lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccc(Oc2ccccc2)cc1
InChIKey: PJITXYCUHCHBJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.49, ALogP 5.57, HBA 3, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12C1CCCCC1
InChIKey: GJOAWALSEOPUHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 396.44, ALogP 4.31, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12C1CCCC1
InChIKey: VURDZZYPLIMSNI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 382.41, ALogP 3.92, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12C1CCC1
InChIKey: YNXNMBVNUGTWOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.38, ALogP 3.53, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12C1CC1
InChIKey: USAWBAPUMNWUSQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 3.14, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12C1CCOCC1
InChIKey: ZTKJYLCCEPZUGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.41, ALogP 3.16, HBA 3, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccccn1
InChIKey: LMBKLWSPTMLAGN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.38, ALogP 3.17, HBA 3, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1cccnc1
InChIKey: DOVJMRXAFLLZLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.38, ALogP 3.17, HBA 3, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12c1ccncc1
InChIKey: KHSZKFIPTRXCKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.38, ALogP 3.17, HBA 3, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C/c2cccs2)cc1
InChIKey: JIXYOWUALNKCNY-LDADJPATSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.46, ALogP 4.21, HBA 5, HBD 3, PSA 96.53, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCSC)C(N)=O
InChIKey: HJVIUJGGUUQSJE-QVWIHFFISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3R expressed in CHO cells assessed as induction of Ca2+ influx by scintillation counting
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1157.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: NIWKIHXBAXGNHR-FVMQRRFMSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3R expressed in CHO cells assessed as induction of Ca2+ influx by scintillation counting
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1026.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: PVPJRWDLXQFERD-DUGSHLAESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3R expressed in CHO cells assessed as induction of Ca2+ influx by scintillation counting
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 889.09, ALogP 0.68, HBA 10, HBD 8, PSA 272.22, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIKey: OSHWDIGDZUBUHH-ZZTWKDBPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3R expressed in CHO cells assessed as induction of Ca2+ influx by scintillation counting
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 774, ALogP 1.72, HBA 8, HBD 6, PSA 205.82, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](N)Cc1ccccc1)C(N)=O
InChIKey: KMLYSORTBWKFMK-FWEHEUNISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3R expressed in CHO cells assessed as induction of Ca2+ influx by scintillation counting
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 626.82, ALogP 1, HBA 7, HBD 5, PSA 176.72, QED 0.16
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](/C=C/CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)CC(C)C)C(N)=O
InChIKey: MMGMPBHKVDMGED-SEBHWXEDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3R expressed in CHO cells assessed as potentiation of senktide-induced effect
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 825, ALogP 1.67, HBA 9, HBD 7, PSA 254.4, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CCCNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)CC(C)C)C(N)=O
InChIKey: WUXJBLYSOQWKLU-ZTTXAYQISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3R expressed in CHO cells assessed as potentiation of senktide-induced effect
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 827.01, ALogP 1.89, HBA 9, HBD 7, PSA 254.4, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)/C(=C/CCNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)CC(C)C)C(N)=O
InChIKey: SXZSFDNNBWQEHJ-HDOKPUIBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3R expressed in CHO cells assessed as potentiation of senktide-induced effect
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 825, ALogP 1.81, HBA 9, HBD 7, PSA 254.4, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N/C(CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)=N\O)C(N)=O
InChIKey: DYDOHDKQTLYQER-QKUYTOGTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3R expressed in CHO cells assessed as potentiation of senktide-induced effect
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 857, ALogP 0.24, HBA 11, HBD 9, PSA 299.02, QED 0.03
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=N)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: CMLMETKJUDBNKP-QKUYTOGTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3R expressed in CHO cells assessed as potentiation of senktide-induced effect
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 841, ALogP 0.43, HBA 10, HBD 9, PSA 290.28, QED 0.05
Compound (SMILES): N=C(N)NCCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: ONJQOYLIRUQAHS-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2907 nM (pChEMBL 5.539999961853027)
Descriptors: MW 408.55, ALogP 2.12, HBA 4, HBD 5, PSA 106.27, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: UDXMVAABRGXVON-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 452.6, ALogP 3.77, HBA 5, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)/N=C(/NCCCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1)NC(=O)OC(C)(C)C
InChIKey: GMNZKAGDHITNRZ-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2692 nM (pChEMBL 5.570000171661377)
Descriptors: MW 622.81, ALogP 5.44, HBA 7, HBD 4, PSA 133.39, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)/N=C(\NCCCCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1)NC(=O)OC(C)(C)C
InChIKey: AHHXHDPMFIEXGP-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2454 nM (pChEMBL 5.610000133514404)
Descriptors: MW 636.84, ALogP 5.83, HBA 7, HBD 4, PSA 133.39, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(C(=O)NCC2(Nc3ccccc3)CCN(Cc3ccccc3)CC2)c1
InChIKey: MFCNLNAJVNURNL-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1623 nM (pChEMBL 5.789999961853027)
Descriptors: MW 656.83, ALogP 6.79, HBA 7, HBD 4, PSA 133.39, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)Nc1ccc(C(=O)NCC2(Nc3ccccc3)CCN(Cc3ccccc3)CC2)cc1
InChIKey: DSFGLFLTYKTPCG-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1966 nM (pChEMBL 5.710000038146973)
Descriptors: MW 656.83, ALogP 6.79, HBA 7, HBD 4, PSA 133.39, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)Nc1ccc(CC(=O)NCC2(Nc3ccccc3)CCN(Cc3ccccc3)CC2)cc1
InChIKey: LDNMAXFHEGNPFK-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2348 nM (pChEMBL 5.630000114440918)
Descriptors: MW 670.86, ALogP 6.72, HBA 7, HBD 4, PSA 133.39, QED 0.15
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: JOTDNJDIGBWICX-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 394.52, ALogP 1.73, HBA 4, HBD 5, PSA 106.27, QED 0.35
Compound (SMILES): N=C(N)NCC(=O)NCC1(NCc2ccccc2)CCCN(Cc2ccccc2)C1
InChIKey: KTOXXPQPJXGXPZ-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 408.55, ALogP 1.41, HBA 4, HBD 5, PSA 106.27, QED 0.32
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: BFVQVYYFEVEAPP-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 444.58, ALogP 2.89, HBA 4, HBD 5, PSA 106.27, QED 0.27
Compound (SMILES): COc1cc(NC2(CNC(=O)CNC(=N)N)CCN(Cc3ccccc3)CC2)cc(OC)c1
InChIKey: ADVZHMYYGIKXKT-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 454.58, ALogP 1.75, HBA 6, HBD 5, PSA 124.73, QED 0.27
Compound (SMILES): COc1cccc(NC2(CNC(=O)CNC(=N)N)CCN(Cc3ccccc3)CC2)c1
InChIKey: BODWLLWAGNGKQB-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.55, ALogP 1.74, HBA 5, HBD 5, PSA 115.5, QED 0.31
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1
InChIKey: JPABNGMHNZSXOV-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 463.41, ALogP 3.04, HBA 4, HBD 5, PSA 106.27, QED 0.31
Compound (SMILES): N=C(N)NCC(=O)NCC1(c2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: WBAHUJCVOFWGKF-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3505 nM (pChEMBL 5.460000038146973)
Descriptors: MW 379.51, ALogP 1.82, HBA 3, HBD 4, PSA 94.24, QED 0.44
Compound (SMILES): N=C(N)NCC(=O)NCC1(Cc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: JTMFELXZUJXDDO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.54, ALogP 2.11, HBA 3, HBD 4, PSA 94.24, QED 0.41
Compound (SMILES): N=C(N)NCC(=O)NCC1(CCc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: ISCAWZRRKXBDFH-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 407.56, ALogP 2.5, HBA 3, HBD 4, PSA 94.24, QED 0.38
Compound (SMILES): N=C(N)NCCNC(=O)C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: SCPYAGLHLAAYFP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.52, ALogP 1.73, HBA 4, HBD 5, PSA 106.27, QED 0.27
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCNCC1
InChIKey: QYFYAJUTKOUEQF-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2757 nM (pChEMBL 5.559999942779541)
Descriptors: MW 304.4, ALogP -0.18, HBA 4, HBD 6, PSA 115.06, QED 0.32
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(CC2CCCCC2)CC1
InChIKey: ADCQVZYOHBEEDR-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 400.57, ALogP 2.11, HBA 4, HBD 5, PSA 106.27, QED 0.34
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1
InChIKey: PZOTWCPFMVXBFR-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 408.55, ALogP 1.78, HBA 4, HBD 5, PSA 106.27, QED 0.32
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2cccc3ccccc23)CC1
InChIKey: FBSSYKYJUVRIDP-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.58, ALogP 2.89, HBA 4, HBD 5, PSA 106.27, QED 0.27
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: WTAWLHLLPRQFDC-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.58, ALogP 2.89, HBA 4, HBD 5, PSA 106.27, QED 0.27
Compound (SMILES): N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc(Br)cc2)CC1
InChIKey: QYTUZIWLELWSHU-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 473.42, ALogP 2.5, HBA 4, HBD 5, PSA 106.27, QED 0.3
Compound (SMILES): COC(=O)c1ccc(CN2CCC(CNC(=O)CNC(=N)N)(Nc3ccccc3)CC2)cc1
InChIKey: VBJVJMPJFWOQSS-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1513 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.56, ALogP 1.52, HBA 6, HBD 5, PSA 132.57, QED 0.22
Compound (SMILES): N=C(N)NCC(=O)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: RGNAMSRVPXMXMY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.6, ALogP 3.26, HBA 3, HBD 4, PSA 94.24, QED 0.32
Compound (SMILES): N=C(N)NCC(=O)NCC1(Cc2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1
InChIKey: JKXJEIOISVQKNB-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 462.43, ALogP 3.42, HBA 3, HBD 4, PSA 94.24, QED 0.36
Compound (SMILES): N=C(N)NCC(=O)NCC1(Cc2ccc3ccccc3c2)CCN(Cc2ccccc2)CC1
InChIKey: KWCCRLUVBBXLLW-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 443.6, ALogP 3.26, HBA 3, HBD 4, PSA 94.24, QED 0.32
Compound (SMILES): N=C(N)NCC(=O)NCC1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: JEMOABHCELGQSD-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 469.63, ALogP 3.78, HBA 3, HBD 4, PSA 94.24, QED 0.28
Compound (SMILES): COC(=O)C(NC(=O)N1CCc2nc(-c3ccc(OC)cc3C)c3c(c2C1)COC(c1ccccc1)C3)C(C)C
InChIKey: DBCQQBUGVHHYKY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 543.66, ALogP 5.14, HBA 6, HBD 1, PSA 89.99, QED 0.43
Compound (SMILES): CN(C)CC1CCC2=C(C1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(CCC(CN(C)C)C1=O)O2
InChIKey: FEHKQTCFKALTRL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.43, ALogP 4.7, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CC(C)C1Cc2c(C#N)c(N)n(C)c(=S)c2CO1
InChIKey: POGMJOBNLOMCME-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 263.37, ALogP 2.31, HBA 5, HBD 1, PSA 63.97, QED 0.79
Compound (SMILES): C/C(N)=C(\C#N)C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIKey: KWWYTJBDJJMHJQ-ATVHPVEESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.37, ALogP 2.72, HBA 6, HBD 1, PSA 98.11, QED 0.51
Compound (SMILES): C[C@H](CCC(=O)O)[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: KXGVEGMKQFWNSR-FIEFJKFTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)[C@H](N)CCCCN)CC[C@@H]12
InChIKey: QCJMDCQDWLPFLZ-DXFUSINHSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 420.64, ALogP 3.76, HBA 5, HBD 3, PSA 98.57, QED 0.45
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](CC(O)C5[C@@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)C34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: JBGYSAVRIDZNKA-BPMOMIGSSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54676 nM (pChEMBL 4.26200008392334)
Descriptors: MW 801.02, ALogP 1.36, HBA 14, HBD 9, PSA 228.22, QED 0.17
Compound (SMILES): C/C(N)=C(\C#N)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1
InChIKey: DBMXDUZCBIILOO-SDXDJHTJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.5, ALogP 3.17, HBA 7, HBD 1, PSA 101.77, QED 0.29
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2c(C)cccc2C)s1
InChIKey: WRMRKHYCNSACQD-VAWYXSNFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.48, ALogP 3.32, HBA 8, HBD 2, PSA 104.69, QED 0.46
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)C(O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DFWCSGAJNBBVMR-MNKKTCHRSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 446.63, ALogP 4.89, HBA 4, HBD 2, PSA 91.67, QED 0.64
Compound (SMILES): C[C@H]([C@@H](O)[C@@H](O)[C@@H](C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HFEWNUSXLMSJMY-BCAYFTCUSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence resonance energy transfer selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  16300 nM (pChEMBL 4.788000106811523)
Descriptors: MW 624.86, ALogP 4.67, HBA 8, HBD 4, PSA 167.66, QED 0.28
Compound (SMILES): C[n+]1c(-c2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: WTKHNNBTZRMAFP-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  66410 nM (pChEMBL 4.177999973297119)
Descriptors: MW 632.73, ALogP 4.7, HBA 6, HBD 2, PSA 99.5, QED 0.14
Compound (SMILES): CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@@H]41
InChIKey: NEWMWGLPJQHSSQ-PSDKAYTQSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 676.84, ALogP 3.03, HBA 11, HBD 4, PSA 156.67, QED 0.2
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(S(=O)(=O)O)o2)cc1
InChIKey: QFEXCWPIMSQYML-WSDLNYQXSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 436.53, ALogP 3.77, HBA 6, HBD 2, PSA 118.2, QED 0.37
Compound (SMILES): Br.N=c1n(CC(=O)c2ccc(Br)cc2)c2ccccc2n1Cc1ccccc1
InChIKey: NUUCTKYZEGKTHS-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.31, ALogP 4.62, HBA 4, HBD 1, PSA 50.78, QED 0.47
Compound (SMILES): CN(C)CCCO/N=C(\c1ccccc1)c1ccncc1.O=C(O)C(=O)O
InChIKey: AEGWGJHONLNOBQ-ZJSKVYKZSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 283.38, ALogP 2.8, HBA 4, HBD 0, PSA 37.72, QED 0.45
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCCCC2
InChIKey: QQRPDSIFWASQPQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 236.36, ALogP 3.2, HBA 4, HBD 1, PSA 49.81, QED 0.56
Compound (SMILES): CN1C(=O)C(C(=N)NNC(=O)c2ccc(F)cc2)C2CC1(C)Oc1ccccc12
InChIKey: BCFDQSLLTALEOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.42, ALogP 2.41, HBA 4, HBD 3, PSA 94.52, QED 0.41
Compound (SMILES): CCOC(=O)c1c(N)sc(=S)c2c1CCC2
InChIKey: VWOJESZFVONLRW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.36, ALogP 2.73, HBA 5, HBD 1, PSA 52.32, QED 0.65
Compound (SMILES): Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)[nH]c1=O
InChIKey: HBOMLICNUCNMMY-FXQIFTODSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.25, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CNCCO
InChIKey: GLWKVBMAXIHLJD-FAWMDMTCSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.56, ALogP 3.73, HBA 3, HBD 3, PSA 52.49, QED 0.68
Compound (SMILES): COc1cc2nc(=S)n(Cc3cccs3)c(N)c2cc1OC
InChIKey: MYGHPOFVHXRCBT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.44, ALogP 3.47, HBA 7, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): CC1(C)Cc2c(C#N)c(N)sc(=S)c2CS1
InChIKey: PSEXSPQRPGTQJZ-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 268.43, ALogP 3.5, HBA 5, HBD 1, PSA 49.81, QED 0.73
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2
InChIKey: LROMJUZVIXUUQW-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 621 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.45, ALogP 3.49, HBA 5, HBD 1, PSA 53.05, QED 0.86
Compound (SMILES): COc1ccc(Cn2c(N)c3cc(OC)c(OC)cc3nc2=S)cc1Cl
InChIKey: LHIDDVFXUUCONU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.88, ALogP 4.08, HBA 7, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): COc1cc2nc(=S)n(Cc3ccccc3Cl)c(N)c2cc1OC
InChIKey: SJLSEFNDRAIATL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.85, ALogP 4.07, HBA 6, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): Nc1c2[nH]c(-c3ccccc3)nc(=O)c2nc(=O)n1-c1ccccc1
InChIKey: NMCWHNRQQFULQG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.34, ALogP 1.72, HBA 6, HBD 2, PSA 106.66, QED 0.58
Compound (SMILES): COC1=C/C(=C\c2c(N)n3nc(CC(=O)N4CCCC4)sc3nc2=O)C=CC1=O
InChIKey: ZNGMSKAAMPYHMD-FLIBITNWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.46, ALogP 0.95, HBA 9, HBD 1, PSA 119.89, QED 0.79
Compound (SMILES): C=CCC1=C/C(=C\c2c(N)n3nc(CC(=O)N4CCCC4)sc3nc2=O)C=C(OC)C1=O
InChIKey: FOUGXPIUESMAMU-JLHYYAGUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.52, ALogP 1.9, HBA 9, HBD 1, PSA 119.89, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: XOMRRQXKHMYMOC-OAQYLSRUSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.62, ALogP 4.23, HBA 4, HBD 0, PSA 66.43, QED 0.19
Compound (SMILES): CC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1
InChIKey: TZABRSKNZQQCGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.36, ALogP 2.78, HBA 5, HBD 1, PSA 59.04, QED 0.72
Compound (SMILES): Clc1ccc(-n2c(-c3cccc(Br)c3)nc3nc4ccccc4nc32)cc1
InChIKey: PREKDTJSKUFLIB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y1: cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1697 (Screening assay (NPY-Y1 agonists).)]
Measurement: EC50 = 2983 nM (pChEMBL 5.53000020980835)
Descriptors: MW 435.71, ALogP 6.05, HBA 4, HBD 0, PSA 43.6, QED 0.34
Compound (SMILES): COc1cc2nc(=S)n(CCc3ccccc3)c(N)c2cc1OC
InChIKey: DWYUHACDBIUHFA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.44, ALogP 3.61, HBA 6, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): C=C(CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C
InChIKey: ASMOUVFUKZIYNJ-RUIBFQCDSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 460.74, ALogP 6.5, HBA 3, HBD 3, PSA 60.69, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C(=CN)C(=O)C1
InChIKey: JFHVFURHVOBZQM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 167.21, ALogP 0.79, HBA 3, HBD 1, PSA 60.16, QED 0.43
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C=C1C(=N)N2N=C(C(C)C)SC2=NC1=O
InChIKey: OOGOKBMDBADBAK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 412.91, ALogP 4.11, HBA 6, HBD 1, PSA 86.7, QED 0.77
Compound (SMILES): CCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N
InChIKey: XVPDYXAGXFYVDG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.52, ALogP 3.82, HBA 8, HBD 2, PSA 120.68, QED 0.64
Compound (SMILES): Nc1c2ccccc2nc(=S)n1-c1ccccc1
InChIKey: PQGGVDUFBMMPQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.33, ALogP 3.34, HBA 4, HBD 1, PSA 43.84, QED 0.68
Compound (SMILES): CCC1(C)Cc2c(C#N)c(N)n(N)c(=S)c2CO1
InChIKey: JEJSVXCMDMDHNX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.35, ALogP 1.63, HBA 6, HBD 2, PSA 89.99, QED 0.59
Compound (SMILES): CCC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1
InChIKey: DWOZBVPZDFQNFG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.39, ALogP 3.17, HBA 5, HBD 1, PSA 59.04, QED 0.79
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCCC2
InChIKey: ZTVYCPUACCAUGH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 222.34, ALogP 2.81, HBA 4, HBD 1, PSA 49.81, QED 0.69
Compound (SMILES): NC1=C2C(=O)c3ccccc3C(=O)C2=C(N)CC1
InChIKey: SSGALQHXKMAJTL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.26, ALogP 1.28, HBA 4, HBD 2, PSA 86.18, QED 0.71
Compound (SMILES): CC(C)C1Cc2c(C#N)c(N)sc(=S)c2CO1
InChIKey: KJMPBHMMJSMXGO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.39, ALogP 3.03, HBA 5, HBD 1, PSA 59.04, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: PSHXNVGSVNEJBD-LJQANCHMSA-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 371.56, ALogP 3.45, HBA 4, HBD 0, PSA 66.43, QED 0.22
Compound (SMILES): CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: UFAHZIUFPNSHSL-MRVPVSSYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 217.26, ALogP -0.85, HBA 4, HBD 0, PSA 66.43, QED 0.43
Compound (SMILES): COc1cc2nc(=S)n(CCCN3CCOCC3)c(N)c2cc1OC
InChIKey: ARRCDBJNLBSMND-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.47, ALogP 2.09, HBA 8, HBD 1, PSA 74.77, QED 0.79
Compound (SMILES): CC1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=S)c2CO1
InChIKey: XMLPEVVGVVSTTD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.41, ALogP 3.51, HBA 5, HBD 1, PSA 63.97, QED 0.82
Compound (SMILES): C=CC[N@@+]12CC[C@]34c5ccccc5N5/C=C6\C7N(/C=C(\C53)[C@@H](C[C@@H]41)/C(=C/CO)C2)c1ccccc1[C@@]71CC[N@@+]2(CC=C)C/C(=C/CO)[C@@H]6C[C@@H]12.[Cl-].[Cl-]
InChIKey: CPYGBGOXCJJJGC-HJMNVVAYSA-L
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 16520 nM (pChEMBL 4.78000020980835)
Descriptors: MW 666.91, ALogP 5.48, HBA 4, HBD 2, PSA 46.94, QED 0.32