lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CO)n1
InChIKey: GQQMDOGXIJRPDK-ZDUSSCGKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 535.47, ALogP 2.85, HBA 9, HBD 1, PSA 100.27, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccs3)n2)cc1
InChIKey: CYEICHRLZMRJEV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 10.44 nM (pChEMBL 7.980000019073486)
Descriptors: MW 300.34, ALogP 2.17, HBA 6, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): O=C(Nc1cncc(-c2cc(F)ccc2F)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: KKUQFANVMIQQGN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 394.38, ALogP 4.02, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3C4CCC=CC4=CC(=O)[C@H]3[C@@H]1CCC2=O
InChIKey: AMNWQOATBFQMRP-MXDZRLJMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 33036.95 nM (pChEMBL 4.480000019073486)
Descriptors: MW 270.37, ALogP 3.47, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2cccc(C)c2)s1
InChIKey: PVGFMVBGARLWEV-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 377.52, ALogP 3.81, HBA 8, HBD 1, PSA 80.66, QED 0.52
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O
InChIKey: JURNEMRVBJCVFJ-GITOHLORSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of full length recombinant human ADAMTS-4
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 2279.53
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCCCCCCN(C)Cc1cccc(O)c1
InChIKey: VZRUYRPWHHFPLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 31570 nM (pChEMBL 4.5)
Descriptors: MW 506.73, ALogP 7.98, HBA 5, HBD 1, PSA 54.7, QED 0.13
Compound (SMILES): CNc1cc(Oc2cccc(NC(=O)C(C)(C)CCl)c2)ncn1
InChIKey: MCCRYXNDYLEZBK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 334.81, ALogP 3.51, HBA 5, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@H](Cc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: GOFPYVGJAASCMJ-ZOIKUAMBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.54, ALogP 5.56, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1C(F)(F)F
InChIKey: UZNNTWFFBUOZBK-ODQASSKESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 193.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 619.42, ALogP 8.76, HBA 6, HBD 1, PSA 94.15, QED 0.14
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(Br)cc2)nc2cnccc12)C(N)=O
InChIKey: TUIQFWXPCKXSPO-OAHLLOKOSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.28, ALogP 3.61, HBA 5, HBD 2, PSA 104.69, QED 0.67
Compound (SMILES): Cc1c(O)c(O)c(C=O)c2c1[C@@H](c1ccc(C(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)cc1)CC2
InChIKey: GKIITQVEWBKPNB-FSZJLEBNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 680.97, ALogP 10.86, HBA 5, HBD 2, PSA 83.83, QED 0.12
Compound (SMILES): NC(=O)/N=C(\N)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: SHKPGJRESYIJJU-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 1114 nM (pChEMBL 5.949999809265137)
Descriptors: MW 403.27, ALogP 3.33, HBA 3, HBD 3, PSA 111.32, QED 0.46
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCCN(C(C)=O)CC1
InChIKey: FRTIVBPEXUAPPD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 595.79, ALogP 3.2, HBA 9, HBD 2, PSA 133.99, QED 0.24
Compound (SMILES): O=C(c1nn(-c2ccc(F)c(Cl)c2)c2c1COCC2)N1CCN2CCC1CC2
InChIKey: JSMXHYSLBJFEKN-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of Glucosylceramide synthase (unknown origin) using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by UDP-Glo luminometer analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.87, ALogP 2.66, HBA 5, HBD 0, PSA 50.6, QED 0.77
Compound (SMILES): Cc1noc(-c2ccc(CCN3CC[C@@H](Nc4nc5ccccc5n4Cc4ccc(C#N)cc4)C3)cc2)n1
InChIKey: RTUIARCMHNTYKN-AREMUKBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 503.61, ALogP 5.04, HBA 8, HBD 1, PSA 95.8, QED 0.32
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2)c(-n2cccc2)c1C)C(C)(C)C
InChIKey: VJBJOKAACNOBBV-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.92, ALogP 3.94, HBA 6, HBD 1, PSA 78.15, QED 0.62
Compound (SMILES): O=C1NCCc2nn(-c3ccnc(Cc4cc(F)cc(C(F)(F)F)c4)c3)cc21
InChIKey: ASJYNMXWYBRRPH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.34, ALogP 3.3, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): O=C1CCc2cc(NC(=O)c3scnc3-c3ccccc3F)ccc2N1
InChIKey: DESVQADCPXYUHA-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of full length human ALDH1A3 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 367.41, ALogP 4.09, HBA 4, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCc1ccccc1)C1CCCCC1
InChIKey: PANCOFAQARSQHI-ZEQRLZLVSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.64, ALogP 5.5, HBA 4, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5CCN(C)C)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: OAQUOYUTTVTTQF-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 6 hrs by MSD assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 583.14, ALogP 5.62, HBA 7, HBD 1, PSA 87.87, QED 0.25
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)cc(F)c4n3)o2)cc1
InChIKey: ITCJZZINPXVJGC-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 52130 nM (pChEMBL 4.28000020980835)
Descriptors: MW 407.42, ALogP 6.48, HBA 3, HBD 1, PSA 63.33, QED 0.4
Compound (SMILES): O=C(NC1CCOCC1)c1cnc2ccc(NCc3cccc(F)c3)nn12
InChIKey: CLTAENTXYMAYPT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRAK (unknown origin) incubated for 30 mins by caliper mobility shift assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 369.4, ALogP 2.39, HBA 6, HBD 2, PSA 80.55, QED 0.72
Compound (SMILES): CNC(=O)c1ccc2c(c1)n(CCCN(C)C1CCCCC1)c(=O)c1ccnn12
InChIKey: XJSHORHIXIXBJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.51, ALogP 2.66, HBA 6, HBD 1, PSA 71.64, QED 0.7
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc(S(=O)(=O)Cc3ccccc3)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: ZQWWHTMQFNJREE-ISLYRVAYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 483.59, ALogP 5.84, HBA 4, HBD 1, PSA 76.37, QED 0.34
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCN(C)CC2)O3)cc1
InChIKey: XCCVQQVLLHLAAH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 1632 nM (pChEMBL 5.789999961853027)
Descriptors: MW 486.68, ALogP 4.63, HBA 5, HBD 1, PSA 70.08, QED 0.62
Compound (SMILES): COc1ccccc1-n1cc(C#N)c2ncnc(N3CCN(CCc4ccccc4)CC3)c21
InChIKey: CKMLTZJGBKJKHM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.54, ALogP 3.67, HBA 7, HBD 0, PSA 70.21, QED 0.46
Compound (SMILES): O=c1c2ccccc2sn1CC1CCCCC1
InChIKey: AFDKKYMUTOBLNC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.36, ALogP 3.64, HBA 3, HBD 0, PSA 22, QED 0.79
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC(=O)[C@]45O[C@H]4CCC[C@]35C)C1CCC2=O
InChIKey: ZNRBHIIJKRBGQS-KUGTWDHWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 11508 nM (pChEMBL 4.940000057220459)
Descriptors: MW 302.41, ALogP 3.3, HBA 3, HBD 0, PSA 46.67, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
InChIKey: JEKYQYMCOPGPHC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.89, ALogP 2.65, HBA 5, HBD 1, PSA 75.43, QED 0.72
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccccc3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: PCJFFLKPDFFAEY-GDCSGTLQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 594.73, ALogP 5.48, HBA 6, HBD 2, PSA 66.07, QED 0.3
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(Cn2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3cccs3)n2)cc1
InChIKey: AFLXDPBMGLDBHW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) by HTFR assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 602.5, ALogP 8.57, HBA 7, HBD 1, PSA 90.38, QED 0.18
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccn7nccc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: CHLHMGGBVMLLOD-KOBKJTCASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.99, ALogP 3.05, HBA 9, HBD 2, PSA 113.91, QED 0.41
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1cc(CC(=O)OC)ccc1OC
InChIKey: VCVDUUJNDGWZQD-INIZCTEOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.5, ALogP 2.26, HBA 8, HBD 3, PSA 119.59, QED 0.52
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)c(Br)cc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: UPIPYHXXEKEQBW-ZLUQDIKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) assessed as inhibition constant incubated for 180 mins by competitive radioligand binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 461.36, ALogP 2.78, HBA 6, HBD 1, PSA 62.24, QED 0.51
Compound (SMILES): COc1cc(-c2nc3c(=O)[nH]c(N)nc3n2-c2ccccc2)cc(OC)c1OC
InChIKey: KQGBOKCYMITVAF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 49390 nM (pChEMBL 4.309999942779541)
Descriptors: MW 393.4, ALogP 2.38, HBA 8, HBD 2, PSA 117.28, QED 0.53
Compound (SMILES): C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccccc21
InChIKey: JBBAPLLCPKVUSU-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 349.39, ALogP 2.56, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)c6ccc(Br)cc6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: RQNVNOSBCYEAQT-BDFBTMKGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 671.67, ALogP 8.85, HBA 5, HBD 0, PSA 69.67, QED 0.24
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)[C@@H]2CCC[C@H](C(=O)N3C[C@@H](C(=O)NCCc4ccc(F)cc4)[C@H](C(=O)NCCc4ccc(F)cc4)C3)C2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: HOZYNGGOESDYOH-WFSLEWQFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 939.06, ALogP 4.93, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(C(C)(C)C)cc5)CC4)c3)n2)cn1
InChIKey: HQTQXRVUVNCUOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.66, ALogP 6.7, HBA 6, HBD 0, PSA 64.28, QED 0.28
Compound (SMILES): N#Cc1cn(-c2ccccc2)c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12
InChIKey: BWQDVZLEAJDKCR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.49, ALogP 3.34, HBA 8, HBD 0, PSA 79.44, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(-c3cnn(C)c3)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ZDZWQTFXFLWLKT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 605.75, ALogP 5.32, HBA 10, HBD 2, PSA 105.37, QED 0.2
Compound (SMILES): N#Cc1cn(C2CC2)c2c(N3CCN(CCc4c[nH]c5ccccc45)CC3)ncnc12
InChIKey: PHGFMAYCTYWBIS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 411.51, ALogP 3.48, HBA 6, HBD 1, PSA 76.77, QED 0.54
Compound (SMILES): NC(=O)CCC(N)COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UXJYLDHTEWLETG-WGPHNUAWSA-N
Target: Glutamine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P00962
Assay: Binding affinity to Escherichia coli K12 glutaminyl-tRNA synthetase assessed as inhibition constant
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 461.37, ALogP -2.25, HBA 13, HBD 6, PSA 244.18, QED 0.21
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIKey: WUNZYZWWEBYSRT-LBPRGKRZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 619, ALogP 2.45, HBA 10, HBD 3, PSA 151.61, QED 0.28
Compound (SMILES): O=c1[nH]cc(-c2cccc(F)c2F)c2nccn12
InChIKey: LITCCKOATSOMGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells using histone H1 as substrate in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 247.2, ALogP 1.97, HBA 3, HBD 1, PSA 50.16, QED 0.71
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(C)=O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: MSEBMVMQTTVFOL-SAQIBKBSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 530.71, ALogP 6.79, HBA 5, HBD 0, PSA 69.67, QED 0.3
Compound (SMILES): COc1ccccc1-n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4(C)C)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: KEQAEPQFWOQEKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 565.68, ALogP 4.67, HBA 10, HBD 2, PSA 110.33, QED 0.31
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccc(S(N)(=O)=O)cc3)C(c3ccc(OC)cc3)C2)cc1
InChIKey: ZTZZFLHUQWXMPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 465.53, ALogP 3.34, HBA 6, HBD 1, PSA 111.29, QED 0.6
Compound (SMILES): CC(C)N1CCC(NS(=O)(=O)CCNC(=O)c2ccc(Cl)s2)CC1
InChIKey: XIOBNAKYNXSFFO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) assessed as inhibition constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.96, ALogP 1.92, HBA 5, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): Bc1ccc(C(NC(=O)c2cc(-c3ccccc3Cl)n(-c3ccc(S(N)(=O)=O)cc3)n2)P(=O)(OCC)OCC)cc1
InChIKey: QMWSETPBZDQWLF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 614.86
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCN(c7ccccc7OC)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: YOZZDAVFZAIGGI-DBNCYVEASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 706.92, ALogP 8.2, HBA 7, HBD 0, PSA 85.38, QED 0.23
Compound (SMILES): O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(F)cc1
InChIKey: GMAMARFOVHWYLV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 565.67, ALogP 5.21, HBA 8, HBD 1, PSA 98.13, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@H](C(N)=O)CSS2
InChIKey: NGOXUVVQCMABFO-YVJOSFEESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1042.3
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)N(C)C
InChIKey: NHUYRIDWSHPVGA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 437.95, ALogP 3.89, HBA 4, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): CCCC(C)c1c(CC)nn2c(-c3cc(OC)c(OC)cc3Cl)nc(C)nc12
InChIKey: FPQGLEQONXIJCH-UHFFFAOYSA-N
Target: Corticoliberin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01143
Assay: Binding affinity to rat CRF receptor assessed as inhibition constant
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 402.93, ALogP 5.24, HBA 6, HBD 0, PSA 61.54, QED 0.54
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCCC3)c2n1
InChIKey: YRRMMLIQTVCYBS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.45, ALogP 1.76, HBA 7, HBD 2, PSA 102.06, QED 0.67
Compound (SMILES): CC(C)C(CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN4CCN(C)CC4)ccc3c2=O)CC1)c1ccccc1
InChIKey: CUPKQBDIZQYWNP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 602.78, ALogP 3.16, HBA 8, HBD 2, PSA 111.01, QED 0.37
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cncc(O)c3)cc12)c1ccccc1
InChIKey: INAQUFUHHQJFNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 7237 nM (pChEMBL 5.139999866485596)
Descriptors: MW 330.35, ALogP 3.58, HBA 4, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): Cc1ccc2cccnc2c1S(=O)(=O)Nc1ccccc1C#Cc1ccc(C(=O)O)cc1
InChIKey: IDVMKOBLDPLMIC-UHFFFAOYSA-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 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 = 100 nM (pChEMBL 7)
Descriptors: MW 442.5, ALogP 4.44, HBA 4, HBD 2, PSA 96.36, QED 0.46
Compound (SMILES): COc1ccc(/C=C/[C@@H](C[C@@H](O)CCc2ccc(OC)c(OC)c2)OC)cc1OC
InChIKey: VAODXGIORNCIPW-DVFNVHRYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human Hep3B cells assessed as inhibition of IL-6 stimulated STAT3 expression by luciferase reporter assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 416.51, ALogP 4.13, HBA 6, HBD 1, PSA 66.38, QED 0.56
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2cc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIKey: IQJPWAAWPFBLPZ-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) incubated for 120 mins by mobility shift assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 384.44, ALogP 3.19, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): COC[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1NN
InChIKey: ZZPUNGNICWACST-KIQLNDKJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 330.47, ALogP 2.95, HBA 4, HBD 3, PSA 67.51, QED 0.59
Compound (SMILES): CCn1c(=O)c2ccnn2c2cc(NC(C)=O)c(C(=O)NCc3cncnc3)cc21
InChIKey: OVENXINRYODYBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.42, ALogP 1.35, HBA 8, HBD 2, PSA 123.28, QED 0.52
Compound (SMILES): CCCCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: HWFVQCGWTKCFKC-KVAKACLVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 419.76 nM (pChEMBL 6.380000114440918)
Descriptors: MW 358.52, ALogP 4.88, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
InChIKey: BBERMORUHHQBRF-RDJZCZTQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant by Cheng-Prusoff equation analysis
Measurement: Kd = 98860 nM (pChEMBL 4)
Descriptors: MW 401.42, ALogP -0.79, HBA 6, HBD 5, PSA 153.28, QED 0.33
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CBr
InChIKey: RNWHINRNRZWFAW-KUJXMBTLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 41975.9 nM (pChEMBL 4.380000114440918)
Descriptors: MW 423.35, ALogP 4, HBA 4, HBD 0, PSA 60.44, QED 0.5
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N(CCC)CCC)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: SRUFNGMLXUECHB-BDFBTMKGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 615.86, ALogP 8.49, HBA 5, HBD 0, PSA 72.91, QED 0.21
Compound (SMILES): O=c1cc(Cn2cc(COc3ccc([N+](=O)[O-])cc3)nn2)occ1O
InChIKey: FLUTVMUHDKOGNI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.28, ALogP 1.47, HBA 9, HBD 1, PSA 133.52, QED 0.52
Compound (SMILES): Cc1nn(C)c2ccc(NC(=O)NCCCn3cncc3C)cc12
InChIKey: KPTZHYZXLMOJPP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 326.4, ALogP 2.6, HBA 5, HBD 2, PSA 76.77, QED 0.71
Compound (SMILES): Cc1ccc(C(C)(C)CC#N)c(Cl)c1
InChIKey: WOAXMDCQROJZGH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Modulation of rat alpha6beta3gamma2 GABA A receptor expressed in Xenopus oocytes assessed as reduction in desensitization at -80 mV holding potential by two-electrode voltage-clamp assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 207.7, ALogP 3.84, HBA 1, HBD 0, PSA 23.79, QED 0.72
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccc(OC)c(OCC(=O)OC)c1
InChIKey: UXLUCWIKVPBEJH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 211.9 nM (pChEMBL 6.670000076293945)
Descriptors: MW 620.75, ALogP 3.68, HBA 11, HBD 1, PSA 134.27, QED 0.17
Compound (SMILES): CN1CCC2(CC1)c1ccccc1N(Cc1ccc(C(=O)NO)cc1)C2c1ccc(Cl)cc1
InChIKey: YJDINAAEZXWQRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 461.99, ALogP 5.18, HBA 4, HBD 2, PSA 55.81, QED 0.41
Compound (SMILES): COc1ccc(Cn2nc(-c3ccc(F)cc3)cc2-c2ccc(/C=N/NC(=N)N)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: NUFKHMMXYQCPTG-GZPZNDDGSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78348
Assay: Inhibition of human ASIC1a in HEK293 cells assessed as inward proton-gated current at pH 6.0 incubated with compound followed by PcTx1 addition by patch-clamp electrophysiology
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.5, ALogP 4.23, HBA 5, HBD 3, PSA 101.31, QED 0.23
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3ccccc3c2)CC1
InChIKey: PHLUYNGCRCAAOS-WKILWMFISA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 312.41, ALogP 3.29, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): O=C(NCc1ccncc1)c1cc(Nc2cccc(OC[C@@H]3CCCN3)n2)ncn1
InChIKey: XSURQNSXZKDJIV-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.46, ALogP 2.07, HBA 8, HBD 3, PSA 113.95, QED 0.52
Compound (SMILES): CN1CCN(C(=S)SCSC(=S)N2CCNCC2)CC1
InChIKey: PNBFXAVRUODYQC-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 67320 nM (pChEMBL 4.170000076293945)
Descriptors: MW 350.6, ALogP 1.13, HBA 6, HBD 1, PSA 21.75, QED 0.58
Compound (SMILES): O=C(Nc1cnccn1)c1nnc(Sc2c(Cl)cncc2Cl)s1
InChIKey: RDJFHTLZSZHENW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 385.26, ALogP 3.43, HBA 8, HBD 1, PSA 93.55, QED 0.74
Compound (SMILES): CN1Cc2ccc(Nc3ncc4c(=O)n(C5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2C1
InChIKey: OLLXANSJPNHXRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 497.6, ALogP 4.17, HBA 9, HBD 2, PSA 101.1, QED 0.4
Compound (SMILES): Cc1cc([N+](=O)[O-])c(C)cc1CSC(=N)NC(=N)N
InChIKey: ZBMBHZVIUQCTLJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR in presence of NADPH
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 281.34, ALogP 1.86, HBA 5, HBD 4, PSA 128.89, QED 0.29
Compound (SMILES): NNc1nc(NN)nc(N2C(=O)CSC2=O)n1
InChIKey: IUZCCSFUUPVABE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using H-Gly-Pro-AMC as substrate incubated for 10 mins by microplate reader analysis
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.25, ALogP -1.36, HBA 10, HBD 4, PSA 152.15, QED 0.38
Compound (SMILES): CCC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4cc[nH]c4c3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: DHLPFNUQGIEEHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 579.5, ALogP 5.32, HBA 8, HBD 4, PSA 110.44, QED 0.22
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(c2)B(O)OC3)n1
InChIKey: XLZSJJOKIGHAHP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human wild type ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.77
Compound (SMILES): O=C1N(c2ccc(OC(F)(F)F)cc2)CCC12CCN(S(=O)(=O)c1ccccc1Cl)CC2
InChIKey: BNJPPDSHPNSOGD-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human HSL
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 488.92, ALogP 4.45, HBA 4, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(Cl)cc(CNCCO)cn2n1
InChIKey: OXAGCXMTQTZVJR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 392.89, ALogP 4.11, HBA 5, HBD 2, PSA 62.45, QED 0.48
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCCCN1CCCCC1
InChIKey: BYPQEUFUCCZAJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK cell membrane incubated for 120 mins by microplate beta scintillation counting analysis
Measurement: Ki = 4299 nM (pChEMBL 5.369999885559082)
Descriptors: MW 345.51, ALogP 3.51, HBA 4, HBD 0, PSA 35.91, QED 0.77
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCCCN)OC(=O)CCCCCCCCCCC
InChIKey: VHHPYTNCJSLVFI-ROJLCIKYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 644.02, ALogP 7.59, HBA 8, HBD 3, PSA 133.74, QED 0.05
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)c(C)c2)cn1
InChIKey: DBETYCCNDHCTNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 346.39, ALogP 3.58, HBA 7, HBD 1, PSA 77.75, QED 0.61
Compound (SMILES): CCNC(=S)N1N=C(c2ccccc2)CC1c1ccc(F)cc1
InChIKey: XUDIUPYCNUIVEO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A by spectrofluorimetric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 327.43, ALogP 3.87, HBA 2, HBD 1, PSA 27.63, QED 0.87
Compound (SMILES): CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(N[C@@H](Cc1ccccc1)C(=O)OC(C)C)OCOCCn1cnc2c(N)nc(F)nc21
InChIKey: CPLQTJONVAEGAF-UIOOFZCWSA-N
Target: Alpha-1-antichymotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P01011
Assay: Inhibition of ACT (unknown origin)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 685.69, ALogP 3.95, HBA 12, HBD 3, PSA 181.81, QED 0.05
Compound (SMILES): c1cc(CNCCCNC2CCCCC2)ncc1CNCCCNC1CCCCC1
InChIKey: KYQNOBSEUWSOON-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by competitive binding assay method
Measurement: IC50 = 193.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 415.67, ALogP 3.89, HBA 5, HBD 4, PSA 61.01, QED 0.35
Compound (SMILES): O=C(CC1CCC1)N[C@H]1CCOC1=O
InChIKey: XHRFLVZFHISCCX-QMMMGPOBSA-N
Target: HTH-type quorum-sensing regulator RhlR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P54292
Assay: Agonist activity against RhlR in Pseudomonas aeruginosa PAO-JP2 expressing prhlI-LVAgfp using CPRG as substrate by spectrophotometric assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 197.23, ALogP 0.61, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Fc1ccc([C@@H]2NCCO[C@@]23CC[C@@H](c2ccccc2C(F)(F)F)CO3)cc1
InChIKey: SJKYOVFCBLAVEU-UIAACRFSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human NK-1 receptor expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 395.4, ALogP 4.8, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2cc(-c3ccc(C(F)F)cc3)on2)c(F)c1
InChIKey: IXGFRCAYDKCZPZ-DJJJIMSYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.38, ALogP 4.26, HBA 5, HBD 2, PSA 76.39, QED 0.57
Compound (SMILES): O=C(NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCOCC1.O=C(O)C(F)(F)F
InChIKey: GJISLSPZZIQUSJ-GNAFDRTKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist potency at human H1 receptor
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 509.05, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ZQZLNUMNWMAXIZ-RVYZHTKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-Diprenorphine from MOR receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): COc1ccc2nc(-c3ccc(Br)cc3)cc(-c3nnc(Nc4ccc([N+](=O)[O-])cc4)o3)c2c1
InChIKey: SWVTVFRUDISWIX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of biotinylated Bim peptide from Bcl-2 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.33, ALogP 6.37, HBA 8, HBD 1, PSA 116.21, QED 0.2
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: UWECVQGTVIRVDC-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 601.01, ALogP 2.31, HBA 10, HBD 3, PSA 151.61, QED 0.3
Compound (SMILES): CN1CCC(CCNCc2ccccc2)CC1c1ccccc1
InChIKey: AVILEILDGBDLPJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membranes assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.47, ALogP 4.25, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): O=c1c2ccc(Cl)cc2nc(-c2ccccc2)n1-c1nnc(-c2ccccc2C2CC2)o1
InChIKey: QADSHCCFJGIUCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR measured by ELISA analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 440.89, ALogP 5.63, HBA 6, HBD 0, PSA 73.81, QED 0.36
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CC(c4cnc(C)n4C)C3)c3c2CCOC3)cc1
InChIKey: NLNUQNCDOCSXOP-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of Glucosylceramide synthase (unknown origin) using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by UDP-Glo luminometer analysis
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 407.47, ALogP 2.24, HBA 7, HBD 0, PSA 74.41, QED 0.66
Compound (SMILES): COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2C)cc1
InChIKey: BRRCISZKKVHEFV-JFDBTBFLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 4560.37 nM (pChEMBL 5.340000152587891)
Descriptors: MW 434.62, ALogP 5.88, HBA 4, HBD 0, PSA 41.9, QED 0.58
Compound (SMILES): CS(=O)(=O)NCc1cc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23
InChIKey: JTRKCXWBRQFIHV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 543.05, ALogP 2.36, HBA 7, HBD 2, PSA 109.22, QED 0.35
Compound (SMILES): COc1ccc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1
InChIKey: ZPKDODLEXZKQDM-NGRUQFFCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 6998.42 nM (pChEMBL 5.159999847412109)
Descriptors: MW 504.59, ALogP 6.77, HBA 4, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): O=C(NC1CCNCC1)c1cccc(Nc2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1
InChIKey: GGRKTZRIICKZCR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 462.5, ALogP 4.05, HBA 5, HBD 4, PSA 94.73, QED 0.35
Compound (SMILES): Cc1c(NC(=O)CN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: PILUXIJYFKKUDT-PDGQHHTCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by ELISA assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 527.4, ALogP 3.92, HBA 7, HBD 1, PSA 93.41, QED 0.51
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 25977.1 nM (pChEMBL 4.579999923706055)
Descriptors: MW 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62