HBA 6, HBD 3, PSA 88.75, QED 0.48
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1
InChIKey: JONFDFIXMPXTRH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta-induced ALK5 in human HepG2 cells by luciferase assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 313.36, ALogP 4.14, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4c(cnn4C)c3)c3ccccc3n2)n1
InChIKey: SBPSWNGBIYLPSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 4.63, HBA 6, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4ncsc4c3)c3ccccc3n2)n1
InChIKey: AOHITTBIQMSEHG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.45, ALogP 5.35, HBA 6, HBD 1, PSA 63.59, QED 0.46