lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2C(=O)CC[C@H]2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: GJWFUGSRILNJBR-XTUDTMOTSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 565.67, ALogP 4.15, HBA 7, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): CN1CCCO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: GYCGDJCBFLWXEK-QTJGBDASSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.55, ALogP 2.41, HBA 5, HBD 2, PSA 75.6, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN[C@@H](Cc3ccccc3)C2)cc1
InChIKey: PUFUKRGYJIGJDK-INIZCTEOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 359.45, ALogP 0.99, HBA 4, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3ccccc3n2)c1
InChIKey: PKJKNHPJEVFATH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.44, ALogP 5.07, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: YPYXPEXPHVLNMR-HSZRJFAPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 477.59, ALogP 2.47, HBA 4, HBD 1, PSA 100.78, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)c2ccc(O)cc2o1
InChIKey: KGFVYJVAJZNLDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(C(F)(F)F)cc(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: BQVYPCYXBYSWHV-IBGZPJMESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 expressed in Escherichia coli using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 526.51, ALogP 3.98, HBA 6, HBD 3, PSA 117.09, QED 0.23
Compound (SMILES): Cl.O=C(NCC1C2CC3CC(C2)CC1C3)c1cc(CCCNCCCO)ccc1Cl
InChIKey: QWWWNISQWPOMOL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 in LPS/IFN gamma differentiated human THP-1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation for 30 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.01, ALogP 4.05, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: SDUJFXHRMDHTFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 428.5 nM (pChEMBL 6.369999885559082)
Descriptors: MW 347.36, ALogP -0.31, HBA 8, HBD 3, PSA 158.88, QED 0.58
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](CN2CCC[C@H]4CCc5cccnc5[C@H]42)NC3)CC1
InChIKey: XIFOVNBYXGVAQJ-AIUHUKMKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.63, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.81
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cc(OC)ccc12
InChIKey: DFMXKQPRTISWSY-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5-HT2A receptor (unknown origin)
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 290.37, ALogP 2.18, HBA 6, HBD 3, PSA 93.29, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)cc1
InChIKey: ZQMJRMGRRHWVKV-HSZRJFAPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 455.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 449.58, ALogP 2.9, HBA 4, HBD 1, PSA 83.71, QED 0.63
Compound (SMILES): CC(C)c1ccc(OCCCCCCOc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1
InChIKey: CJLHKNXUDNKURG-QOMWVZHYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 6.5, HBA 5, HBD 0, PSA 51.13, QED 0.27
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc5ccccc5c4)ccc3o2)cc1)c1ccc2ccccc2c1
InChIKey: SNCAQORUCXTVRR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 605.7, ALogP 7.4, HBA 6, HBD 2, PSA 118.37, QED 0.2
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc(NS(C)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: YQGHFKNCOZCKKN-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110gamma using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 554.64, ALogP 4.28, HBA 9, HBD 3, PSA 139.07, QED 0.27
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCC3C)cc2F)c1
InChIKey: CKIPKPVQEPYWRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged PI3Kalpha PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 3.91, HBA 8, HBD 1, PSA 96.89, QED 0.46
Compound (SMILES): O=c1cc(OCCOc2cccc(F)c2)ccn1-c1ccc(F)cc1
InChIKey: YMIYIWDTOKUAOY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 343.33, ALogP 3.57, HBA 4, HBD 0, PSA 40.46, QED 0.64
Compound (SMILES): CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@@]3(CC[C@@H]21)CO3
InChIKey: KHPKUNRFOODLLZ-DIBUFECGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.74
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: YLOJPCMXCBVFGR-HNNXBMFYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Displacement of IK-698 from Escherichia coli LeuRS by isothermal titration calorimetric calorimetry
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 320.41, ALogP 2.02, HBA 4, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: TVCYLBQVKJBKGA-GMXVVIOVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at recombinant rat CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.42, ALogP 1.46, HBA 6, HBD 2, PSA 92.93, QED 0.88
Compound (SMILES): C[C@@H]1CCc2c(cc(Br)c(F)c2Br)N1C=O
InChIKey: ZZLQPWXVZCPUGC-ZCFIWIBFSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant full length EPAC2 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 351.01, ALogP 3.65, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): Cc1c(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12
InChIKey: BDIGJIZOARHADV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 506.51, ALogP 4.48, HBA 6, HBD 2, PSA 132.61, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc([Se]C2CCCCC2)cc1
InChIKey: IGTNDRSNATZZDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 318.3
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cn1
InChIKey: IXIJKXSIADDKHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: IFFWROHSTWSEMR-QHCPKHFHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 477.59, ALogP 2.47, HBA 4, HBD 1, PSA 100.78, QED 0.59
Compound (SMILES): Cl.Cl.NCC#Cc1cccnc1
InChIKey: LQWCMVSWOWMABB-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 132.17, ALogP 0.39, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): Oc1ccc2c(c1)C(c1ccc(OCCN3CCCCC3)cc1)c1c(sc3cc(O)ccc13)C2
InChIKey: ZURAYZPLIXJXFV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER in human Ishikawa cells assessed as alkaline phosphatase induction after 72 hrs by PNPP substrate based spectophotometric method
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 471.62, ALogP 6.26, HBA 5, HBD 2, PSA 52.93, QED 0.32
Compound (SMILES): COc1c(C(C)=O)c(=O)oc2ccc(Br)cc12
InChIKey: BAIFLKUQHVHXQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.1, ALogP 2.77, HBA 4, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): N[C@H]1CC[C@H](CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: GSKIEMCFCQSCTJ-KXMWUTRISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.6, ALogP 3.99, HBA 4, HBD 2, PSA 54.18, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIKey: FIFNUJTXJIFDBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 324.32, ALogP -1.18, HBA 6, HBD 3, PSA 144.12, QED 0.65
Compound (SMILES): CCS/C(Nc1ccccc1)=C(\C#N)C(=O)N/N=C\c1ccc(Cl)cc1Cl
InChIKey: FJDYQEMGLNJPOQ-QONCJSKOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by ELISA
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.34, ALogP 5.04, HBA 5, HBD 2, PSA 77.28, QED 0.29
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cnc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)n1C)C(C)C
InChIKey: ISPQTKAKWATNRL-FQEVSTJZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 expressed in Escherichia coli using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.61, ALogP 2.59, HBA 7, HBD 3, PSA 121.77, QED 0.32
Compound (SMILES): Cc1cnc(Nc2cc(N3CCN(C)CC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: WKJVLTJTBZVAKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation after 1 hr by ELISA
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 482.61, ALogP 2.92, HBA 9, HBD 3, PSA 110.69, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)Cc1ccccc1
InChIKey: JBNIFFQNMOCOGL-FXRUNAACSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 1153.36
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)c(F)c3)nsc2C(F)(F)F)c(F)c1
InChIKey: WDBDYYZRGDMJMJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 by calcium flux assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 495.83, ALogP 6.5, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): COc1ccc(-c2ccn(Cc3ccc(F)cc3)c(=O)c2C(=O)NC2CCCCCC2)cc1
InChIKey: ZAKRSOZCDUBGDH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL in human U937 cells using 2-OG containing [glycerol-1,2,3-3H]AEA as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation spectroscopic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.54, ALogP 5.16, HBA 4, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1F)cn2C(C)=O
InChIKey: RCPJEOKKJODBRQ-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged TAF-1 (R1377 to D1503 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.43, ALogP 3.8, HBA 7, HBD 2, PSA 115.45, QED 0.48
Compound (SMILES): CC(C)N1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: OQKZJISBGZLPGQ-BVAGGSTKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.64, ALogP 3.64, HBA 5, HBD 1, PSA 34.64, QED 0.78
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc21
InChIKey: BZWACBLCIHAEKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 494.55, ALogP 5.83, HBA 5, HBD 0, PSA 68.09, QED 0.23
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccc(C(F)(F)F)cc1)NNc1nc(Cl)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FNKBCLLYKLIXSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 702.17, ALogP 3.72, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): COc1cccc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c1
InChIKey: KPNOBVTYTANSBF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.44, ALogP 5.07, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(NC(=O)Nc3ccccc3)cc12
InChIKey: GCZYPAPAACLUSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 583.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 410.43, ALogP 5.08, HBA 5, HBD 2, PSA 89.16, QED 0.41
Compound (SMILES): CC1CCn2nc(C(=O)N3CCC3)c(-c3ccc(Cl)cc3)c2O1.Cl
InChIKey: ZHWGBFULVXZPDN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human PDE4B1
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 331.8, ALogP 3.22, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: PFQVGYDPXWSPNS-PGMHBOJBSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at recombinant human GPR55 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.97, ALogP 5.25, HBA 5, HBD 0, PSA 51.13, QED 0.41
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(C(=O)Nc5cccc(O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: CKYACLUDESDZDP-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110gamma using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 520.55, ALogP 4.2, HBA 9, HBD 4, PSA 142.23, QED 0.26
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: ZAJAKOFLUHRSSR-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 480.02, ALogP 3.89, HBA 7, HBD 3, PSA 127.07, QED 0.44
Compound (SMILES): O=C(Oc1ccc2oc(=O)ccc2c1)c1ccccc1
InChIKey: NJHPDRKAVBDARF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 266.25, ALogP 3.01, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): Cn1ccc2c(F)c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)ccc21
InChIKey: XWVKDMFNESFUQW-REWPJTCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.48, ALogP 3.12, HBA 5, HBD 3, PSA 102.04, QED 0.45
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(NC3CCC3)ncnc21
InChIKey: KZZKERCVUXYGNK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 293.37, ALogP 3.48, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
InChIKey: HLESTJFKZRMHRR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B autophosphorylation at Thr232 in human HCT116 cells after 1 hr by Western blot analysis
Measurement: IC50 = 191.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 483.96, ALogP 6.84, HBA 5, HBD 3, PSA 92.08, QED 0.24
Compound (SMILES): CCCCC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: CFJSILBSHHURSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 297.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 306.29
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](Cc2ccccc2)C1
InChIKey: JJZIVRAYCISPKI-QGZVFWFLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 373.48, ALogP 1.33, HBA 4, HBD 1, PSA 83.71, QED 0.88
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCC3)cc2F)c1
InChIKey: UCLODDTXWGYADM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged PI3Kalpha PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc1
InChIKey: KGDVHPZTXBPSIT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Antagonist activity at human GLUT1 expressed in HEK293 cells transfected with GLUT1 shRNA assessed as inhibition of [3H]2-deoxy-D-glucose uptake preincubated for 5 mins followed by [3H]2-deoxy-D-glucose addition and measured after 6 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.54, ALogP 5.69, HBA 4, HBD 0, PSA 51.66, QED 0.3
Compound (SMILES): CCCc1ccncc1C#CCN.Cl.Cl
InChIKey: XEXZDSSTTXJSIT-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 174.25, ALogP 1.34, HBA 2, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2Cc1cn(-c2cccc(S(N)(=O)=O)c2)nn1
InChIKey: KCPNGIBYIWCOPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1310.1 nM (pChEMBL 5.880000114440918)
Descriptors: MW 371.39, ALogP -0.32, HBA 10, HBD 2, PSA 160.49, QED 0.49
Compound (SMILES): COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1F
InChIKey: APUPLOWMTWVDLP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2ccncc2)s1
InChIKey: NRGOUXRZEPWCRL-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 267.36, ALogP 3.33, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccs1
InChIKey: AKBPCJXSFLISFL-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold in presence of NfsB nitroreductase
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 265.25, ALogP 2.01, HBA 6, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)ncc1-c1ccnc(C(F)(F)F)c1
InChIKey: ARCBKTZOKAIYLK-HNAYVOBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Biochemical Assay: Please see paper.
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 486.5, ALogP 5.42, HBA 7, HBD 1, PSA 93.13, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: ULAKHEUACVZLFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 371.42
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21)C(F)(F)F
InChIKey: OSPUFEQWYJESKT-IUCAKERBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at recombinant rat CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.33, ALogP 1.63, HBA 5, HBD 1, PSA 86.75, QED 0.66
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: QADIHDGYZDXXBY-JQYIIUTOSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 expressed in Escherichia coli using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 564.71, ALogP 3.99, HBA 7, HBD 4, PSA 137.32, QED 0.23
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIKey: KTVBVTNYECVIHP-XBRGCQBRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human HeLa cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 462.7
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(Cl)cc3)cc2oc1=O
InChIKey: BTUUFFFCLPDDTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human carbonic anhydrase 12 by stopped flow CO2 hydration method
Measurement: Ki = 446.6 nM (pChEMBL 6.349999904632568)
Descriptors: MW 400.81, ALogP 3.73, HBA 6, HBD 0, PSA 82.81, QED 0.36
Compound (SMILES): CCCOc1ccc(NC(=O)NCc2cc(OCC)c(NS(C)(=O)=O)cc2OCC)cc1C(=O)OC
InChIKey: IZZJSWADFKQUIR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human GST-tagged SHP2 (1116 to 2162 residues) expressed in Escherichia coli BL21-CondenPlus (DE3) using pNNP as substrate
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 523.61, ALogP 3.75, HBA 8, HBD 3, PSA 141.29, QED 0.34
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)Cn1cncn1)CC2)c1ccccc1
InChIKey: PAPPXQDTTZPULX-RQZHXJHFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.55, ALogP 3.59, HBA 8, HBD 2, PSA 118.45, QED 0.29
Compound (SMILES): COc1ccc(Nc2nc(Cl)nc(N3CCN(c4cc(C)nc5ncnn45)CC3)n2)cc1
InChIKey: YHMGUHMAWJMHLB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) self aggregation after 24 hrs by ThT-based fluorometric method
Measurement: IC50 = 11550 nM (pChEMBL 4.940000057220459)
Descriptors: MW 452.91, ALogP 2.35, HBA 11, HBD 1, PSA 109.49, QED 0.48
Compound (SMILES): N#Cc1c(C(F)(F)F)nc2cc[nH]c2c1N1CCC2(CCNC2=O)CC1
InChIKey: RDQFDDLBSCQJBB-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUM9
Assay: Inhibition of human Pit-1 expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 363.34, ALogP 2.56, HBA 4, HBD 2, PSA 84.81, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc([Se]C2CCCCC2O)cc1
InChIKey: RLHADEWYOBUONX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 334.3
Compound (SMILES): O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)C1CC1
InChIKey: UCESDNAOCAZCCC-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 pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.33, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CN(C)CCNC(=O)[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2ccccc2[nH]1
InChIKey: KXYMOVSEAHKZNO-TZIWHRDSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.49, ALogP 2.28, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccc(C(F)(F)F)cc1)NNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FWQAQCOLMXNWFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 688.14, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2F)c2ccccc21
InChIKey: ZPFVRLPOKUADTB-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged TAF-1 (R1377 to D1503 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.31, ALogP 3.39, HBA 4, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): Nc1nc(NCCc2cccs2)nc2sc(-c3ccco3)nc12
InChIKey: RRHRJWRWABRZLN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 343.44, ALogP 3.64, HBA 8, HBD 2, PSA 89.86, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)c3cccc(-c4cc(Nc5ccc(OC(F)(F)F)cc5)ncn4)c3)c2)cs1)C1CCCCC1
InChIKey: SKOACKXMXIKVRJ-PMCMZQRJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of recombinant human His-tagged XIAP (Asn252 to Thr356 residues) expressed in Escherichia coli by TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 987.11, ALogP 7.65, HBA 14, HBD 4, PSA 195.23, QED 0.04
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: SVTKBAIRFMXQQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Agonist activity at ionomycin-stimulated TRPV3 (unknown origin) channel desensitization in presence of carvacrol
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.38, ALogP 4.95, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): O=C1NC(SCc2ccc(Cl)cc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: QAEUIFPDAOXNND-XKZIYDEJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.39, ALogP 6.33, HBA 4, HBD 1, PSA 50.69, QED 0.43
Compound (SMILES): Cl.N[C@H]1CC[C@H](N[C@H]2[C@H]3Cc4ccccc4[C@H]32)CC1
InChIKey: XLRHPTGCSRKMLO-DJDKPPBHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV-4-11 cells assessed as increase in CD86 mRNA expression after 3 days by SYBR Green dye-bsed RT-qPCR analysis
Measurement: EC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 242.37, ALogP 2.18, HBA 2, HBD 2, PSA 38.05, QED 0.83
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIKey: WFMCWVKJGYZDDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 5560 nM (pChEMBL 5.25)
Descriptors: MW 397.88, ALogP 1.98, HBA 5, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se]c2ccc(S(N)(=O)=O)cc2)Cc2ccccc2)cc1
InChIKey: BJTBZMRWPAYZLB-IBGZPJMESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 523.54
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: NHWQFTKOJGNBBM-ALGXZMMHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human HeLa cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.79
Compound (SMILES): Cc1ccc(-c2nc3c(NC4CCCC4)ncnc3n2C)cc1
InChIKey: FGZGGVJMHZNKSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 307.4, ALogP 3.69, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NCCOc2ccccc2)cc1.Cl
InChIKey: ZFBDGUBSGFNLBD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 ADR expressed in HEK293T cell membranes after 90 mins by scintillation counting
Measurement: Ki = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 380.47, ALogP 1, HBA 6, HBD 3, PSA 96.89, QED 0.5
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1.Cl
InChIKey: FCDUROBVEVUVAE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 ADR expressed in HEK293T cell membranes after 90 mins by scintillation counting
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 350.44, ALogP 1.12, HBA 5, HBD 3, PSA 87.66, QED 0.63
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)NC1COC1
InChIKey: BSUOVTIVRRCZFN-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.62, ALogP 3.22, HBA 7, HBD 3, PSA 126.32, QED 0.28
Compound (SMILES): CC(C)CCN(CCCCCCC(=O)NO)c1ncc(C(=O)NCCCn2ccnc2)s1
InChIKey: RBVSKBDEAXWXGR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC4 (612 to end residues) expressed in baculovirus infected Sf9 insect cells after 30 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 464.64, ALogP 3.47, HBA 8, HBD 3, PSA 112.38, QED 0.2
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1cccc(N2CCOCC2)c1
InChIKey: HDXVVXPARDDJNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain (470 to 798 residues) expressed in bacterial expression system using histone H3 peptide as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 2.91, HBA 6, HBD 2, PSA 87.58, QED 0.75
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2C(=O)CC[C@@H]2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: GJWFUGSRILNJBR-BSMSPWIMSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 565.67, ALogP 4.15, HBA 7, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): FCC[C@@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: BXYLBPZPCRRRIX-LBHOTPKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in rat brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.61, ALogP 5.08, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIKey: NHWQFTKOJGNBBM-HMPHPEQUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human HeLa cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.79
Compound (SMILES): Cc1cccc(-c2nc3c(NC4CCCC4)ncnc3n2C)c1
InChIKey: VDEBTXCDNXRPRG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 307.4, ALogP 3.69, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): FCC[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: BXYLBPZPCRRRIX-OKHNBNEASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in rat brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.61, ALogP 5.08, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): CC(C)NCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: AYJMGAFUVYABJX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 ADR expressed in HEK293T cell membranes after 90 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.55, ALogP 1.04, HBA 6, HBD 4, PSA 130.75, QED 0.42
Compound (SMILES): Cc1nc2ccc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4CCC3)cc2o1
InChIKey: TWALZUJVLZRAAU-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 512.63, ALogP 6.95, HBA 5, HBD 1, PSA 58.73, QED 0.29
Compound (SMILES): CC(C)N(CC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1)C(C)C.Cl
InChIKey: CZBWOOFOUMMMIF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 ADR expressed in HEK293T cell membranes after 90 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 477.63, ALogP 2.17, HBA 6, HBD 3, PSA 121.96, QED 0.43
Compound (SMILES): Cl.Cl.Cl.NCC#Cc1cnccc1-c1cccnc1
InChIKey: MIMFPXHSEXWCLP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 209.25, ALogP 1.45, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCOc3cccc(Cl)c3)c2)N=C2SCCCN12
InChIKey: WGRIRICPNRNWTF-QJOMJCCJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.02, ALogP 6.03, HBA 5, HBD 0, PSA 51.13, QED 0.31
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)CCN(C)C)cc2c1
InChIKey: IVSKBLPKDGJOST-REWPJTCUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.51, ALogP 2.94, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)COC(C)=O)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: WDSMKUOYFZJIPU-OAOWXZOTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human HeLa cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.74