lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br[Se]c1ccccc1
InChIKey: LCEFEIBEOBPPSJ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 25 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 235.97
Compound (SMILES): O[Se]c1ccccc1
InChIKey: KUVIBICSCQYQOE-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 15 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 173.07
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)c(O)c2O
InChIKey: XKVNBCMGEUDKNP-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9DBJ1
Assay: Inhibition of (His)6-tagged recombinant mouse PGAM1 in presence of 3-PG substrate by fluorescence based enolase/ pyruvate kinase M/LDH coupled enzyme assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 463.39, ALogP 3.69, HBA 6, HBD 3, PSA 120.77, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIKey: OTIZXEVJWJRNLB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: AC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.6, ALogP 4.01, HBA 6, HBD 1, PSA 91.84, QED 0.43
Compound (SMILES): Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C
InChIKey: PRNXOFBDXNTIFG-FQEVSTJZSA-N
Target: Monocarboxylate transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60669
Assay: Binding affinity to MCT2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.51, ALogP 2.12, HBA 9, HBD 2, PSA 122.45, QED 0.55
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIKey: RZBCPMYJIARMGV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Competitive inhibition of human LDH1 in presence of NADH
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 649.63, ALogP 5.66, HBA 10, HBD 3, PSA 161.86, QED 0.16
Compound (SMILES): COC(=O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O
InChIKey: YPPFWRWCZNXINO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) by pyruvate competition assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 335.28, ALogP 4.35, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): N#Cc1c(N2CCC(c3ccccc3)CC2)ccn(CC2CC2)c1=O
InChIKey: RVRHQHDKALSKLY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.43, ALogP 3.51, HBA 4, HBD 0, PSA 49.03, QED 0.86
Compound (SMILES): CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
InChIKey: HYOGJHCDLQSAHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation at human mGlu2 receptor F643A mutant expressed in CHO-K1 cells assessed as potentiation of glutamate-induced effect incubated for 30 mins prior to [35S]GTPgamma addition measured after 30 mins by scintillation counting method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.89, ALogP 4.69, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(Br)cc12
InChIKey: NBQXIBXQMPJZBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.19, ALogP 4.2, HBA 4, HBD 0, PSA 48.03, QED 0.48
Compound (SMILES): CC(C)c1c(COC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)n(C)n(-c2ccccc2)c1=O
InChIKey: XLZZHELXKHSPBZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-treated for 1 hr before 10-acetyl-3,7-dihydroxyphenoxazin substrate addition in presence of porcine liver esterase by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 482.58, ALogP 5.38, HBA 6, HBD 0, PSA 70.3, QED 0.25
Compound (SMILES): Cl.c1ccc(N(Cc2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: YYZODXXLBSUZSX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 288.39, ALogP 3.82, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Clc1ccc(CN(C2CC2)C2CNC2)cc1Cl
InChIKey: AMGZVHXDDMROJU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 271.19, ALogP 2.93, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl.O=C(O)C(F)(F)F
InChIKey: AXOLLJKPTOLJBQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 321.25, ALogP 4.22, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)N(Cc1ccc(Cl)c(Cl)c1)CC1CNC1.Cl
InChIKey: GOHLFHFVKPDRNY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 287.23, ALogP 3.42, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1ccc(CN(C2CCCCC2)C2CNC2)cc1
InChIKey: HGXZDFUNUJFDRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 278.83, ALogP 3.45, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Fc1ccccc1N(Cc1ccc(Cl)cc1)C1CNC1
InChIKey: NSLNAFLIDKTSFM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 290.77, ALogP 3.46, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Clc1cccc(N(Cc2ccc3ccccc3c2)C2CNC2)c1
InChIKey: ZEIUBTWYEVLKJP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 322.84, ALogP 4.47, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Clc1ccccc1CN(CC1CNC1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZRNXFPVASWCYKR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 286.81, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BNEJMYFGXBQLFU-CIJOKURBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin II from delta opioid receptor in Wistar rat brain membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1027.24
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): CC(C)(C#N)c1ccc(N2C(=O)OCc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1
InChIKey: DPLMXAYKJZOTKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 470.53, ALogP 7.04, HBA 5, HBD 0, PSA 79.11, QED 0.28
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]hMIP-1alpha from CCR1 in human PBMC
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: HGVYGHNZFIZVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using 33P-ATP after 30 mins by Trilux scintillation counting
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3n2)cc1OC
InChIKey: HHLFERIUOTYKKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using 33P-ATP after 30 mins by Trilux scintillation counting
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 397.5, ALogP 4.89, HBA 6, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: IFGPRLKBEQJZAK-NGYBGAFCSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn (unknown origin) expressed in HEK293 cells assessed as decrease in phosphorylation by chemiluminescence assay
Measurement: IC50 = 38670 nM (pChEMBL 4.409999847412109)
Descriptors: MW 441.08, ALogP 3.85, HBA 4, HBD 3, PSA 90.47, QED 0.54
Compound (SMILES): CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: CWDLJPOSYGJLKO-FBCYGCLPSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn (unknown origin) expressed in HEK293 cells assessed as decrease in phosphorylation by chemiluminescence assay
Measurement: IC50 = 68540 nM (pChEMBL 4.159999847412109)
Descriptors: MW 455.11, ALogP 4.24, HBA 4, HBD 3, PSA 90.47, QED 0.51
Compound (SMILES): O=C(CCCCc1ccn(Cc2cccc(-c3ccccc3)c2)n1)NO
InChIKey: UDRKLVCIAKBNQW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 after 60 mins by fluorimetric assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(CCCCc1ccn(-c2ccccc2)n1)NO
InChIKey: SRBLEOJYOQUWOH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 259.31, ALogP 2.09, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(-n3ccc4ccccc43)cc2)n1)NO
InChIKey: VUALYNHSKFMOKH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 388.47, ALogP 4.09, HBA 5, HBD 2, PSA 72.08, QED 0.27
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(Nc3ccccc3)cc2)n1)NO
InChIKey: XXOUJCCBKBTDDB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 60 mins by fluorimetric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.45, ALogP 3.89, HBA 5, HBD 3, PSA 79.18, QED 0.31
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO
InChIKey: GIMAODGURWKHJY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)c2cc3cc(O)ccc3s2)cc1O
InChIKey: GQIHUCLIFWOITE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-betaHSD1 (unknown origin)
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 284.34, ALogP 3.85, HBA 4, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1cc2cc(O)ccc2s1
InChIKey: GGYHYBCBNXKDBY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant Clk1 (unknown origin) using GRSRSRSRSR peptide substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 288.3, ALogP 3.68, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1
InChIKey: WSBZFFNSBMBYQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.52, ALogP 5.76, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
InChIKey: CXXTWUWDVIYTID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 571.58, ALogP 5.24, HBA 8, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: RSRMZXDBGTYWNH-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 538.65, ALogP 0, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(C)=O)c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FDVZSKDDSYLYNX-YRIIQKNPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2a receptor expressed in CHO cells assessed as stimulation of cAMP formation after 24 hrs
Measurement: EC50 = 5.86 nM (pChEMBL 8.229999542236328)
Descriptors: MW 677.68, ALogP 1.22, HBA 15, HBD 6, PSA 258.98, QED 0.05
Compound (SMILES): c1ccc(CCC2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): c1ccc(CC[C@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): c1ccc(CC[C@@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
InChIKey: RXEIDFSWABFHSZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.39, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): COc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
InChIKey: DFDOLOVKMMATDA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 311.42, ALogP 3.53, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: RXEIDFSWABFHSZ-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 365.4, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: PSDFKKSPYSFZKR-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 297.4, ALogP 3.23, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: CVKXGRRJHJHUFY-LJQANCHMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by electrospray ionization
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 315.84, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: JDEDSYACCNIRFX-UHFFFAOYSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.36, ALogP 1.77, HBA 5, HBD 4, PSA 124.86, QED 0.57
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: VLHCBXFJXATDOK-NSHDSACASA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.45, ALogP 0.73, HBA 7, HBD 6, PSA 191.26, QED 0.28
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: NDBHIBYSTUVPRS-ZDUSSCGKSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-blue cell viability assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.25
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)NCCCC(=O)O)s3)cc2c(=O)[nH]1
InChIKey: LBARNPDPBYSBEF-UHFFFAOYSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.46, ALogP 1.66, HBA 6, HBD 5, PSA 153.96, QED 0.34
Compound (SMILES): CCC[C@H](NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O
InChIKey: VQICARSCVQQGJK-ZDUSSCGKSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of 200 nM folic acid by Celltiter-blue cell viability assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.49, ALogP 2.05, HBA 6, HBD 5, PSA 153.96, QED 0.36
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: TUSRERUKXUPBRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 428.37, ALogP 4.91, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)c1
InChIKey: QTWYHVZMLOYEJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 439.27, ALogP 4.65, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)c(F)c2)c1
InChIKey: NLRPQUKGZAIETL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 446.36, ALogP 5.05, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1
InChIKey: DLWLWMCCGRKQJV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-tagged PPARdelta ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 430.5, ALogP 5.12, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CCC(=O)O)c2)cc1
InChIKey: FPIGUABINNVQAW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 444.53, ALogP 5.51, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)O)c2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: NGPVBEGYGDKDJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at GAL4-tagged PPARgamma (unknown origin) expressed in COS7 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 446.5, ALogP 5.2, HBA 4, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: ZNUDIRQIKWXZKY-VIFPVBQESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.39, ALogP 0.5, HBA 5, HBD 3, PSA 120.08, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: SBOHKFPSDBFHCW-NSHDSACASA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 366.45, ALogP 1.28, HBA 5, HBD 3, PSA 120.08, QED 0.74
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: UTTDMGAEOAWZGU-LBPRGKRZSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 380.47, ALogP 1.53, HBA 5, HBD 3, PSA 120.08, QED 0.73
Compound (SMILES): CC(C)(C)CS(=O)(=O)N1CCC[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: NTPSGWBTLNGXPM-LBPRGKRZSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 394.5, ALogP 1.92, HBA 5, HBD 3, PSA 120.08, QED 0.73
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](NC(=O)Nc2cnc3[nH]ccc3n2)C1
InChIKey: MPRVKQCCPMDUCZ-STQMWFEESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 394.5, ALogP 1.78, HBA 5, HBD 3, PSA 120.08, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: VNDHJWSNDHLJRC-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.0822 nM (pChEMBL 10.09000015258789)
Descriptors: MW 372.45, ALogP 1.86, HBA 6, HBD 2, PSA 103.87, QED 0.72
Compound (SMILES): CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: WFOJKBCSVXKTOA-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 414.54, ALogP 2.88, HBA 6, HBD 2, PSA 103.87, QED 0.64
Compound (SMILES): CC(C)(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: MAZJNLNOQXQFPU-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CSF-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 428.56, ALogP 3.27, HBA 6, HBD 2, PSA 103.87, QED 0.65
Compound (SMILES): N#CCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: PLRGDPPEBDGPBL-ZDUSSCGKSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 397.46, ALogP 1.75, HBA 7, HBD 2, PSA 127.66, QED 0.67
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIKey: AEYKDHHKLLLVCG-HOTGVXAUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 428.56, ALogP 3.13, HBA 6, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2ncncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: GLYUNTYKVSBASO-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.1806 nM (pChEMBL 9.739999771118164)
Descriptors: MW 373.44, ALogP 1.25, HBA 7, HBD 2, PSA 116.76, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: VFFDONNNTMZBAM-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.01787 nM (pChEMBL 10.75)
Descriptors: MW 388.46, ALogP 0.83, HBA 8, HBD 3, PSA 142.78, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2[nH]c(=O)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: HPYIEWCWRQCQOL-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 389.44, ALogP 0.54, HBA 7, HBD 3, PSA 136.73, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CC[C@@H](O)C3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: SLZJYSDUTDXKHL-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: IC50 = 0.1804 nM (pChEMBL 9.739999771118164)
Descriptors: MW 458.55, ALogP 0.82, HBA 9, HBD 3, PSA 140.23, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCOCC3)ncc2-c2cnc3[nH]ccc3n2)C1
InChIKey: ONAPNRXZQWBOTL-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured after 1 hr in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 458.55, ALogP 1.09, HBA 9, HBD 2, PSA 129.23, QED 0.58
Compound (SMILES): CN1CCN(c2ncc(-c3cnc4[nH]ccc4n3)c(N[C@H]3CCCN(S(C)(=O)=O)C3)n2)CC1
InChIKey: JRWRRAPGXSPUQD-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition Assay: The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.
Measurement: Ki = 0.01055 nM (pChEMBL 10.979999542236328)
Descriptors: MW 471.59, ALogP 1, HBA 9, HBD 2, PSA 123.24, QED 0.56
Compound (SMILES): Cl[Se]c1ccccc1
InChIKey: WJCXADMLESSGRI-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 191.52
Compound (SMILES): Br[Se]c1ccccc1
InChIKey: LCEFEIBEOBPPSJ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 235.97
Compound (SMILES): O[Se]c1ccccc1
InChIKey: KUVIBICSCQYQOE-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluorescein probe and Fe (II) (Fe(NH4)2(SO4)2 salt by fluoride release assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 173.07
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)c(O)c2O
InChIKey: XKVNBCMGEUDKNP-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Binding affinity to human recombinant PGAM1 by tryptophan fluorescence detection based 3-PG competitive binding assay
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 463.39, ALogP 3.69, HBA 6, HBD 3, PSA 120.77, QED 0.4
Compound (SMILES): Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C
InChIKey: PRNXOFBDXNTIFG-FQEVSTJZSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of radioactive lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.51, ALogP 2.12, HBA 9, HBD 2, PSA 122.45, QED 0.55
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIKey: RZBCPMYJIARMGV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 649.63, ALogP 5.66, HBA 10, HBD 3, PSA 161.86, QED 0.16
Compound (SMILES): COC(=O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O
InChIKey: YPPFWRWCZNXINO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of intracellular LDHA activity in human DLD-1 cell lysate assessed as conversion of NADH from NAD+ by spectrofluorometry
Measurement: IC50 = 65110 nM (pChEMBL 4.190000057220459)
Descriptors: MW 335.28, ALogP 4.35, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): N#Cc1c(N2CCC(c3ccccc3)CC2)ccn(CC2CC2)c1=O
InChIKey: RVRHQHDKALSKLY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 333.43, ALogP 3.51, HBA 4, HBD 0, PSA 49.03, QED 0.86
Compound (SMILES): CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O
InChIKey: HYOGJHCDLQSAHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation at wild type human mGlu2 receptor L732A mutant expressed in CHO-K1 cells assessed as potentiation of glutamate-induced effect preincubated for 30 mins prior to glutamate challenge measured after 30 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 344.89, ALogP 4.69, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): Cl.c1ccc(N(Cc2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: YYZODXXLBSUZSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 288.39, ALogP 3.82, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Clc1ccc(CN(C2CC2)C2CNC2)cc1Cl
InChIKey: AMGZVHXDDMROJU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 271.19, ALogP 2.93, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl.O=C(O)C(F)(F)F
InChIKey: AXOLLJKPTOLJBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.25, ALogP 4.22, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)N(Cc1ccc(Cl)c(Cl)c1)CC1CNC1.Cl
InChIKey: GOHLFHFVKPDRNY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 287.23, ALogP 3.42, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1ccc(CN(C2CCCCC2)C2CNC2)cc1
InChIKey: HGXZDFUNUJFDRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 278.83, ALogP 3.45, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Fc1ccccc1N(Cc1ccc(Cl)cc1)C1CNC1
InChIKey: NSLNAFLIDKTSFM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 290.77, ALogP 3.46, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Clc1cccc(N(Cc2ccc3ccccc3c2)C2CNC2)c1
InChIKey: ZEIUBTWYEVLKJP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 322.84, ALogP 4.47, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Clc1ccccc1CN(CC1CNC1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZRNXFPVASWCYKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 286.81, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BNEJMYFGXBQLFU-CIJOKURBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1027.24
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: XYDNMOZJKOGZLS-NSHDSACASA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 1.88, HBA 9, HBD 0, PSA 91.61, QED 0.5
Compound (SMILES): CC(C)(C#N)c1ccc(N2C(=O)OCc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1
InChIKey: DPLMXAYKJZOTKO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of flag tagged- ATM (unknown origin) expressed in Escherichia coli BL21 incubated for 20 mins in presence of ATP
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 470.53, ALogP 7.04, HBA 5, HBD 0, PSA 79.11, QED 0.28
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Displacement of [125I]hMIP-1alpha from mouse CCR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: HGVYGHNZFIZVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin) using 1 uM ATP by biochemical assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: IFGPRLKBEQJZAK-NGYBGAFCSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of Bmx (unknown origin) expressed in HEK293 cells assessed as decrease in phosphorylation by chemiluminescence assay
Measurement: IC50 = 38570 nM (pChEMBL 4.409999847412109)
Descriptors: MW 441.08, ALogP 3.85, HBA 4, HBD 3, PSA 90.47, QED 0.54
Compound (SMILES): CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: CWDLJPOSYGJLKO-FBCYGCLPSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of Bmx (unknown origin) expressed in HEK293 cells assessed as decrease in phosphorylation by chemiluminescence assay
Measurement: IC50 = 42290 nM (pChEMBL 4.369999885559082)
Descriptors: MW 455.11, ALogP 4.24, HBA 4, HBD 3, PSA 90.47, QED 0.51
Compound (SMILES): O=C(CCCCc1ccn(Cc2cccc(-c3ccccc3)c2)n1)NO
InChIKey: UDRKLVCIAKBNQW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(CCCCc1ccn(-c2ccccc2)n1)NO
InChIKey: SRBLEOJYOQUWOH-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 after 60 mins by fluorimetric assay
Measurement: IC50 = 55800 nM (pChEMBL 4.25)
Descriptors: MW 259.31, ALogP 2.09, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(-n3ccc4ccccc43)cc2)n1)NO
InChIKey: VUALYNHSKFMOKH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 60 mins by fluorimetric assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.47, ALogP 4.09, HBA 5, HBD 2, PSA 72.08, QED 0.27
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(Nc3ccccc3)cc2)n1)NO
InChIKey: XXOUJCCBKBTDDB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 364.45, ALogP 3.89, HBA 5, HBD 3, PSA 79.18, QED 0.31
Compound (SMILES): O=C(CCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO
InChIKey: GIMAODGURWKHJY-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 after 60 mins by fluorimetric assay
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 349.43, ALogP 3.82, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1
InChIKey: WSBZFFNSBMBYQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.52, ALogP 5.76, HBA 6, HBD 2, PSA 81.07, QED 0.42
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
InChIKey: CXXTWUWDVIYTID-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 571.58, ALogP 5.24, HBA 8, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(C)=O)c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: FDVZSKDDSYLYNX-YRIIQKNPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor expressed in HEK293 cells assessed as radioligand Kd compound preincubated for 30 mins
Measurement: Kd = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 677.68, ALogP 1.22, HBA 15, HBD 6, PSA 258.98, QED 0.05
Compound (SMILES): c1ccc(CCC2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine D1 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): c1ccc(CC[C@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine D1 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): c1ccc(CC[C@@H]2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1
InChIKey: JVQBISWUXRKBAJ-QGZVFWFLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by electrospray ionization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.42, ALogP 3.4, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
InChIKey: RXEIDFSWABFHSZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 365.39, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): COc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
InChIKey: DFDOLOVKMMATDA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 311.42, ALogP 3.53, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): FC(F)(F)Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1
InChIKey: RXEIDFSWABFHSZ-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.4, ALogP 4.42, HBA 3, HBD 0, PSA 21.7, QED 0.76