lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H]1CN(C)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)cc(C#N)nc3C)CC1)CC2
InChIKey: LLQOAGQUGSEMLC-QFIPXVFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.67, ALogP 4.29, HBA 6, HBD 0, PSA 89.77, QED 0.61
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)cc(=O)oc3C)CC1)CC2
InChIKey: UOIXIUCTWQNZPK-SANMLTNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 571.76, ALogP 4.77, HBA 7, HBD 0, PSA 92.53, QED 0.47
Compound (SMILES): CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)nc(C(F)(F)F)nc3C)CC1)CC2
InChIKey: PBBNAVGXBQDIMO-VWLOTQADSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 623.76, ALogP 5.63, HBA 7, HBD 0, PSA 88.1, QED 0.39
Compound (SMILES): CCCC[C@H]1CN(CC2CCC(F)(F)CC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
InChIKey: ZOUBVRYFOBAGOI-SANMLTNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 589.77, ALogP 6.01, HBA 6, HBD 0, PSA 78.87, QED 0.39
Compound (SMILES): CCCC[C@H]1CN(CC2CCCCO2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ccnc3C)CC1)CC2
InChIKey: VQXGQXVCZKFEQP-QBHOUYDASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 554.78, ALogP 5.36, HBA 6, HBD 0, PSA 75.21, QED 0.45
Compound (SMILES): O=C(O)CCC1(c2ccc(C(F)(F)F)cc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: TVNCLEMLTQVHDY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.88, ALogP 5.79, HBA 2, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2ccncc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: JIXUFNPVCLBVDU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): O=C(O)CCC1(c2cccnc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: BTNSKYZYJVZFJC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): O=C(O)CCC1(c2ccccn2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: IXTGDXLZCDARRX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 387.87, ALogP 4.17, HBA 3, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): CC(N)Cc1ccc(Sc2ccccc2)cc1
InChIKey: FPOOXERVBCKPAG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 14330 nM (pChEMBL 4.840000152587891)
Descriptors: MW 243.38, ALogP 3.73, HBA 2, HBD 1, PSA 26.02, QED 0.89
Compound (SMILES): CCSc1ccc(CC(C)NC)cc1
InChIKey: LCGABASJFJNHGF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 209.36, ALogP 2.95, HBA 2, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CCNC(C)Cc1ccc(SCC)cc1
InChIKey: UKMQZNZTCNFILP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 223.38, ALogP 3.34, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCSc1ccc(CC(C)NO)cc1
InChIKey: JDIRZPZVUPWDQO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 211.33, ALogP 2.71, HBA 3, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): CCSc1ccc(CC(C)N(C)O)cc1
InChIKey: RMYDTRNCYJXIEA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 1575 nM (pChEMBL 5.800000190734863)
Descriptors: MW 225.36, ALogP 3.05, HBA 3, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CCSc1ccc(CC(N)CC)cc1
InChIKey: PCPVEGXNPCSDGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 209.36, ALogP 3.08, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CCNC(CC)Cc1ccc(SCC)cc1
InChIKey: FXAXBZLCZVSQJT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 1804 nM (pChEMBL 5.739999771118164)
Descriptors: MW 237.41, ALogP 3.73, HBA 2, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CCSc1ccc(CC(CC)NC)cc1
InChIKey: RJYPFIMVTHGQEH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.38, ALogP 3.34, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCSc1ccc(CC(CC)NO)cc1
InChIKey: HZILCAQYLMPMJC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 1446 nM (pChEMBL 5.840000152587891)
Descriptors: MW 225.36, ALogP 3.1, HBA 3, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCC3CCCCC3)nc3ccsc23)s1
InChIKey: ZUIYNLUWOGEEJV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.53, ALogP 5.28, HBA 6, HBD 1, PSA 54.88, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCc3ccccc3)nc3ccsc23)s1
InChIKey: XNBQOSFSDAUEQP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 5577 nM (pChEMBL 5.25)
Descriptors: MW 365.48, ALogP 4.9, HBA 6, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)c2nc(NC(C)c3ccccc3)nc3ccsc23)s1
InChIKey: MLKMPNVJTQCFQV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 379.51, ALogP 5.47, HBA 6, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCc3ccccn3)nc3ccsc23)s1
InChIKey: LOSMYLFZBAOMKI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 366.47, ALogP 4.3, HBA 7, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCc3cccnc3)nc3ccsc23)s1
InChIKey: KGXPCXWPSGPYLH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 366.47, ALogP 4.3, HBA 7, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
InChIKey: ZKMNUMMKYBVTFN-HNNXBMFYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.41, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: ZIHIDNWPEZFEMR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 215.22, ALogP 1.21, HBA 6, HBD 1, PSA 82.76, QED 0.66
Compound (SMILES): CC(C)n1c(-c2nonc2N)nc2ccccc21
InChIKey: OOQLAKYHQPZMKP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 243.27, ALogP 2.25, HBA 6, HBD 1, PSA 82.76, QED 0.75
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CC1
InChIKey: YJNUPBNOZDKQMS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 241.25, ALogP 2, HBA 6, HBD 1, PSA 82.76, QED 0.74
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CCC1
InChIKey: YOPFBPOFMONRKA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 255.28, ALogP 2.39, HBA 6, HBD 1, PSA 82.76, QED 0.76
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CCCC1
InChIKey: VHQHJGLYTLVYKC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 269.31, ALogP 2.78, HBA 6, HBD 1, PSA 82.76, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: SEXGAQMXFSGJIP-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 2701 nM (pChEMBL 5.570000171661377)
Descriptors: MW 423.56, ALogP 0.75, HBA 7, HBD 1, PSA 110.74, QED 0.55
Compound (SMILES): CCNN(CC(=O)N1CSC[C@H]1C#N)C1CCN(S(C)(=O)=O)CC1.Cl
InChIKey: YBNJVYORSRSRNI-BTQNPOSSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 3755 nM (pChEMBL 5.420000076293945)
Descriptors: MW 375.52, ALogP -0.34, HBA 7, HBD 1, PSA 96.75, QED 0.63
Compound (SMILES): CC1CCC(C(=O)N2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: XRJDJAYTZXYAGE-GCHSOCNYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 393.56, ALogP 1.4, HBA 6, HBD 1, PSA 93.67, QED 0.57
Compound (SMILES): CC(=O)N1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1.O=C(O)C(F)(F)F
InChIKey: IPXBPJAIZRYWFB-UTONKHPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 1534 nM (pChEMBL 5.809999942779541)
Descriptors: MW 311.41, ALogP -0.4, HBA 6, HBD 1, PSA 93.67, QED 0.56
Compound (SMILES): c1ccc2[nH]c(Nc3ncc(CCNc4ncnc5ccsc45)s3)nc2c1
InChIKey: CPSQBCZJMZEPOE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.5, ALogP 4.42, HBA 8, HBD 3, PSA 91.41, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc2nc(Nc3ncc(CCNc4ncnc5ccsc45)s3)[nH]c2c1
InChIKey: FNECROKREKHEJS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 461.5, ALogP 5.44, HBA 8, HBD 3, PSA 91.41, QED 0.31
Compound (SMILES): c1cc(CNc2ncnc3ccsc23)cc(Nc2nc3ccccc3[nH]2)c1
InChIKey: RDXHPHYQWFZWFU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 372.46, ALogP 4.92, HBA 6, HBD 3, PSA 78.52, QED 0.41
Compound (SMILES): c1cc(CCNc2ncnc3ccsc23)cc(Nc2nc3ccccc3[nH]2)c1
InChIKey: FJDQZJBNKGQPBZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.48, ALogP 4.97, HBA 6, HBD 3, PSA 78.52, QED 0.38
Compound (SMILES): c1ccc2[nH]c(Nc3ccc(CNc4ncnc5ccsc45)cc3)nc2c1
InChIKey: YJFJMXKJYADSPR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.46, ALogP 4.92, HBA 6, HBD 3, PSA 78.52, QED 0.41
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: ZHUOOEGSSFNTNP-JMKDMENQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.61, ALogP 4.57, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: DLYVTEULDNMQAR-SRNOMOOLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.61, ALogP 3.54, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): O=C(O)CCC1(c2ccc(-c3ccccc3)cc2)CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIKey: WFKBKGKEWUKRGP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.53, ALogP 6.68, HBA 3, HBD 2, PSA 78.87, QED 0.37
Compound (SMILES): CCSc1ccc(CC(CC)N(C)O)cc1
InChIKey: TYSYFEFPDPHUTN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 2003 nM (pChEMBL 5.699999809265137)
Descriptors: MW 239.38, ALogP 3.44, HBA 3, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): CCC(N)Cc1ccc(SC)cc1
InChIKey: DTEDVKORISMLCH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 195.33, ALogP 2.69, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CCC(Cc1ccc(SC)cc1)NC
InChIKey: JMLCRWOWZIZAEU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 209.36, ALogP 2.95, HBA 2, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CCNC(CC)Cc1ccc(SC)cc1
InChIKey: DVPCSQHSLVMBEG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 223.38, ALogP 3.34, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCCNC(CC)Cc1ccc(SC)cc1
InChIKey: BVNCGPDTVNALJQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 237.41, ALogP 3.73, HBA 2, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CCC(Cc1ccc(SC)cc1)NC(C)C
InChIKey: JPJSEWJNHDIYAS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 1939 nM (pChEMBL 5.710000038146973)
Descriptors: MW 237.41, ALogP 3.73, HBA 2, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CCC(Cc1ccc(SC)cc1)NC1CC1
InChIKey: WWIGSCWWTFIJCJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 235.4, ALogP 3.48, HBA 2, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): C#CCNC(CC)Cc1ccc(SC)cc1
InChIKey: LQQBIFPYEKWTOI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 233.38, ALogP 2.95, HBA 2, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): CCC(Cc1ccc(SC)cc1)NCCOC
InChIKey: YSKUUCVOZDYOHE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 2821 nM (pChEMBL 5.550000190734863)
Descriptors: MW 253.41, ALogP 2.97, HBA 3, HBD 1, PSA 21.26, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCc3ccncn3)nc3ccsc23)s1
InChIKey: SFYCKRAOKBZQQD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 367.46, ALogP 3.69, HBA 8, HBD 1, PSA 80.66, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)c2nc(NC(=O)c3cccnc3)nc3ccsc23)s1
InChIKey: RMNYIORRJFTYKB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 380.45, ALogP 3.94, HBA 7, HBD 1, PSA 84.84, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCCc3ccccn3)nc3ccsc23)s1
InChIKey: WBCAKXYDAUCZDG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 380.5, ALogP 4.34, HBA 7, HBD 1, PSA 67.77, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCCc3cccnc3)nc3ccsc23)s1
InChIKey: MAZVDJYDWJAHPI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 380.5, ALogP 4.34, HBA 7, HBD 1, PSA 67.77, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)c2nc(N(C)Cc3cccnc3)nc3ccsc23)s1
InChIKey: VVLORNBXNONRLN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 4142 nM (pChEMBL 5.380000114440918)
Descriptors: MW 380.5, ALogP 4.32, HBA 7, HBD 0, PSA 58.98, QED 0.48
Compound (SMILES): Cc1c(C)c2cc3c(C)coc3cc2oc1=O
InChIKey: AKNNLKCBKRCSFS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1C1CCCCC1
InChIKey: BCODCVMBVICQAV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 283.34, ALogP 3.17, HBA 6, HBD 1, PSA 82.76, QED 0.78
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC1CC1
InChIKey: LLDVRUBUBPSOMY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 255.28, ALogP 2.08, HBA 6, HBD 1, PSA 82.76, QED 0.77
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC1CCC1
InChIKey: AYGAZNIMFAQJIL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 269.31, ALogP 2.47, HBA 6, HBD 1, PSA 82.76, QED 0.79
Compound (SMILES): CC(C)Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: NYUVVVDGKCTKKF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 257.3, ALogP 2.32, HBA 6, HBD 1, PSA 82.76, QED 0.78
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1-c1ccccc1
InChIKey: DYLCISDYRDBFBG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 277.29, ALogP 2.66, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): N#Cc1ccccc1-n1c(-c2nonc2N)nc2ccccc21
InChIKey: SJKMNGCMFFYLLG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 302.3, ALogP 2.53, HBA 7, HBD 1, PSA 106.55, QED 0.61
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(C(=O)c2cccc(Cl)c2Cl)CC1.O=C(O)C(F)(F)F
InChIKey: HBSJVMJVXYNMDW-BTQNPOSSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 1793 nM (pChEMBL 5.75)
Descriptors: MW 442.37, ALogP 2.2, HBA 6, HBD 1, PSA 93.67, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)N1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1.O=C(O)C(F)(F)F
InChIKey: YHTDZMZXQHTRDM-BTQNPOSSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 4149 nM (pChEMBL 5.380000114440918)
Descriptors: MW 353.49, ALogP 0.62, HBA 6, HBD 1, PSA 93.67, QED 0.59
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(C(=O)Cc2cccnc2)CC1.O=C(O)C(F)(F)F
InChIKey: HMIMVYKNDFMBJQ-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 388.5, ALogP 0.22, HBA 7, HBD 1, PSA 106.56, QED 0.57
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(C(=O)CN2CCOCC2)CC1.O=C(O)C(F)(F)F
InChIKey: MXPKFRTWRAYMCZ-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 396.52, ALogP -1.09, HBA 8, HBD 1, PSA 106.14, QED 0.46
Compound (SMILES): c1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIKey: NCBGQRJCNZUAKT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 386.48, ALogP 4.97, HBA 6, HBD 3, PSA 78.52, QED 0.38
Compound (SMILES): c1cnc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIKey: VICXAGACZIEFMG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 387.47, ALogP 4.36, HBA 7, HBD 3, PSA 91.41, QED 0.4
Compound (SMILES): c1cc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2cn1
InChIKey: IOYLPOUSBKYTPC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.47, ALogP 4.36, HBA 7, HBD 3, PSA 91.41, QED 0.4
Compound (SMILES): Cn1c(Nc2ccc(CCNc3ncnc4ccsc34)cc2)nc2ccccc21
InChIKey: KEOVIOTXXBEWRT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.51, ALogP 4.98, HBA 7, HBD 2, PSA 67.66, QED 0.42
Compound (SMILES): c1ccc2oc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIKey: STXFSYACLJLVGM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.47, ALogP 5.23, HBA 7, HBD 2, PSA 75.87, QED 0.42
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)O
InChIKey: QYYKWTUUCOTGNS-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1,10-phenanthroline-induced HIF1 activation incubated for 30 mins prior to 1,10-phenanthroline-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.03, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: DBMJZOMNXBSRED-OQLLNIDSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): Cc1cc(N2CCN(C)CC2)n2nc(-c3ccc(Cl)cc3)nc2n1
InChIKey: NBVBJTYUHRBBTF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 342.83, ALogP 2.5, HBA 6, HBD 0, PSA 49.56, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)N(/C=C/c2ccc(O)cc2)C1=O
InChIKey: WXHLWIZGEJEWKS-CRALRDPISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 317.35, ALogP 0.55, HBA 4, HBD 5, PSA 131.54, QED 0.23
Compound (SMILES): N=C(N)NCC/C=C1\NC(=O)N(/C=C/c2ccc(O)cc2)C1=O
InChIKey: BRHUBARRWPTWNX-MMYPVXKMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 315.33, ALogP 0.67, HBA 4, HBD 5, PSA 131.54, QED 0.18
Compound (SMILES): COc1ccc(/C=C/N2C(=O)N/C(=C\CCNC(=N)N)C2=O)cc1
InChIKey: OIBAUBRNXIHMBQ-RMLQCRNUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 receptor (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 329.36, ALogP 0.97, HBA 4, HBD 4, PSA 120.54, QED 0.2
Compound (SMILES): CCC(Cc1ccc(SC)cc1)NO
InChIKey: HJFQUPKLSAEIPC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 211.33, ALogP 2.71, HBA 3, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): CCC(Cc1ccc(SC)cc1)N(C)OC
InChIKey: LATQSQSLSPUYSC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 239.38, ALogP 3.22, HBA 3, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CCC(N)c1ccc(SC)cc1
InChIKey: XPXSFFZVSDWNTP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 181.3, ALogP 2.82, HBA 2, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)c2nc(NC(C)c3ccccn3)nc3ccsc23)s1
InChIKey: HCLCMAAQZWVUMV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.5, ALogP 4.86, HBA 7, HBD 1, PSA 67.77, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)c2nc(NC(C)c3cccnc3)nc3ccsc23)s1
InChIKey: IRZLOJUOCLXRAI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.5, ALogP 4.86, HBA 7, HBD 1, PSA 67.77, QED 0.5
Compound (SMILES): O=C(c1ccc(Cl)s1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: GOAWFLXHUPCGQK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 386.89, ALogP 4.64, HBA 7, HBD 1, PSA 67.77, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCc3cccnc3)nc3ccsc23)o1
InChIKey: VVZRKEKBQLITNW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 350.4, ALogP 3.83, HBA 7, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): O=C(c1cccs1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: SOTGHKFMWIRWIT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 352.44, ALogP 3.99, HBA 7, HBD 1, PSA 67.77, QED 0.55
Compound (SMILES): Cc1oc2cc3oc(=O)ccc3cc2c1C
InChIKey: SXACOUILNSSCPR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 214.22, ALogP 3.16, HBA 3, HBD 0, PSA 43.35, QED 0.54
Compound (SMILES): N#Cc1cccc(-n2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: DYVOSGSPMIJGSF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.3, ALogP 2.53, HBA 7, HBD 1, PSA 106.55, QED 0.61
Compound (SMILES): N#Cc1ccc(-n2c(-c3nonc3N)nc3ccccc32)cc1
InChIKey: SGHQPTXSHFASJK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.3, ALogP 2.53, HBA 7, HBD 1, PSA 106.55, QED 0.61
Compound (SMILES): COc1ccccc1-n1c(-c2nonc2N)nc2ccccc21
InChIKey: MBCVVXAAKKFOLG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 307.31, ALogP 2.67, HBA 7, HBD 1, PSA 91.99, QED 0.63
Compound (SMILES): COc1cccc(-n2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: AVVKTEHJYRDLLI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 307.31, ALogP 2.67, HBA 7, HBD 1, PSA 91.99, QED 0.63
Compound (SMILES): COc1ccc(-n2c(-c3nonc3N)nc3ccccc32)cc1
InChIKey: WLUGHEQVBSMPNH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 307.31, ALogP 2.67, HBA 7, HBD 1, PSA 91.99, QED 0.63
Compound (SMILES): Nc1nonc1-c1nc2cc(O)ccc2n1C1CCC1
InChIKey: WLLKDVLVMGFFIJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 271.28, ALogP 2.1, HBA 7, HBD 2, PSA 102.99, QED 0.74
Compound (SMILES): CN(CCN)C(=O)N1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1.O=C(O)C(F)(F)F
InChIKey: FZUIRJYGWBGIMJ-BTQNPOSSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 369.5, ALogP -0.94, HBA 7, HBD 2, PSA 122.93, QED 0.47
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(C(=O)N2CCOCC2)CC1.O=C(O)C(F)(F)F
InChIKey: RDFXLGOSZCKDEW-PFEQFJNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.49, ALogP -0.5, HBA 7, HBD 1, PSA 106.14, QED 0.52
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: ZOEFQFPCAUUNNO-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 2228 nM (pChEMBL 5.650000095367432)
Descriptors: MW 377.49, ALogP 1.39, HBA 6, HBD 1, PSA 76.6, QED 0.62
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(F)(F)F
InChIKey: XMAZQPUIJCECTR-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 404.5, ALogP 1.16, HBA 8, HBD 1, PSA 119.74, QED 0.43
Compound (SMILES): c1ccc2sc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIKey: PZFWQQTZBMFVCE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.54, ALogP 5.7, HBA 7, HBD 2, PSA 62.73, QED 0.38
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIKey: KJNIEZXVUCYTSQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.48, ALogP 5.98, HBA 6, HBD 3, PSA 78.52, QED 0.29
Compound (SMILES): Clc1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIKey: CASBQOFMGDRBRG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 60 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.93, ALogP 5.62, HBA 6, HBD 3, PSA 78.52, QED 0.33
Compound (SMILES): Fc1cc(CCNc2ncnc3ccsc23)ccc1Nc1nc2cc(C(F)(F)F)ccc2[nH]1
InChIKey: LMSNQXFIZAHXQB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A after 60 mins
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 472.47, ALogP 6.12, HBA 6, HBD 3, PSA 78.52, QED 0.26
Compound (SMILES): CO[C@H]1O[C@@]2(C)CC[C@H]3C[C@]2(O[C@@H]2O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31COC(=O)c1ccccc1
InChIKey: ZKFBCYMWVIIMGH-TXADRDAMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 584.62, ALogP 1.82, HBA 11, HBD 3, PSA 150.21, QED 0.37
Compound (SMILES): Cc1cc2c(cc1O)[C@@H](CO)CO2
InChIKey: XNGDDFPFJFPWRU-ZETCQYMHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 180.2, ALogP 1.17, HBA 3, HBD 2, PSA 49.69, QED 0.68
Compound (SMILES): CCCCO[C@]12C[C@]3(C)OC(O1)[C@]1(COC(=O)c4ccccc4)[C@@H]2C[C@@]31O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WZGDJBIFNLWZEF-POZPPLBNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 536.57, ALogP 0.47, HBA 11, HBD 4, PSA 153.37, QED 0.24
Compound (SMILES): CCCCCCCC1O[C@H](CC/C(C)=C/COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1
InChIKey: AZUMWAWLOFIGCX-NYOKMZSHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 482.62, ALogP 7.53, HBA 6, HBD 0, PSA 71.04, QED 0.15
Compound (SMILES): CCCCCCCCCC1O[C@H](CC/C(C)=C/COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1
InChIKey: GAAPAEWIPWJVMW-AYBMPSMDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 510.67, ALogP 8.31, HBA 6, HBD 0, PSA 71.04, QED 0.12
Compound (SMILES): C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CC[C@@H](O)C(C)(C)O
InChIKey: IXZUPBUEKFXTSD-INMULRNOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.42, ALogP 3.78, HBA 6, HBD 2, PSA 93.04, QED 0.48
Compound (SMILES): Cn1c(N)nc2c(nc(OCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O
InChIKey: GGBYVYDNNBAHOS-YGSHXTJESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 403.4, ALogP -1.1, HBA 11, HBD 4, PSA 157.88, QED 0.41
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CC(=O)C[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChIKey: PWQNZSCRPVJZJK-RBUYCUMVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric Ellman's assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 730.91, ALogP 4.35, HBA 10, HBD 2, PSA 103.81, QED 0.43
Compound (SMILES): O=C(c1ccsc1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: LLJXSKZJJRYROS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 352.44, ALogP 3.99, HBA 7, HBD 1, PSA 67.77, QED 0.55
Compound (SMILES): O=C(c1nccs1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: PVAKPKDWHXQJJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 353.43, ALogP 3.39, HBA 8, HBD 1, PSA 80.66, QED 0.55
Compound (SMILES): O=C(c1cncs1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: NTEJRTACMPAJDX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 353.43, ALogP 3.39, HBA 8, HBD 1, PSA 80.66, QED 0.55
Compound (SMILES): O=C(c1ccccc1)c1nc(NCc2cccnc2)nc2ccsc12
InChIKey: NJLNJHCKQVRQDL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 346.42, ALogP 3.93, HBA 6, HBD 1, PSA 67.77, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)c2nc(NCc3cccnc3)nc3ccsc23)cc1
InChIKey: MARFDSQKYAEORK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHOK1 cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 360.44, ALogP 4.24, HBA 6, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): Nc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: KKSLZAWDUQRHLJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 270.3, ALogP 1.98, HBA 7, HBD 2, PSA 108.78, QED 0.69
Compound (SMILES): COc1ccc2c(c1)nc(-c1nonc1N)n2C1CCC1
InChIKey: PEWIXJYBHWXEPB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 285.31, ALogP 2.4, HBA 7, HBD 1, PSA 91.99, QED 0.79