lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1(O)CCC(F)(F)CC1)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIKey: KKZWAGTUJSFJEL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.8, ALogP 3.61, HBA 4, HBD 2, PSA 75.11, QED 0.82
Compound (SMILES): NC(Cc1nonc1O)C(=O)O
InChIKey: LSAPTLMISILBOS-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 173.13, ALogP -1.27, HBA 6, HBD 3, PSA 122.47, QED 0.52
Compound (SMILES): NC(CCc1nonc1O)C(=O)O
InChIKey: NIIZJWKMASWSHZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat iGluR5 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 187.16, ALogP -0.88, HBA 6, HBD 3, PSA 122.47, QED 0.56
Compound (SMILES): NC(CCCc1nonc1O)C(=O)O
InChIKey: JYPYAECWCSLQCE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat iGluR5 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 201.18, ALogP -0.49, HBA 6, HBD 3, PSA 122.47, QED 0.59
Compound (SMILES): C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-CYBMUJFWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase activity assay
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 313.41, ALogP 2.18, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-ZDUSSCGKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase activity assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 313.41, ALogP 2.18, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: GVGOZYJHWUIVHV-CYBMUJFWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase activity assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 319.45, ALogP 2.59, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: GVGOZYJHWUIVHV-ZDUSSCGKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase activity assay
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 319.45, ALogP 2.59, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(F)c3)ccc2CCC(=O)O)c1
InChIKey: JZCWPRMKQDJDBN-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 491.6, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3Cl)ccc2CCC(=O)O)c1
InChIKey: MXQJLUASAXQHCM-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(Cl)c3)ccc2CCC(=O)O)c1
InChIKey: VSONIJBYVAGXHF-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3C)ccc2CCC(=O)O)c1
InChIKey: PUQCPIMXFYPCIE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 487.64, ALogP 6.73, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): Cc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: OXPLZKSKLWBEIM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 334.38, ALogP 2.13, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CSc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: UNZVQIJLQQYQLN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.45, ALogP 2.54, HBA 7, HBD 2, PSA 98.72, QED 0.69
Compound (SMILES): CNc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: QXAKKDDDYAESLJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 349.4, ALogP 1.86, HBA 7, HBD 3, PSA 110.75, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3F)ncc1CC2
InChIKey: OYDGHJTZNAFKAQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 338.35, ALogP 1.96, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CC(C)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: ANAAVHLLZPPWCU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.44, ALogP 2.94, HBA 6, HBD 2, PSA 98.72, QED 0.74
Compound (SMILES): CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: QZZUEBNBZAPZLX-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at adrenergic beta2 receptor in human A431 cells assessed as elevation of cAMP level
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 392.5, ALogP 3.15, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): Cc1ccccc1Cc1cc2c(Nc3cccc(Br)c3)nc(N)nc2[nH]1
InChIKey: KMDRWXNIHZDMQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 phosphorylation in human A498 cells after 10 mins by FLISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.3, ALogP 4.95, HBA 4, HBD 3, PSA 79.62, QED 0.45
Compound (SMILES): COc1ccc(OC)c(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)c1
InChIKey: SMXAGMTVWRGJRI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation in human SF539 cells after 10 mins by FLISA
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.33, ALogP 4.65, HBA 6, HBD 3, PSA 98.08, QED 0.39
Compound (SMILES): Cn1cc2c(NC(=O)c3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: QFBYVTZHJZITCY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at adenosine A3 receptor in human U87MG cells assessed as inhibition of Cl-IB-MECA-mediated ERK1/2 phosphorylation after 30 mins by ELISA
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 329.36, ALogP 3.28, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(C)cc23)cc1
InChIKey: YEHUDYLWUFJTMH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at adenosine A3 receptor in human U87MG cells assessed as inhibition of Cl-IB-MECA-mediated ERK1/2 phosphorylation after 30 mins by ELISA
Measurement: IC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 359.39, ALogP 3.29, HBA 6, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)CC(C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@@H](C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-GFCCVEGCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@H](C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-LBPRGKRZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)CC(C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@@H](C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-GFCCVEGCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): COc1ccccc1OCc1ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c2cc(C)cc(C)c2)c1
InChIKey: QZNQZQBZJIZFSU-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 503.64, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: RTNUVYOOKJGYIN-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 498.62, ALogP 6.29, HBA 4, HBD 2, PSA 99.42, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(F)cc3F)ccc2CCC(=O)O)c1
InChIKey: ANXDYLMRCATVOP-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIKey: WJWSOMYLMUTCOD-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Oc3ccccc3)ncc1CC2
InChIKey: GYDZFEKAOMUPJL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 3.61, HBA 7, HBD 2, PSA 107.95, QED 0.52
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3cccc(F)c3)C3=C(N=4)c4ccccc4CC3)o2)c1
InChIKey: CKYGAKWJAJKWCA-PKAZHMFMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 548.6, ALogP 5.42, HBA 6, HBD 1, PSA 84.8, QED 0.33
Compound (SMILES): Cc1cc(C)nc(NC(=N)NCCc2c[nH]c3ccccc23)n1
InChIKey: LRXTUBHKBZJFDW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 11631 nM (pChEMBL 4.929999828338623)
Descriptors: MW 308.39, ALogP 2.75, HBA 3, HBD 4, PSA 89.48, QED 0.44
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12)c1ccccc1
InChIKey: ACNFYYUXBQGWQL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation treated 15 mins before NECA challenge measured after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 405.46, ALogP 4.79, HBA 5, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@H](C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-LBPRGKRZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase activity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@H](CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIKey: WJWSOMYLMUTCOD-MHZLTWQESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(C)cc3C)ccc2CCC(=O)O)c1
InChIKey: CYIIEWIFYTVIKR-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 501.67, ALogP 7.03, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cc(C)ccc3C)ccc2CCC(=O)O)c1
InChIKey: CZGCGANYIFZAMH-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 501.67, ALogP 7.03, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccnc3)ccc2CCC(=O)O)c1
InChIKey: GHYYWBKTACZBAG-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 474.6, ALogP 5.81, HBA 4, HBD 2, PSA 88.52, QED 0.37
Compound (SMILES): COc1ccc(C2C3=C(N=c4s/c(=C\c5ccc(-c6cccc(C(=O)O)c6)o5)c(=O)n42)c2ccccc2CC3)cc1
InChIKey: DBYLEOXAIOCNPC-VEILYXNESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-labeled BH3 peptide from human Bcl-XL after 1 hr by fluorescence polarization assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 560.63, ALogP 5.29, HBA 7, HBD 1, PSA 94.03, QED 0.32
Compound (SMILES): COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(-c6cccc(C(=O)O)c6)o5)c(=O)n42)c2ccccc2CC3)c1
InChIKey: WWKCRBRPVCWAEM-VEILYXNESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 560.63, ALogP 5.29, HBA 7, HBD 1, PSA 94.03, QED 0.32
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12)c1cccc(Cl)c1
InChIKey: RUGZBPYNBAVRIW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation treated 15 mins before NECA challenge measured after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 1327 nM (pChEMBL 5.880000114440918)
Descriptors: MW 439.91, ALogP 5.45, HBA 5, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
InChIKey: RPQTVLZPPZHYEE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation treated 15 mins before NECA challenge measured after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 420.48, ALogP 5.19, HBA 5, HBD 2, PSA 84.73, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(Cc4ccccc4)cc23)cc1
InChIKey: BXXPBGFODJITOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation treated 15 mins before NECA challenge measured after 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 1467 nM (pChEMBL 5.829999923706055)
Descriptors: MW 450.5, ALogP 5.19, HBA 6, HBD 2, PSA 93.96, QED 0.37
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccnc3C)ccc2CCC(=O)O)c1
InChIKey: ORYAFYAAIMJZEZ-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 488.63, ALogP 6.12, HBA 4, HBD 2, PSA 88.52, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(C)nc3)ccc2CCC(=O)O)c1
InChIKey: TYLXQEQRZMFKDE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 488.63, ALogP 6.12, HBA 4, HBD 2, PSA 88.52, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: XNTSBVOETDBBMR-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.59, ALogP 6.63, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIKey: BSISWJVFEHGQBT-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 495.57, ALogP 6.91, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3N)ncc1CC2
InChIKey: DPROZSHCTFNYSW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 2497 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.37, ALogP 1.4, HBA 7, HBD 3, PSA 124.74, QED 0.62
Compound (SMILES): CC(=O)Nc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: KNXOPPMRMUDBIP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.41, ALogP 1.78, HBA 7, HBD 3, PSA 127.82, QED 0.64
Compound (SMILES): CC(=O)c1c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cccc1N1CCN(C)CC1
InChIKey: AWRGMQGBSTVGKQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 1.77, HBA 9, HBD 2, PSA 122.27, QED 0.55
Compound (SMILES): CC(=O)c1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: BNGFMEOSJHFCLA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 1.77, HBA 9, HBD 2, PSA 122.27, QED 0.55
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: NEWJJWLCFFPYAA-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.64, ALogP 7.25, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: KQHUNKWLYGBOGY-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 484.6, ALogP 6.5, HBA 4, HBD 2, PSA 99.42, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIKey: QWCPLYYGSMWKHF-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 494.58, ALogP 6.86, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): Cc1cc(C)cc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: VPHANUYHALYOJJ-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.66, ALogP 7.2, HBA 3, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
InChIKey: UNRCMCRRFYFGFX-TYPNBTCFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 336.4, ALogP 0.74, HBA 3, HBD 3, PSA 94.4, QED 0.64
Compound (SMILES): CC(=O)c1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: ZVEYLHVRYMGPSI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 1.77, HBA 9, HBD 2, PSA 122.27, QED 0.55
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: JETXRGKNZYUPEF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(CC(=S)N2CCOCC2)cc1
InChIKey: XYZSOKXVIIHPFL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.35, ALogP 1.9, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: YRZUQVSDZQNFBE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 483.61, ALogP 6.45, HBA 4, HBD 3, PSA 102.22, QED 0.31
Compound (SMILES): Cc1cccc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: ZZJHRDCBOAXDCW-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 472.63, ALogP 6.89, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): Cc1ccc(CC(=S)N2CCOCC2)cc1
InChIKey: MLMDFWXUVWJOQH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 235.35, ALogP 2.2, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: HANSDZYCOLAKRO-VMPITWQZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CCOC(=O)C1(C(=O)OCC)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: SLOGBMJEHQPRAF-OLGNUNBWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 492.04 nM (pChEMBL 6.309999942779541)
Descriptors: MW 532.68, ALogP 5.35, HBA 6, HBD 2, PSA 93.06, QED 0.4
Compound (SMILES): CC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: DLSWVRDRLFHXKU-JTODZQAJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transactivation of human ERalpha expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 335.74 nM (pChEMBL 6.46999979019165)
Descriptors: MW 472.63, ALogP 5.4, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1.N.N
InChIKey: GAQWEBYIOMWWHZ-ZJWYQBPBSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of UDP-glucose-induced [35S]GTPgammaS binding after 30 mins by rapid filtration assay
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): CCOC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: MHEQZALMUWNYOD-RECUOTGHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 319.15 nM (pChEMBL 6.5)
Descriptors: MW 502.65, ALogP 5.37, HBA 5, HBD 2, PSA 83.83, QED 0.43
Compound (SMILES): CCOC(=O)C1(C#N)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: VHDBCHPCPSSSIK-IXMNQFGQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 53.58 nM (pChEMBL 7.269999980926514)
Descriptors: MW 485.62, ALogP 5.31, HBA 5, HBD 2, PSA 90.55, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2Cc3ccc([C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc3C2)cc1
InChIKey: UVDRINLTAKNYIE-UZGUBXJASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transactivation of human ERalpha expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 92.04 nM (pChEMBL 7.039999961853027)
Descriptors: MW 543.73, ALogP 6.15, HBA 4, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc2c(c1)COC2
InChIKey: JWBDNWNLHQUHKB-PUHDZGQXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transactivation of human ERalpha expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 35.97 nM (pChEMBL 7.440000057220459)
Descriptors: MW 390.52, ALogP 5.17, HBA 3, HBD 2, PSA 49.69, QED 0.71
Compound (SMILES): CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIKey: ZDACFCFMMWTLTA-STBZDDNXSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human Abl after 40 mins in presence of [gamma33P-ATP] by scintillation counting
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 375.42, ALogP 1.88, HBA 7, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(N)scc12
InChIKey: ZNIHIXSCVLASQI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the fibrillation of the Beta-Amyloid Protein Fragment, A-beta 1-42. (Class of assay: confirmatory) [Related pubchem assays: 1460, 1468 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 349.8, ALogP 2.86, HBA 7, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: LILGMDXLRPEBNH-HFZDXXHNSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated IL2 mRNA level in SEB-stimulated human whole blood measured after 6 hrs post stimulation by RT-PCR analysis
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 536.38, ALogP 4.4, HBA 6, HBD 1, PSA 117.84, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13
InChIKey: JUKPWJGBANNWMW-VWBFHTRKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.5, ALogP 3.12, HBA 6, HBD 0, PSA 82.2, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: YXPRKGBMFPQBDH-QGZVFWFLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 388.42, ALogP 3.34, HBA 7, HBD 1, PSA 107.77, QED 0.48
Compound (SMILES): C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: HPHXKNOXVBFETI-SHCCRYCOSA-N
Target: Eukaryotic initiation factor 4A-II (SINGLE PROTEIN), Homo sapiens
UniProt: Q14240
Assay: Inhibition of eIF4G-induced eIF4A2 (unknown origin) RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 462.67, ALogP 4.27, HBA 5, HBD 3, PSA 79.15, QED 0.5
Compound (SMILES): CCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: XCLOVJZYWDYYRT-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 349.39, ALogP 2.9, HBA 7, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(F)cc2Cl)C(C(=O)OC(C)(C)C)=C(C)N1
InChIKey: MPFVEJCVRPLSQN-QGZVFWFLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.83, ALogP 4.58, HBA 4, HBD 1, PSA 62.12, QED 0.78
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCS(N)(=O)=O
InChIKey: DSIHXMZSDDJEHM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR expressed in human HeLa cells co-transfected with MMTV-Luc-Hyg after 48 hrs by transient-luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.91, ALogP 1.6, HBA 5, HBD 1, PSA 107.5, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)[nH]n1
InChIKey: FIWRNZMEMMAYAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 497.68, ALogP 7.8, HBA 4, HBD 3, PSA 112.15, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)O)[nH]n1
InChIKey: IPYSLWNCHIOLRH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 503.71, ALogP 7.87, HBA 5, HBD 3, PSA 112.15, QED 0.13
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: PDZNLJVWUYVZLD-AYOQOUSVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 315.5, ALogP 5.17, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IGJNFEGERSIBAW-VOQZNFBZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 stably expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium level by Fluo-4NW probe based fluorescence assay
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 335.49, ALogP 5.54, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: ALKDPZDQOKEMAM-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 473.61, ALogP 6.42, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): CC1(C)C=Cc2cc3c(cc2O1)OC[C@H]1c2ccc(O)cc2O[C@@H]31
InChIKey: OGFFMQWYZCTXCM-KXBFYZLASA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Noncompetitive inhibition of Clostridium perfringens neuraminidase
Measurement: Ki = 21740 nM (pChEMBL 4.659999847412109)
Descriptors: MW 322.36, ALogP 4.19, HBA 4, HBD 1, PSA 47.92, QED 0.79
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(Cl)cc1
InChIKey: LQMWNKHHGRDBKL-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.84, ALogP 4.53, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(C(C)(C)C)c1
InChIKey: WYHPJJBMQPXVMG-AYOQOUSVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 331.5, ALogP 5.53, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(C(C)(C)C)cc1
InChIKey: NYAAVALHCMHJEL-AYOQOUSVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 331.5, ALogP 5.53, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(-c2ccccc2)c1
InChIKey: HMVLUWSEBMKRRF-VOQZNFBZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 351.49, ALogP 5.9, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(Cl)c1
InChIKey: ZJBABWPUQUKCOM-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 309.84, ALogP 4.89, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(Cl)cc1
InChIKey: PWGMGXOCMBFCFO-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.84, ALogP 4.89, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCc1ccccc1
InChIKey: RGZZCZQQPNJCPO-DHZHZOJOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.28, ALogP 3.15, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIKey: KKIBGZAKMLYCDQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.17, ALogP 5.94, HBA 4, HBD 3, PSA 79.62, QED 0.35
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1CC2
InChIKey: XCPQKGPAGJNOBL-XYGWBWBKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Displacement of FITC-labeled BH3 peptide from GST-tagged mouse Mcl1 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 524.6, ALogP 3.79, HBA 7, HBD 1, PSA 90.12, QED 0.41
Compound (SMILES): CCCC1=C(C(=O)OCC)[C@H](c2ccnc3ccccc23)C(C#N)=C(C)N1
InChIKey: LIHLXWYJHXJFEM-HXUWFJFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 4.34, HBA 5, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): COc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: XEMJTISGDXHELX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 350.38, ALogP 1.83, HBA 7, HBD 2, PSA 107.95, QED 0.74
Compound (SMILES): COc1ccc(C2C3=C(N=c4s/c(=C\c5ccc(OCc6cccc(C(=O)O)c6)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1
InChIKey: GNFYUMDTXAXKFG-RGXNXFOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-labeled BH3 peptide from human Bcl-XL after 1 hr by fluorescence polarization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 630.72, ALogP 5.61, HBA 8, HBD 1, PSA 99.35, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1
InChIKey: NEQSWPCDHDQINX-MRXNPFEDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to recombinant wild-type human pancreatic glucokinase expressed in Escherichia coli K-12 by isothermal titration calorimetry in presence of 200 mM glucose
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.52, ALogP 3.85, HBA 5, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): O=C(NCC1(O)CCC(F)(F)CC1)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIKey: KKZWAGTUJSFJEL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A-804598 from human P2X7 receptor expressed in HEK293 cell membrane by in vitro binding assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.8, ALogP 3.61, HBA 4, HBD 2, PSA 75.11, QED 0.82
Compound (SMILES): NC(Cc1nonc1O)C(=O)O
InChIKey: LSAPTLMISILBOS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat iGluR5 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 173.13, ALogP -1.27, HBA 6, HBD 3, PSA 122.47, QED 0.52
Compound (SMILES): NC(CCc1nonc1O)C(=O)O
InChIKey: NIIZJWKMASWSHZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from rat iGluR7 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 187.16, ALogP -0.88, HBA 6, HBD 3, PSA 122.47, QED 0.56
Compound (SMILES): NC(CCCc1nonc1O)C(=O)O
InChIKey: JYPYAECWCSLQCE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat NR1/NR2A receptor expressed in BHK21 cells assessed as inhibition of (S)-Glu-induced intracellular calcium levels by FLIPR assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 201.18, ALogP -0.49, HBA 6, HBD 3, PSA 122.47, QED 0.59
Compound (SMILES): C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 and RGS4 by steady-state GTPase activity assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 313.41, ALogP 2.18, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 and RGS4 by steady-state GTPase activity assay
Measurement: EC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 313.41, ALogP 2.18, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: GVGOZYJHWUIVHV-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai, Gbeta1gamma2 and RGS4 by steady-state GTPase activity assay
Measurement: EC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 319.45, ALogP 2.59, HBA 3, HBD 4, PSA 93.66, QED 0.35