lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3ccc(Cl)cc3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: KPDNFDCZIGGANW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 4963 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.97, ALogP 2.64, HBA 9, HBD 2, PSA 149.51, QED 0.3
Compound (SMILES): c1cc(-c2ccncc2)c2cc[nH]c2c1
InChIKey: TUXUXBUGFPLVLM-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 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Br)cc21)c1ccc2ccccc2c1
InChIKey: BUJXBVBCJPCOGF-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to recombinant human N-terminal GST-tagged CBX7 (1 to 62 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 382.21, ALogP 4.39, HBA 4, HBD 0, PSA 52.21, QED 0.49
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: OAGFMYNXEMDIGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 386.47, ALogP 2.1, HBA 4, HBD 1, PSA 97.54, QED 0.87
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(F)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QQVDFMQGDWONCM-RCCKNPSSSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3323 nM (pChEMBL 5.480000019073486)
Descriptors: MW 378.39, ALogP 1.47, HBA 6, HBD 3, PSA 130.72, QED 0.4
Compound (SMILES): Cc1cc(N2CC(C(=O)NN3CC(C(=O)O)CC3=O)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: TZMUZODFGLCMBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 438.46, ALogP -0.73, HBA 6, HBD 3, PSA 167.18, QED 0.54
Compound (SMILES): CC1CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: DDEGJXNGHIGTRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 282.37, ALogP 1.21, HBA 3, HBD 1, PSA 80.47, QED 0.88
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN4CCC(N)CC4)c4ccccc43)CC2)CC1
InChIKey: QGUZGYQHAUOCCK-WZJNIGMMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 3456 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.69, ALogP 5.42, HBA 4, HBD 1, PSA 37.43, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCCN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: JEBHEQAGJNWHLB-OOUDVJKPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin) using Bz-FVRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 3722.25
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cccc(F)c1.Cl
InChIKey: DKWRTDSZAKEHNG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 421.56, ALogP 5.33, HBA 2, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): Cc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(NCCO)nc(N2CCOCC2)c1
InChIKey: PKZOIWHEQLERMA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: In Vitro Raf Activity: Raf and biotinylated Mek, kinase dead, were combined at 2× final concentrations in assay buffer (50 mM Tris, pH 7.5, 15 mM MgCl2, 0.01% BSA and 1 mM DTT) and dispensed 5 ml per well in assay plates (Greiner white 384 well assay plates #781207) containing 0.25 ml of 40× of a Raf kinase inhibitor test compound diluted in 100% DMSO. The plate was incubated for 60 minutes at room temperature. The Raf kinase activity reaction was started by the addition of 5 mL per well of 2×ATP diluted in assay buffer. After 3 hours (b-Raf(V600E)) or 1 hour (c-Raf). The reactions were stopped and the phosphorylated product was measured using a rabbit anti-p-MEK (Cell Signaling, #9121) antibody and the Alpha Screen IgG (ProteinA) detection Kit (PerkinElmer #6760617R), by the addition of 10 mL to the well of a mixture of the antibody (1:2000 dilution) and detection beads (1:2000 dilution of both beads) in Stop/bead buffer (25 mM EDTA, 50 mM Tris, pH 7.5, 0.01% Tween20). The additions were carried out under dark conditions to protect the detection beads from light. A lid was placed on top of the plate and incubated for 1 hour at room temperature, then the luminescence was read on a PerkinElmer Envision instrument. The concentration of each compound for 50% inhibition (IC50) was calculated by non-linear regression using XL Fit data analysis software.
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 498.53, ALogP 3.45, HBA 8, HBD 3, PSA 112.5, QED 0.43
Compound (SMILES): CN(C1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIKey: LXQFHCYXGDMSPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 540.72, ALogP 3.53, HBA 8, HBD 1, PSA 94.66, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(C3CC3)n2)cc1
InChIKey: WAEPYKPAYATIQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 265.29, ALogP 1.26, HBA 5, HBD 1, PSA 99.08, QED 0.9
Compound (SMILES): CCCC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: HEWBJUZWTAYGRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 3.09, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): CCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: BOGJVSLMJJJHFM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.62, ALogP 5.24, HBA 6, HBD 0, PSA 43.18, QED 0.29
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(F)cc1C
InChIKey: WAFXLEVXZKWOPT-XNFLFYSQSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 768.79, ALogP 4.46, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): C[C@@]12COc3ccc(-c4ccccc4)cc3[C@@H]1CCN2
InChIKey: KHEBXGFMXNWBCP-FUHWJXTLSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma2 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 265.36, ALogP 3.58, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COCOc1ccc2c(c1OCOC)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: NPWPMBBGPVNIJD-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 355.43, ALogP 3.4, HBA 5, HBD 0, PSA 40.16, QED 0.74
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CCCNC(N)=S)c4ccccc43)CC2)CC1
InChIKey: NBGHZUOQLIHUSD-GRGXKFILSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.7, ALogP 5.26, HBA 3, HBD 2, PSA 46.22, QED 0.46
Compound (SMILES): CC1(C)CCS(=O)(=O)c2cc(S(=O)(=O)c3ccc(CN)s3)ccc21
InChIKey: LGXXZQLQVFJPMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.53, ALogP 2.49, HBA 6, HBD 1, PSA 94.3, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1
InChIKey: WGMNFJAFXXXRLZ-GEVKEYJPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Enzyme kinetic assay (Reaction Biology) (MAPK14)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 622.79, ALogP 3.26, HBA 7, HBD 3, PSA 141.98, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2CCN(c3ncccc3Br)[C@H](C)C2)cc1Cl
InChIKey: HZCJWMYCYMDXPI-CHWSQXEVSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 protease in human TMD8 cells assessed as reduction in IL6 level incubated for 24 hrs by mesoscale assay kit method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): N#Cc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1
InChIKey: RRQHWYKEFOHAFM-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.52, ALogP 3.84, HBA 7, HBD 1, PSA 85.4, QED 0.36
Compound (SMILES): Nc1nc2c([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(N)ncnc76)O[C@@H]5COP(=O)(O)O[C@@H]3[C@@H]4O)scc2c(=O)[nH]1
InChIKey: ATWRTGLUFWPIFL-MWSGHWIZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 690.48, ALogP -0.93, HBA 19, HBD 7, PSA 311.83, QED 0.12
Compound (SMILES): CC1(C)C[C@]2(CC[C@H](Nc3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)CO1
InChIKey: AAEWPABKHHBJEI-FVUUGDKNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.56, ALogP 4.3, HBA 7, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BFIXTZFVFDMGQQ-AFHKQIPJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1837.12
Compound (SMILES): C[C@@]12CN(c3ccc(Br)cc3)c3ccc(Br)cc3[C@@H]1CCN2
InChIKey: PDEWFHSOYCUZAW-FUHWJXTLSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma2 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.16, ALogP 5.2, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cn2)CC1)Nc1cccnc1
InChIKey: ITYRVEDPENLOKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as suppression of dopamine-induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 86617 nM (pChEMBL 4.059999942779541)
Descriptors: MW 331.81, ALogP 1.89, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): CC(=O)N1CCC(c2nsc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1
InChIKey: DUMICWTUDQOWDB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK cells co-expressing GIRK1/2 assessed as increase in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by FluoZin-2-AM dye based fluorescence assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 392.49, ALogP 4.04, HBA 6, HBD 2, PSA 86.8, QED 0.55
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7ccc(F)cc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ZRQVRUCQNNKBGB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 245.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 881.91, ALogP 8.45, HBA 14, HBD 0, PSA 163.58, QED 0.05
Compound (SMILES): COc1ccc(C2CC(c3cccc(OS(N)(=O)=O)c3)=NN2C(C)=O)cc1
InChIKey: ODRTWMGDPGOWTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 389.43, ALogP 1.98, HBA 6, HBD 1, PSA 111.29, QED 0.84
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1cc(N)cnc1C
InChIKey: RHNPIWMTIYZPPZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant C-terminal RLuc8-fused human D1 receptor expressed in HEK29T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 15 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 331.38, ALogP 4.88, HBA 5, HBD 1, PSA 74.17, QED 0.58
Compound (SMILES): NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: QRKSTGPKAQGBDD-GGPTZFPQSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 expressed in Escherichia coli assessed as reduction in methylated histone H4 full length level using histone H4 full length as substrate in presence of [3H] SAM incubated for 20 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.52, ALogP -0.62, HBA 11, HBD 6, PSA 225.72, QED 0.21
Compound (SMILES): C=CC(=O)N1CC[C@@H]1COc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: VNHKOUCVWYOOAC-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Enzyme Assay: The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepared with 8-point serial dilutions for the test compounds on a Thermo CatX workstation equipped with a Innovadyne Nanodrop Express. The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO. The kinase reactions were started by stepwise addition of 4.5 ul per well of peptide/ATP-solution (4 uM FITC-Ahx-TSELKKWALYDYMPMNAND-NH2, 164 uM ATP) in kinase buffer (50 mM HEPES, pH 7.5, 1 mM DTT, 0.02% Tween20, 0.02% BSA, 0.6% DMSO, 10 mM beta-glycerophosphate, and 10 uM sodium orthovanadate, 18 mM MgCl2, 1 mM MnCl2) and 4.5 ul per well of enzyme solution (6.4 nM full-length human recombinant BTK) in kinase buffer. Kinase reactions were incubated at 30° C. for 60 minutes and subsequently terminated by addition of 16 ul per well of stop solution (100 mM HEPES pH 7.5, 5% DMSO, 0.1% Caliper coating reagent, 10 mM EDTA, and 0.015% Brij35). Kinase reactions were analyzed on a Caliper LC3000 workstation by separating phosphorylated and unphosphorylated peptides and kinase activities were calculated from the amounts of newly formed phospho-peptide. Inhibition data were calculated by comparison to control reactions without enzyme (100% inhibition) and without inhibitors (0% inhibition). The concentration of inhibitor required for 50% inhibition (IC50) was calculated from the inhibition in response to inhibitor concentrations.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 519.55, ALogP 4.61, HBA 6, HBD 2, PSA 110.44, QED 0.42
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZIPHZORDFGMXFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 2579.9 nM (pChEMBL 5.590000152587891)
Descriptors: MW 500.52, ALogP 1.89, HBA 11, HBD 2, PSA 192.65, QED 0.16
Compound (SMILES): Cc1cccc2c1C1=NCCN1C(=S)S2
InChIKey: LBRKPADINYILOC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2cc(F)cc(-c3cccnc3)c2)[nH]c2ccccc21
InChIKey: DJZWMTBYRCKZMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown origin) (696 to 1022 residues) expressed in insect cells assessed as decrease in phosphorylation of ULight-poly-GT using poly-GT as substrate in presence of ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.45, ALogP 3.68, HBA 4, HBD 2, PSA 83.27, QED 0.54
Compound (SMILES): Oc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1O
InChIKey: HHMHVPYNIQVEKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylcholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 420.55, ALogP 5.37, HBA 5, HBD 3, PSA 74.61, QED 0.3
Compound (SMILES): CCn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: AONLPKICQLHFDZ-SFHVURJKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 401.81, ALogP 1.77, HBA 6, HBD 3, PSA 118.26, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LOJHQUJRGVWOOG-HBRDJIOLSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 1.888 nM (pChEMBL 8.720000267028809)
Descriptors: MW 3650.15
Compound (SMILES): Cc1nn2c(=O)cc(C(C)C)[nH]c2c1-c1ccccc1
InChIKey: YKWWNSXYYQEVED-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.33, ALogP 3.12, HBA 3, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1cc2cn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)nc2cc1C
InChIKey: MJJHRLLBIJQZCO-NDEPHWFRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using tolbutamide as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.61, ALogP 7.18, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): Nc1ccccc1NC(=O)c1cnc(NCc2ccccc2)cn1
InChIKey: VNDKSSOLKIUTSX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using fluorescent as substrate measured for 30 mins by fluorescence based microtiter plate assay
Measurement: IC50 = 2083 nM (pChEMBL 5.679999828338623)
Descriptors: MW 319.37, ALogP 2.92, HBA 5, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): COc1ccc2c(c1OC)-c1ccc(C)c3c1[C@@H](C2)N(C)CC3
InChIKey: AVUWEGVPHVPZJZ-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1R (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 309.41, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): S=C1Sc2ccccc2C2=NCCCN12
InChIKey: NPBNYYVWCOBLJR-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.53, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: VBLXAMKAPFQPLZ-XBNNLADJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 676.41, ALogP -1.36, HBA 19, HBD 6, PSA 309.42, QED 0.13
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(Cc5ccccc5)Cc5cn(CCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: XWGYUGFXKPAXLC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1214.3
Compound (SMILES): C[N+]1(C[C@@H](CC(=O)[O-])c2cccc(O[C@@H]3CCOC3)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1
InChIKey: YWTMANCVOUNUAR-GINNMVSJSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta6 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 493.65, ALogP 2.93, HBA 6, HBD 1, PSA 83.51, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: HUNIQBOSWMLYFZ-KJLJPELSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of C-terminal His6-tagged linked West Nile virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) preincubated for 15 mins followed by AbzGly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr substrate addition and measured for 15 mins by fluorescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1499.72
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2ccsc12
InChIKey: RGLATECFDUVBGN-KKIGFEGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cells cotransfected with Galphaqi5 assessed as inhibition of DAMGO-induced increase in intracellular calcium concentration preincubated for 60 mins in Fluo4AM solution followed by compound addition and further incubated for 15 mins followed by DAMGO stimulation by Fluo4AM dye based assay
Measurement: IC50 = 566.14 nM (pChEMBL 6.25)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIKey: QUQQSAYJYFXNAN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a infected in HuH7 cells after 40 hrs by Taqman probe based RT-PCR analysis
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 611.63, ALogP 6.15, HBA 7, HBD 1, PSA 109.81, QED 0.25
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: QOEGOFYHVBZIQG-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 140.2 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.52, ALogP 3.42, HBA 8, HBD 1, PSA 107.52, QED 0.62
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCOCC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: ZWOUJAABXJJBDH-IDISGSTGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 467.53, ALogP 3.85, HBA 6, HBD 2, PSA 92.37, QED 0.47
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: YGHHDWRITNGHCH-KRWDZBQOSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20231
Assay: Inhibition of tryptase beta2 (unknown origin) using Z-GPR-AMC as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 1.68, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cccc(Cl)c1Cl.Cl
InChIKey: FQLSPUQWENSFHP-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 4018 nM (pChEMBL 5.400000095367432)
Descriptors: MW 483.48, ALogP 7.17, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): Cc1cccc2nc(CSC(=S)NCc3cccnc3)cn12
InChIKey: SHLBJLRRZKJCRW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in presence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.47, ALogP 3.35, HBA 5, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CC[C@H]3CCN3C)cc(F)c2F)c1
InChIKey: STGWAFUVRUKRNW-KRWDZBQOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 345.44, ALogP 3.67, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CCOc1ccc(F)cc1C1CC1CNCCCSc1nnc(-c2ccccc2)n1C.Cl
InChIKey: DVKQTIHLIKEUQM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 588.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 440.59, ALogP 4.9, HBA 6, HBD 1, PSA 51.97, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)[C@@H](C)O
InChIKey: OSCQGDIKEUNOAP-XNQSZOFZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S constitutive proteasome beta 5 chymotrypsin-like activity in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 641.8, ALogP 2.05, HBA 8, HBD 5, PSA 216.45, QED 0.1
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: YOCHWMLSHMATRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 3208.5 nM (pChEMBL 5.489999771118164)
Descriptors: MW 404.4, ALogP 1.87, HBA 7, HBD 1, PSA 145.2, QED 0.59
Compound (SMILES): Cc1nnc(Cn2ccc3ncc(-c4ccc(F)c(C)c4)cc32)o1
InChIKey: RPFRKCVXNUCBIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.34, ALogP 3.89, HBA 5, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2ccc(F)cc2F)s1
InChIKey: BIRXGLNJESDGTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in HEK293 cells assessed as suppression of 100 nM CP55,940-induced reduction in forskolin-stimulated cAMP production pre-incubated for 25 mins before forskolin and CP55,940 addition and measured after 22 mins by BRET CAMYEL cAMP assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 364.8, ALogP 5.99, HBA 2, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: OAGFMYNXEMDIGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 386.47, ALogP 2.1, HBA 4, HBD 1, PSA 97.54, QED 0.87
Compound (SMILES): Cc1cc(N2CC(C(=O)NN3CC(C(=O)O)CC3=O)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: TZMUZODFGLCMBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 438.46, ALogP -0.73, HBA 6, HBD 3, PSA 167.18, QED 0.54
Compound (SMILES): CC1CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: DDEGJXNGHIGTRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 catalytic domain assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 282.37, ALogP 1.21, HBA 3, HBD 1, PSA 80.47, QED 0.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCCN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: JEBHEQAGJNWHLB-OOUDVJKPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using Ac-RM(O2)YRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 3722.25
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cccc(F)c1.Cl
InChIKey: DKWRTDSZAKEHNG-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.56, ALogP 5.33, HBA 2, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): CCCC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: HEWBJUZWTAYGRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 282.39, ALogP 3.09, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): CCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: BOGJVSLMJJJHFM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1847.9 nM (pChEMBL 5.730000019073486)
Descriptors: MW 454.62, ALogP 5.24, HBA 6, HBD 0, PSA 43.18, QED 0.29
Compound (SMILES): COCOc1ccc2c(c1OCOC)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: NPWPMBBGPVNIJD-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at D1R (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.43, ALogP 3.4, HBA 5, HBD 0, PSA 40.16, QED 0.74
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CCCNC(N)=S)c4ccccc43)CC2)CC1
InChIKey: NBGHZUOQLIHUSD-GRGXKFILSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP expressed in CHO cell membrane incubated for 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 440.7, ALogP 5.26, HBA 3, HBD 2, PSA 46.22, QED 0.46
Compound (SMILES): CC1(C)CCS(=O)(=O)c2cc(S(=O)(=O)c3ccc(CN)s3)ccc21
InChIKey: LGXXZQLQVFJPMG-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.53, ALogP 2.49, HBA 6, HBD 1, PSA 94.3, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1
InChIKey: WGMNFJAFXXXRLZ-GEVKEYJPSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: NanoBRET (SGC-Frankfurt) (DDR1)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 622.79, ALogP 3.26, HBA 7, HBD 3, PSA 141.98, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2CCN(c3ncccc3Br)[C@H](C)C2)cc1Cl
InChIKey: HZCJWMYCYMDXPI-CHWSQXEVSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 protease in human TMD8 cells assessed as reduction in IL10 level incubated for 24 hrs by mesoscale assay kit method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.75, ALogP 4.75, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): CC1(C)C[C@]2(CC[C@H](Nc3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)CO1
InChIKey: AAEWPABKHHBJEI-FVUUGDKNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.56, ALogP 4.3, HBA 7, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cn2)CC1)Nc1cccnc1
InChIKey: ITYRVEDPENLOKE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as suppression of dopamine-induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.81, ALogP 1.89, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: QRKSTGPKAQGBDD-GGPTZFPQSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of human ASH1L expressed in Escherichia coli assessed as reduction in methylated polynucleosome level using polynucleosome as substrate in presence of [3H] SAM incubated for 15 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.52, ALogP -0.62, HBA 11, HBD 6, PSA 225.72, QED 0.21
Compound (SMILES): Cc1cccc2c1C1=NCCN1C(=S)S2
InChIKey: LBRKPADINYILOC-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): Oc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1O
InChIKey: HHMHVPYNIQVEKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe by Ellman's method
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 420.55, ALogP 5.37, HBA 5, HBD 3, PSA 74.61, QED 0.3
Compound (SMILES): CCn1ccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
InChIKey: AONLPKICQLHFDZ-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using Mca-PQGL-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-AR-OH as substrate measured after 2 to 4 hrs by fluorescence analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.81, ALogP 1.77, HBA 6, HBD 3, PSA 118.26, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LOJHQUJRGVWOOG-HBRDJIOLSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 1.246 nM (pChEMBL 8.899999618530273)
Descriptors: MW 3650.15
Compound (SMILES): Cc1nn2c(=O)cc(C(C)C)[nH]c2c1-c1ccccc1
InChIKey: YKWWNSXYYQEVED-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.33, ALogP 3.12, HBA 3, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1cc2cn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)nc2cc1C
InChIKey: MJJHRLLBIJQZCO-NDEPHWFRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using phenacetin as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.61, ALogP 7.18, HBA 4, HBD 2, PSA 84.22, QED 0.23