lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(Cl)c(-c2c[nH]nn2)c1
InChIKey: OYJYETZIWLNKKL-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.06, ALogP 2.78, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Clc1cccc(-c2c[nH]nn2)c1Cl
InChIKey: OPIGATGRUCISOI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.06, ALogP 2.78, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: WMEKKDCKNSFPTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 577.6, ALogP 4.36, HBA 8, HBD 5, PSA 181.19, QED 0.14
Compound (SMILES): NS(=O)(=O)Oc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GUVOWOLMQRBTIT-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 479.58, ALogP 5.55, HBA 3, HBD 1, PSA 73.27, QED 0.32
Compound (SMILES): CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1
InChIKey: REAZZDPREXHWNV-HJUJCDCNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta C1B domain
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 592.73, ALogP 4.39, HBA 10, HBD 3, PSA 140.98, QED 0.39
Compound (SMILES): C[C@@H]1CC(C)(C)[C@@]23C[C@@H](C[C@@H](CCCCc4cccc(O)c4)O2)OC(=O)C[C@H](CO)OC(=O)C[C@@H]1O3
InChIKey: LPMWTDXPUOFZOV-NYQPXYKCSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta C1B domain
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 504.62, ALogP 4.04, HBA 8, HBD 2, PSA 111.52, QED 0.44
Compound (SMILES): C[C@H]1[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O[C@@H]1CCCCc1cccc(O)c1
InChIKey: SWKUTOXEFLDOID-PYCRRGESSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of [3H]PDBu binding to PKCgamma C1A domain
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 504.62, ALogP 4.04, HBA 8, HBD 2, PSA 111.52, QED 0.44
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Screen Assay: KINOMEscan (Ambit Biosciences, San Diego, Calif.), a high-throughput method for screening small molecular agents against a large panel of human kinases, was utilized for compound 2. The technology is a competition binding assay that profiled the selectivity of compound 2 against 350 kinases, each fused to a proprietary tag. The quantity of each kinase bound to an immobilized, active site-directed ligand was measured in the presence and absence of compound 2.
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)n[nH]1)c1ccccc1
InChIKey: ZNIQLYYOYYLSEW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 264.29, ALogP 2.72, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): COc1nc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: ZQYDYFCAHHBFKE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextrometorphan as substrate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): Cn1nc(-c2ccc3c(c2)OCO3)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: FEQRWFABERLIOV-UHFFFAOYSA-N
Target: Dihydrolipoyl dehydrogenase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHH9
Assay: Inhibition Assay: The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing Lpd (100 nM) and 100 mM sodium phosphate buffer (pH 7.0) was prepared. Another solution containing the substrate lipoamide (2 mM), 100 mM sodium phosphate buffer (pH 7.0), EDTA (4 mM), and NADH (200 uM) was also prepared. The detection reagent, DTNB was dissolved in DMSO and diluted to a concentration of 375 uM with a 100 mM sodium phosphate buffer (pH 7.0).4 uL/well of Lpd solution was dispensed into 1536-well clear bottom plates. Next, 50 nL of each test compounds (1 mM dissolved in DMSO) was added into each well. After one hour of incubation, 4 uL/well of lipoamide (LPA) solution was added, so that in each well, the concentrations of Lpd, LPA, and the test compound were 50 nM, 1 mM, and 6.25 uM, respectively.
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 313.27, ALogP -0.23, HBA 9, HBD 0, PSA 101.13, QED 0.61
Compound (SMILES): N=C1NC2C(/N=N/c3ccc(Br)cc3)C(=N)NN2c2[nH][nH]c(=N)c21
InChIKey: XFESENCNLKPNLM-FMQUCBEESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat ERK2 using Ets1 (1 to 138) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 389.22, ALogP 1.29, HBA 6, HBD 7, PSA 155.15, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc3sc4c5ccccc5ccc4n23)cc1
InChIKey: HLIMLOCFQJDVDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat ERK2 using Ets1 (1 to 138) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 331.4, ALogP 4.77, HBA 5, HBD 0, PSA 39.42, QED 0.47
Compound (SMILES): CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: SXMBKHYDZOCBMT-PPUGGXLSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 322.4, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QTZJLWFULMKGIZ-BDSZUSOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated for 90 mins by liquid scintillation spectrophotometry
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 671.79, ALogP -0.38, HBA 10, HBD 6, PSA 187.79, QED 0.12
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): Cc1cccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)nc(N3CCN(C)CC3)nc12
InChIKey: VNPLXDZLURAZHZ-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5cccc(Cl)c45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: NSFGGHWNWJTVMO-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccc(Cl)cc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: ZRYGSUWUNVQPFR-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5cc(Cl)ccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: UHIFMIXIMAHXIB-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5c(Cl)cccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: AQGHYUYFBXMRBC-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): Cc1cccc2c(C3=C(c4nc(N5CCN(C)CC5)nc5ccccc45)C(=O)NC3=O)c[nH]c12
InChIKey: FANQQVWXAKUWNI-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OWLWQUHZHTVSAN-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.52, ALogP 2.44, HBA 7, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): CC(C)n1cc(C2=C(c3nc(N4CCN(C)CC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: JHFLXYPDFJHPMX-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.57, ALogP 3.48, HBA 7, HBD 1, PSA 83.36, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=C(c2nc(N3CCN(C)CC3)nc3ccccc23)C(=O)NC1=O
InChIKey: UWFSHWFUBYEFAT-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): Cn1cc(C2=C(c3nc(N4CCNCC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: URLJNGHIJZMXTK-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by scintillation proximity assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 438.49, ALogP 2.1, HBA 7, HBD 2, PSA 92.15, QED 0.48
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: VYEDIUSUJGAGMG-WBVHZDCISA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL using 2-oleoylglycerol by competitive hydrolysis assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 343.42, ALogP 2.89, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2
InChIKey: OCKIPDMKGPYYJS-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 216.28, ALogP 1.48, HBA 3, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12
InChIKey: TXCYUSKWBHUVEP-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to human alpha7 nAchR
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 270.34, ALogP 1.39, HBA 3, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): COc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)oc12
InChIKey: GUUAJKBOCMZUJW-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus oocyte
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 376.46, ALogP 3.93, HBA 4, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)s1
InChIKey: PIEZNFVNSICXLK-FUHWJXTLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 341.48, ALogP 2.89, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): CN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1
InChIKey: GTMRUYCIJSNXGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAchR in human frontal cortex membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 280.38, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): c1cc2cc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)ccc2[nH]1
InChIKey: LUKNJAQKVPBDSC-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAchR expressed in Xenopus oocyte
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.4, ALogP 3.1, HBA 4, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1
InChIKey: SSRDSYXGYPJKRR-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes by voltage clamp electrophysiological method
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 320.85, ALogP 3.38, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YZXVMOOMKNHPNU-OPOFVLAOSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Inhibition of human KISS1R expressed in CHO cells assessed as inhibition of KISS1R-mediated cell growth after 4 days by cell counting kit-8 assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1316.49
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRKFAKKVJNTEAI-CFZMOFKZSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1317.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFZUZPTXXFNAJK-OBCLEYQXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Inhibition of human KISS1R expressed in CHO cells assessed as inhibition of KISS1R-mediated cell growth after 4 days by cell counting kit-8 assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1279.43
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRKFAKKVJNTEAI-ITZUCHLESA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1317.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFZUZPTXXFNAJK-WKBJBXILSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1279.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(N)=O
InChIKey: UNKNXDWBSNQELQ-LEOXJPRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from DOR in rat brain homogenates by liquid scintillation counting
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 511.62, ALogP 0.4, HBA 6, HBD 4, PSA 159.06, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: XIEQJBFSORDBIQ-VSDWSMLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cell membrane by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 509.61, ALogP 0.28, HBA 6, HBD 4, PSA 159.06, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)c1ccc(OCc2cccc(F)c2)nc1)C(C)(C)C
InChIKey: VOYBJCDMLJODRK-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in human HEK293 cells after 1 hr by scintillation counter
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.4, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1F
InChIKey: CPZGYCQRKVAJBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(F)c1
InChIKey: IOXCDNUKVBQRKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)cc1
InChIKey: NPAUEGMLUVJJFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: OKMBPDCVLICEHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 1.1, HBA 5, HBD 2, PSA 87.32, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1
InChIKey: DDXPRTGQPKUVPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.37, ALogP 1.1, HBA 5, HBD 2, PSA 87.32, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(Cl)cc1
InChIKey: WANOJUXINQJWKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 348.79, ALogP 1.44, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(Cl)c1
InChIKey: CMRWHXYMZPXJTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.79, ALogP 1.44, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1
InChIKey: RUVSRIAGPJOKFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 0.8, HBA 6, HBD 2, PSA 96.55, QED 0.83
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(Br)c1
InChIKey: NPBHHSSAUGKQQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.24, ALogP 1.55, HBA 5, HBD 2, PSA 87.32, QED 0.82
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(F)c1
InChIKey: ROOJZDCDUIGSPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.33, ALogP 1.07, HBA 5, HBD 2, PSA 87.32, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: RPNYSADTAYSTDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.36, ALogP 1.24, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(Cl)c1
InChIKey: SBBKINLPXCJMBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 366.78, ALogP 1.58, HBA 5, HBD 2, PSA 87.32, QED 0.86
Compound (SMILES): COc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: UNDRYPNXYPXVPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.36, ALogP 0.94, HBA 6, HBD 2, PSA 96.55, QED 0.82
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(Br)c1
InChIKey: VYALMGYTNFNPPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 411.23, ALogP 1.69, HBA 5, HBD 2, PSA 87.32, QED 0.8
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: FQCKWXYGQSRKDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.37, ALogP 0.71, HBA 7, HBD 2, PSA 113.62, QED 0.72
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: ZHUGIRWYGVFSFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.33, ALogP 0.83, HBA 7, HBD 2, PSA 130.46, QED 0.58
Compound (SMILES): Cn1c(CC(=O)Nc2ccccc2)nc(N2CCOCC2)cc1=O
InChIKey: UOVQMPIROGSARP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 0.8, HBA 6, HBD 1, PSA 76.46, QED 0.9
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)cc2)nc(N2CCOCC2)cc1=O
InChIKey: TUOUFUKPGBXBAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.36, ALogP 0.94, HBA 6, HBD 1, PSA 76.46, QED 0.89
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(F)c2)nc(N2CCOCC2)cc1=O
InChIKey: GJTBVVJONJTXEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.35, ALogP 1.08, HBA 6, HBD 1, PSA 76.46, QED 0.88
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(Br)c2)nc(N2CCOCC2)cc1=O
InChIKey: LCPAGUVIHXELDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.26, ALogP 1.7, HBA 6, HBD 1, PSA 76.46, QED 0.81
Compound (SMILES): COc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)n2C)ccc1F
InChIKey: BOTZGFPBBZKZFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.39, ALogP 0.95, HBA 7, HBD 1, PSA 85.69, QED 0.84
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(Cl)c2)nc(N2CCOCC2)cc1=O
InChIKey: GGNJJMKBSUZZTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 380.81, ALogP 1.59, HBA 6, HBD 1, PSA 76.46, QED 0.87
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2Cl)c2ccc(C(=O)O)cc21
InChIKey: PAVGMVFHWIYGKG-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human DPP2 using Lys-Ala-AMC as substrate by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.93, ALogP 3.35, HBA 7, HBD 2, PSA 106.38, QED 0.46
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ccccc12
InChIKey: CMPYJCKDXNDOGF-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 264.33, ALogP 2.67, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ncccc12
InChIKey: LADIDEKFWKOIAL-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ccncc12
InChIKey: WMHOCZAKJFCHBH-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): NCCNc1cc(-c2ccncc2)cc2cnccc12
InChIKey: CGIUQTLYFGDGTD-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 264.33, ALogP 2.67, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): NCCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: JHLONFVVTLRHIZ-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 266.31, ALogP 1.46, HBA 6, HBD 2, PSA 89.61, QED 0.74
Compound (SMILES): NCCOc1nc(-c2ccncc2)cc2cnccc12
InChIKey: DAGKXAWMGQZKFD-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 266.3, ALogP 2.03, HBA 5, HBD 1, PSA 73.92, QED 0.78
Compound (SMILES): C[C@H](N)CNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: YUJAAMQBNNAQRP-NSHDSACASA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 279.35, ALogP 2.45, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: WNDOFCPEDZYDPL-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 293.37, ALogP 2.84, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): NC(CNc1nc(-c2ccncc2)cc2cnccc12)Cc1ccccc1
InChIKey: UNULBQHMZBESJQ-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 355.45, ALogP 3.67, HBA 5, HBD 2, PSA 76.72, QED 0.55
Compound (SMILES): CN(CCN)c1nc(-c2ccncc2)cc2cnccc12
InChIKey: AJFLRCLZEMUXCH-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 279.35, ALogP 2.09, HBA 5, HBD 1, PSA 67.93, QED 0.79
Compound (SMILES): CNCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: GIVLJYSTNKNCGZ-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 279.35, ALogP 2.32, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): c1cc(-c2cc3cnccc3c(N3CCCNCC3)n2)ccn1
InChIKey: VLUGUCDUHZVABE-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 305.39, ALogP 2.49, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): NC1CCCN(c2nc(-c3ccncc3)cc3cnccc23)C1
InChIKey: KHGDEZDNICAMOO-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 305.39, ALogP 2.62, HBA 5, HBD 1, PSA 67.93, QED 0.79
Compound (SMILES): NCCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: QYTBMLLWBZLPMF-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 279.35, ALogP 2.45, HBA 5, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): OCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: ZZKAMKCYEYGTEB-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 266.3, ALogP 2.1, HBA 5, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): O=C1CN(c2nc(-c3ccncc3)cc3cnccc23)CCN1
InChIKey: VSSNHBWGDBKVPE-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 305.34, ALogP 1.63, HBA 5, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): CC(C)(N)CNc1nc(-c2cccnc2)cc2cnccc12
InChIKey: LVTMCZDGGRXWOX-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.37, ALogP 2.84, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccnc(N)c2)cc2cnccc12
InChIKey: WZFQFSZXBRORHS-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 308.39, ALogP 2.42, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CC(C)Nc1cc(-c2cc3cnccc3c(NCC(C)(C)N)n2)ccn1
InChIKey: RNYFYIRYVORHDX-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 350.47, ALogP 3.66, HBA 6, HBD 3, PSA 88.75, QED 0.63
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2F)cc2cnccc12
InChIKey: DVMQYKHCZLPSAP-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 311.36, ALogP 2.98, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2Cl)cc2cnccc12
InChIKey: LBRQDCWYCRVFAG-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 327.82, ALogP 3.49, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1cnccc1-c1cc2cnccc2c(NCC(C)(C)N)n1
InChIKey: NCMIECXUNJAKKP-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of recombinant human PKCeta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 307.4, ALogP 3.15, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Binding affinity to human recombinant DPP4 (39 to 766 residues) by surface plasmon resonance analysis
Measurement: Kd = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1n[nH]c3ccccc13)C2=O
InChIKey: HZMQZYRYZGLOKJ-NDENLUEZSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 by electrophoretic mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): Clc1cccc(-c2c[nH]nn2)c1
InChIKey: VLAULFMSWJFSFA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 179.61, ALogP 2.13, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2c[nH]nn2)c1
InChIKey: WTEOJKCYXGSBQC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 170.18, ALogP 1.34, HBA 3, HBD 1, PSA 65.36, QED 0.7
Compound (SMILES): FC(F)(F)c1cccc(-c2c[nH]nn2)c1
InChIKey: FVJUPJOHXUBGLQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.16, ALogP 2.49, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCc1cccc(-c2c[nH]nn2)c1
InChIKey: BGOGLZYZGDLNMB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.22, ALogP 2.03, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccc(-c2c[nH]nn2)c1
InChIKey: NZVNNAOFCPPGGI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.16, ALogP 1.38, HBA 4, HBD 1, PSA 84.71, QED 0.57
Compound (SMILES): Fc1cccc(-c2c[nH]nn2)c1
InChIKey: WNANQHRGHUEEFC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.15, ALogP 1.61, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): Clc1cc(-c2c[nH]nn2)ccn1
InChIKey: DUAFYICEECKVTE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 180.6, ALogP 1.52, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): Brc1cc(-c2c[nH]nn2)ccn1
InChIKey: HUZNAVHCKREIOB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.05, ALogP 1.63, HBA 3, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): Fc1cc(-c2c[nH]nn2)ccn1
InChIKey: COPWSNUMYYPDFZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 164.14, ALogP 1.01, HBA 3, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): FC(F)(F)c1cc(-c2c[nH]nn2)ccn1
InChIKey: NVPDAGXJAYJASB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.15, ALogP 1.89, HBA 3, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): Oc1ccccc1-c1c[nH]nn1
InChIKey: CMKIPUDSZBGVQI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 1.18, HBA 3, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): Nc1ccccc1-c1c[nH]nn1
InChIKey: JPJQVQXZTYHISZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.18, ALogP 1.05, HBA 3, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): Fc1ccccc1-c1c[nH]nn1
InChIKey: XQNLLPNGLMIYRT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.15, ALogP 1.61, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: DKBQZUJQVFVBMF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of N-terminal GST-tagged MEK1 after 5 mins by scintillation counter
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 562.48, ALogP 5.21, HBA 8, HBD 2, PSA 115.21, QED 0.29
Compound (SMILES): Oc1ccc(Cl)cc1-c1c[nH]nn1
InChIKey: NBDFMTBYKCBTSW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.61, ALogP 1.83, HBA 3, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1-c1c[nH]nn1
InChIKey: CEULKLHKLQOZEL-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.64, ALogP 2.43, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Clc1ccc(Cl)c(-c2c[nH]nn2)c1
InChIKey: OYJYETZIWLNKKL-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.06, ALogP 2.78, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Clc1cccc(-c2c[nH]nn2)c1Cl
InChIKey: OPIGATGRUCISOI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.06, ALogP 2.78, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1
InChIKey: REAZZDPREXHWNV-HJUJCDCNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of [3H]PDBu binding to PKCepsilon C1B domain
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 592.73, ALogP 4.39, HBA 10, HBD 3, PSA 140.98, QED 0.39
Compound (SMILES): C[C@@H]1CC(C)(C)[C@@]23C[C@@H](C[C@@H](CCCCc4cccc(O)c4)O2)OC(=O)C[C@H](CO)OC(=O)C[C@@H]1O3
InChIKey: LPMWTDXPUOFZOV-NYQPXYKCSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of [3H]PDBu binding to PKCepsilon C1B domain
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 504.62, ALogP 4.04, HBA 8, HBD 2, PSA 111.52, QED 0.44
Compound (SMILES): C[C@H]1[C@@H]2C[C@@]3(O[C@H](CCC3(C)C)CC(=O)O[C@@H](CO)CC(=O)O2)O[C@@H]1CCCCc1cccc(O)c1
InChIKey: SWKUTOXEFLDOID-PYCRRGESSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta C1B domain
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 504.62, ALogP 4.04, HBA 8, HBD 2, PSA 111.52, QED 0.44
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
InChIKey: VTWWRKFUHCSCEW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Kinase Screen Assay: KINOMEscan (Ambit Biosciences, San Diego, Calif.), a high-throughput method for screening small molecular agents against a large panel of human kinases, was utilized for compound 2. The technology is a competition binding assay that profiled the selectivity of compound 2 against 350 kinases, each fused to a proprietary tag. The quantity of each kinase bound to an immobilized, active site-directed ligand was measured in the presence and absence of compound 2.
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 608.69, ALogP 6.12, HBA 7, HBD 2, PSA 90.46, QED 0.25
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)n[nH]1)c1ccccc1
InChIKey: ZNIQLYYOYYLSEW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 264.29, ALogP 2.72, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): COc1nc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: ZQYDYFCAHHBFKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43