lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1Cl
InChIKey: HTNAMLRIFFJKLH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 394.91, ALogP 4.07, HBA 5, HBD 2, PSA 63.41, QED 0.7
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1C
InChIKey: HXLKCKQQCOPUIT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of purified human ALK5 kinase after 45 mins by liquid scintillation counting in presence of ATP [gamma-32P]
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 374.49, ALogP 3.72, HBA 5, HBD 2, PSA 63.41, QED 0.73
Compound (SMILES): CCCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O
InChIKey: FNFBCXUSCQLQFP-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17325
Assay: Inhibition of AP-1-mediated collagenase production in IL1alpha-stimulated Lewis rat synovial cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 326.3, ALogP 2.52, HBA 5, HBD 3, PSA 111.9, QED 0.68
Compound (SMILES): CNC1(C)[C@H]2CC[C@H](C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-VFXVZZSQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Non-competitive antagonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): O=c1c(-c2ccccn2)ccc2n1C[C@@H]1CNC[C@@H]2C1
InChIKey: KYYLXDHQNJJYHK-RYUDHWBXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Activation of alpha4beta2* nAChR low affinity site (unknown origin) expressed in xenopus oocytes by electrophysiology method
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 267.33, ALogP 1.62, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[C@H]1CNC[C@@H]2C1
InChIKey: RNOBTWYQAWEZHH-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Partial agonist activity at rat alpha4beta2 nAChR
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 227.23, ALogP 2.88, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[C@@H]1CNC[C@H]2C1
InChIKey: RNOBTWYQAWEZHH-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Partial agonist activity at rat alpha6 nAChR
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 227.23, ALogP 2.88, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Clc1cncc(N2CCCNCC2)c1
InChIKey: LYMBELAAKZROPC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 211.7, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2-c2cn[nH]c2)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIKey: NVBFTRZZWVPMOO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells by IonWorks patch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.52, ALogP 4.91, HBA 7, HBD 2, PSA 105.56, QED 0.35
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)Nc3ncns3)ccc12
InChIKey: NAAYBGMVDQIEPA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells by IonWorks patch-clamp method
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 527.99, ALogP 5.42, HBA 8, HBD 1, PSA 106.96, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl
InChIKey: QNGMWIGUDUIKOI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells by IonWorks patch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.89, ALogP 4.54, HBA 7, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2C2=CCNCC2)C1
InChIKey: RAXMESLBZRICRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells by IonWorks patch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.59, ALogP 4.32, HBA 6, HBD 2, PSA 87.22, QED 0.52
Compound (SMILES): Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: CYBITNCPJFQMIJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 535.94, ALogP 5.45, HBA 9, HBD 2, PSA 133.23, QED 0.29
Compound (SMILES): CC(C)Oc1ncc(Oc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)cc1Cl
InChIKey: FTFVFAHJHJQWBC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) by PatchXpress method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 483.95, ALogP 4.01, HBA 6, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: BPBGIOCKNVNDRU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the direct measurement and quantification of block of voltage-gated sodium channels (NaV's), and allows the determination of the time- and voltage-dependence of block which has been interpreted as differential binding to the resting, open, and inactivated states of the sodium channel (Hille, B., Journal of General Physiology (1977), 69: 497-515).The following patch voltage clamp electrophysiology studies were performed on representative compounds of the invention using human embryonic kidney cells (HEK), permanently transfected with an expression vector containing the full-length cDNA coding for the desired human sodium channel alpha -subunit, grown in culture media containing 10% FBS, 1% PSG, and 0.5 mg/mL G418 at 37 C. with 5% CO2. HEK cells used for the electrophysiology (EP) recordings had a passage number of less than 40 for all studies and were used within three days from the time of plating.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 415.91, ALogP 3.76, HBA 4, HBD 1, PSA 72.47, QED 0.79
Compound (SMILES): NC(=O)c1cnc(-c2ccc(Oc3cc(F)cc(Cl)c3)cc2)nc1[C@@H](O)CO
InChIKey: LLJSUBVPVGCZIM-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 403.8, ALogP 2.85, HBA 6, HBD 3, PSA 118.56, QED 0.58
Compound (SMILES): Cc1cc(C(=O)NCC[N+]2(C)CCCCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: FKMRWRIPRXOUKQ-UHFFFAOYSA-O
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology method
Measurement: Ki = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 448.56, ALogP 5.35, HBA 3, HBD 1, PSA 51.22, QED 0.5
Compound (SMILES): N#Cc1cc(Oc2ccc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)cc2)ccc1C(F)(F)F
InChIKey: OHLPNPPUDGBLLM-VQTJNVASSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology method
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 443.38, ALogP 3.31, HBA 6, HBD 3, PSA 129.46, QED 0.54
Compound (SMILES): C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1)C(N)=O
InChIKey: BNAUYEHEMNFFCD-JTQLQIEISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 429.84, ALogP 3.11, HBA 6, HBD 3, PSA 133.22, QED 0.53
Compound (SMILES): Cc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: ZGVCKWSNEGBGFK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 1388 nM (pChEMBL 5.860000133514404)
Descriptors: MW 432.42, ALogP 1.97, HBA 7, HBD 4, PSA 143.72, QED 0.38
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: HIPMVXCPWYYOGF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 3008 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.42, ALogP 1.67, HBA 8, HBD 4, PSA 152.95, QED 0.34
Compound (SMILES): NC(CO)(CCc1ccc(-c2cn(-c3ccc(F)cc3)nn2)cc1)COP(=O)(O)O
InChIKey: PAQCIOUCGIZYSB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.38, ALogP 1.81, HBA 7, HBD 4, PSA 143.72, QED 0.37
Compound (SMILES): NC(CO)(CCc1ccc(-c2cn(-c3ccc(Cl)cc3)nn2)cc1)COP(=O)(O)O
InChIKey: LAFSMQLHDNOBNZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 1997 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.83, ALogP 2.32, HBA 7, HBD 4, PSA 143.72, QED 0.36
Compound (SMILES): NC(CO)(CCc1ccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)cc1)COP(=O)(O)O
InChIKey: QUWMBIXKGFDBSI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 486.39, ALogP 2.68, HBA 7, HBD 4, PSA 143.72, QED 0.34
Compound (SMILES): NC(CO)(CCc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)cc1)COP(=O)(O)O
InChIKey: MGNDDFZWNSKXTJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 502.39, ALogP 2.56, HBA 8, HBD 4, PSA 152.95, QED 0.31
Compound (SMILES): CCc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: HWWXHJZEJUIBPR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 446.44, ALogP 2.23, HBA 7, HBD 4, PSA 143.72, QED 0.35
Compound (SMILES): CC(C)c1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: JZACEZAIFCGIFL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.47, ALogP 2.79, HBA 7, HBD 4, PSA 143.72, QED 0.34
Compound (SMILES): CCCc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: UDQCMJUUIKMMLA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 4689 nM (pChEMBL 5.329999923706055)
Descriptors: MW 460.47, ALogP 2.62, HBA 7, HBD 4, PSA 143.72, QED 0.32
Compound (SMILES): N#Cc1ccc(-n2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: TZDQEGVTJRNBPL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 443.4, ALogP 1.54, HBA 8, HBD 4, PSA 167.51, QED 0.36
Compound (SMILES): Cc1ccc(Cn2cc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)nn2)cc1
InChIKey: NIKGBPNJVINGRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.44, ALogP 2.03, HBA 7, HBD 4, PSA 143.72, QED 0.35
Compound (SMILES): NC(CO)(CCc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1)COP(=O)(O)O
InChIKey: IGKIWYHOIDTTAO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.41, ALogP 1.86, HBA 7, HBD 4, PSA 143.72, QED 0.34
Compound (SMILES): NC(CO)(CCc1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1)COP(=O)(O)O
InChIKey: SCEMWRORPVAYOY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.86, ALogP 2.38, HBA 7, HBD 4, PSA 143.72, QED 0.33
Compound (SMILES): NC(CO)(CCc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1)COP(=O)(O)O
InChIKey: CYEXLTVRVPIQSX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 500.41, ALogP 2.74, HBA 7, HBD 4, PSA 143.72, QED 0.31
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4ncccc4c3)CC1)c1cccn1-2
InChIKey: JBTGSFIEOSACRJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 424.5, ALogP 4.59, HBA 5, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): CN(C)CC1Cc2ccccc2C1=O.Cl
InChIKey: MDMDVFGTTVMMRV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 189.26, ALogP 1.6, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2ccccc2)c(OCc2cccc(O)c2)c1
InChIKey: SXIZMFKIVGGUSY-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 418.45, ALogP 4.61, HBA 5, HBD 2, PSA 93.06, QED 0.3
Compound (SMILES): COc1cccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2ccccc2)c1
InChIKey: PTJSVHPDGOPKFB-SDNWHVSQSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.47, ALogP 4.91, HBA 5, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): Cc1[nH]nc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: QKYIDNMMDWBYOH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.33, ALogP 3.52, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): Cc1onc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: QGSPHUIMQUAWQC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.31, ALogP 3.79, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): Cn1ncc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: YGUFFARYBRSEJV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.22, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1nn(C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: JYTZGWOWCXONQX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 337.35, ALogP 3.53, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): Cc1nn(C)c(-c2ccc(F)cc2F)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: MWMYJWOQNQECID-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 355.34, ALogP 3.67, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2-c2ccc(F)cc2)cc2c1OCC(=O)N2
InChIKey: AMIFKUCPDVXAKP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 3.84, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): CCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: PDLOYUHTWCCRIM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 4.02, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): CCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: JWPRVWWCLUAMTI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 365.41, ALogP 4.41, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): Cc1nn(Cc2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: YBDHLGOMHTXGJP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.45, ALogP 5.04, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): Cc1nn(CCCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: LDBAVKBZAANCHX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.41, ALogP 3.38, HBA 5, HBD 2, PSA 76.38, QED 0.71
Compound (SMILES): Cc1nn(CCCCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: WGWRDPDTKTUFPK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 3.77, HBA 5, HBD 2, PSA 76.38, QED 0.62
Compound (SMILES): Cc1nn(Cc2ccccn2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: AZNSWMOAXXYNFT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 4.44, HBA 5, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): Cl.O=C1c2ccccc2CC1CN1CCCCC1
InChIKey: RAEAAEHPGNXREH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 229.32, ALogP 2.53, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CN(C)CC1Cc2c(cccc2C(F)(F)F)C1=O.Cl
InChIKey: YLCAZRABVFGKNI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 257.25, ALogP 2.62, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)CC(CN(C)C)C2=O.Cl
InChIKey: VKDUZBBWCRKSLA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 203.28, ALogP 1.91, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(CN(C)C)C2.Cl
InChIKey: BZPHQMITYNXLPV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 203.28, ALogP 1.91, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CN(C)CC1Cc2cc(Cl)ccc2C1=O.Cl
InChIKey: KJVPMUCLUYCGRK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 223.7, ALogP 2.26, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CN(C)CC1Cc2cc(Br)ccc2C1=O.Cl
InChIKey: FAKXBECUBMUQGR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 268.15, ALogP 2.37, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): COc1ccc2c(c1)CC(CN(C)C)C2=O.Cl
InChIKey: MBPSDRARPXJTLD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 219.28, ALogP 1.61, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C(=O)C(CN(C)C)C2.Cl
InChIKey: BQIARZCRUWEHMS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 219.28, ALogP 1.61, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C=C1Cc2cc(C)ccc2C1=O
InChIKey: QRZVXGAVEBRPCU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 158.2, ALogP 2.29, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): Cc1nn(Cc2cccnc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: VTQVJOGBGHAJPW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 4.44, HBA 5, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): Cc1nn(Cc2ccncc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: PDVABSXJIQYWMT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.44, ALogP 4.44, HBA 5, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CCCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: FQMFTUCSUZPVDH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.44, ALogP 4.8, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): Cc1nn(CC(C)C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: JGAKOXMSUKTZLQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 379.44, ALogP 4.65, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): Cc1nn(CCCC(F)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: NNXVNEVQUIYSKU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 433.4, ALogP 5.34, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): Cc1nn(CCNS(C)(=O)=O)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: SCVQQVJDGZGNKY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 2.54, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): Cc1nn(CCC#N)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: HUPHQPAIUGUHQA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.39, ALogP 3.91, HBA 5, HBD 1, PSA 79.94, QED 0.75
Compound (SMILES): Cc1nn(CC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: YPCPZZOTKIPGMW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.39, ALogP 3.62, HBA 5, HBD 2, PSA 76.38, QED 0.66
Compound (SMILES): Cc1nn(CC(F)(F)CCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: PEKALRYAPXRXBV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.41, ALogP 4.01, HBA 5, HBD 2, PSA 76.38, QED 0.62
Compound (SMILES): Cc1nn(CCC(C)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: AXLNGHICNRTHMP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.42, ALogP 5.04, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): Cc1nn(CCC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: OGSPIWHEYKHMLA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.41, ALogP 4.01, HBA 5, HBD 2, PSA 76.38, QED 0.62
Compound (SMILES): O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
InChIKey: DVVVOLSRHWJCHV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Mus musculus
UniProt: Q9DC28
Assay: Inhibition of GST-tagged mouse CK1delta transcription variant 1 mutant expressed in Escherichia coli at 37 degC for 2 hrs using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 80080 nM (pChEMBL 4.099999904632568)
Descriptors: MW 527.39, ALogP 4.74, HBA 8, HBD 3, PSA 127.46, QED 0.32
Compound (SMILES): COc1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIKey: KIXUMWAIYCKDQQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using alpha casein substrate by SDS-PAGE based autoradiography
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.28, ALogP 3.15, HBA 5, HBD 2, PSA 85.47, QED 0.76
Compound (SMILES): COc1cncc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIKey: HXESGMYSKDHCFX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 348.27, ALogP 2.54, HBA 6, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccn1
InChIKey: BUHKALAIXMRFQQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 348.27, ALogP 2.54, HBA 6, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIKey: SMLSSWCSSCTQSJ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 360.32, ALogP 3.2, HBA 5, HBD 2, PSA 79.48, QED 0.75
Compound (SMILES): CN(C)c1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccn1
InChIKey: VCOIFZFTTRCGTJ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 361.31, ALogP 2.6, HBA 6, HBD 2, PSA 92.37, QED 0.75
Compound (SMILES): O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cccc(OC(F)F)c1
InChIKey: MESYSWLGSUWXIQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 383.26, ALogP 3.74, HBA 5, HBD 2, PSA 85.47, QED 0.67
Compound (SMILES): COC(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIKey: ZBTJUODXIFKNPD-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.29, ALogP 2.92, HBA 6, HBD 2, PSA 102.54, QED 0.68
Compound (SMILES): O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cccc(-c2nnn[nH]2)c1
InChIKey: DRZUBQLBUDBSAP-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.29, ALogP 2.32, HBA 7, HBD 3, PSA 130.7, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
InChIKey: GUWQZSKMUJFZMM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 515.4, ALogP 5.44, HBA 6, HBD 3, PSA 109, QED 0.31
Compound (SMILES): CC[C@@H]1CN2CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C[C@H]7CCO
InChIKey: QAVRQLXVMMTXOP-NILLWRJDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 572.8, ALogP 5.26, HBA 5, HBD 1, PSA 33.19, QED 0.54
Compound (SMILES): CC[C@@H]1C[N+]2(C)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C[C@H]7CCO)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[I-].[I-]
InChIKey: MSWAYBGFOQYASG-SXEIMUORSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 602.87, ALogP 5.55, HBA 3, HBD 1, PSA 26.71, QED 0.47
Compound (SMILES): C=CC[N+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(CC=C)C[C@H]7CCO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)[C@H](CC)C2)[C@H]54)[C@@H]69.[Br-].[Br-]
InChIKey: IJIRRGHTZSHFPY-SKYHGZCBSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 654.94, ALogP 6.66, HBA 3, HBD 1, PSA 26.71, QED 0.27
Compound (SMILES): CC[C@@H]1CN2CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C[C@H]7CC
InChIKey: KBVQIFPNHGTIQV-NILLWRJDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 556.8, ALogP 6.29, HBA 4, HBD 0, PSA 12.96, QED 0.43
Compound (SMILES): CC[C@@H]1C[N+]2(C)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C[C@H]7CC)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[I-].[I-]
InChIKey: MCBVXLOPMMJBLS-SXEIMUORSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 586.87, ALogP 6.58, HBA 2, HBD 0, PSA 6.48, QED 0.37
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
InChIKey: AARSEFXVCWMMKV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 309.33, ALogP 1.86, HBA 4, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(CN(C)Cc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: FITQSJBSXMDHOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 448.55, ALogP 3.56, HBA 6, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O
InChIKey: YCWLFLYOMFXNRF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in CHO.K1 cells preincubated for 1 hr by radio-labelled [35S]-GTPgammaS binding assay in presence of 4% HSA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.51, ALogP 2.59, HBA 5, HBD 2, PSA 105.47, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(F)cc2)c(Cc2c3c(n(CC(=O)O)c2C)CCNC3=O)c1
InChIKey: OMVOUBZSSLHWBV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 15 mins by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 486.52, ALogP 2.74, HBA 6, HBD 2, PSA 114.7, QED 0.5
Compound (SMILES): Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)NC2=O
InChIKey: PVIRIKDEWLWATL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 (unknown origin) stably expressed in PGD2-stimulated CHO.K1 cells preincubated for 15 mins by radio-labelled [35S]-GTPgammaS binding assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 466.56, ALogP 3.37, HBA 5, HBD 2, PSA 105.47, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cccnc12)C(=O)C1CC1
InChIKey: CZGZFDOOOYDJSX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.44, ALogP 4.57, HBA 4, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1
InChIKey: BUAAXOZBOZWLJY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 445.44, ALogP 4.43, HBA 4, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)c(F)c1
InChIKey: OGIAVRWXUPYGGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 513.38, ALogP 3.52, HBA 8, HBD 0, PSA 94.39, QED 0.52
Compound (SMILES): O=C(NO)c1ccc2c(c1)CN(Cc1ccc(-c3cccc([N+](=O)[O-])c3)o1)CC2
InChIKey: PMFDRULHDRRWFP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 393.4, ALogP 3.53, HBA 6, HBD 2, PSA 108.85, QED 0.39
Compound (SMILES): O=C(NO)c1ccc2c(c1)C[C@@H](Nc1nccc(-c3cccnc3)n1)CC2
InChIKey: MWLFQRZKKHIDTM-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.4, ALogP 2.63, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3cccnc3)n1)CC2
InChIKey: MWLFQRZKKHIDTM-QGZVFWFLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.4, ALogP 2.63, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: DJVBNZMSHDWOSI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 551, ALogP 4.98, HBA 10, HBD 1, PSA 113.92, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: DYIMTVFKTDCCMM-XNNVEVGKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta-2 adrenergic receptor (unknown origin) expressed in CHOK1 cells by HTRF cAMP immunoassay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1721.17
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: KSKYRXFKNPXFGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN-1 (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 294.36, ALogP 2.24, HBA 6, HBD 2, PSA 89.61, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccc3[nH]ncc3c2)nc2cnccc12
InChIKey: PTOPXBFSXASLNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN-1 (unknown origin)
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 333.4, ALogP 2.72, HBA 6, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): c1cc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)nc2cn1
InChIKey: GMLKJSOWCKBKLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN-1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.38, ALogP 1.98, HBA 6, HBD 2, PSA 82.62, QED 0.58
Compound (SMILES): c1ccc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)nc2c1
InChIKey: RDSJJFGKRCBYRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN-1 (unknown origin)
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 330.4, ALogP 2.58, HBA 5, HBD 2, PSA 69.73, QED 0.59
Compound (SMILES): c1ccc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)cc2c1
InChIKey: ICYHTLOSQWNNMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN-1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.41, ALogP 3.19, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): NCCNc1nc(-c2ccc3[nH]ncc3c2)nc2ccccc12
InChIKey: PCKDJQQSQGGVGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN-1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 304.36, ALogP 2.54, HBA 5, HBD 3, PSA 92.51, QED 0.54
Compound (SMILES): NCCCNc1nc(-c2ccc3[nH]ncc3c2)nc2ccccc12
InChIKey: OXPOHIHQSLOUFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN-1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 2.93, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): CN1CCN(c2nc(-c3ccc4[nH]ncc4c3)nc3ccccc23)CC1
InChIKey: XLVYXNBKLGHFLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PKN-1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 2.92, HBA 5, HBD 1, PSA 60.94, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)cnc2-c2ccccc2)nc1OC
InChIKey: RONPUQMRCFZQLJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.5, ALogP 4.46, HBA 6, HBD 1, PSA 86.23, QED 0.46