lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(O)c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1
InChIKey: QIIWZOPXFFSSQH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I]AII binding to angiotensin II receptor of bovine adrenal cortex
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 501.55, ALogP 5.28, HBA 7, HBD 2, PSA 105.92, QED 0.32
Compound (SMILES): CCOc1ccc2c(O)c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1
InChIKey: KCFUGYPJZJORQH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I]AII binding to angiotensin II receptor of bovine adrenal cortex
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.57, ALogP 5.67, HBA 7, HBD 2, PSA 105.92, QED 0.28
Compound (SMILES): N#Cc1cc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)co1
InChIKey: XIWRBCXODVFCAE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 308.41, ALogP 4.99, HBA 3, HBD 1, PSA 49.29, QED 0.75
Compound (SMILES): CCNC(=O)NCCC1CCN(C(=O)[C@H](Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: PRBJKHXLDVTRPN-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 626.85, ALogP 4.13, HBA 7, HBD 4, PSA 132.53, QED 0.27
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCNC(=O)OC(C)(C)C)CC2)C1
InChIKey: VVOPHBHXGCSLRY-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 655.89, ALogP 5.33, HBA 8, HBD 3, PSA 129.73, QED 0.28
Compound (SMILES): CC1CCC2(O)C3(OC4(O)C[C@]2(C)C2(O)[C@H](OC(=O)c5ccc[nH]5)C(O)(C(C)C)C4(C)C32O)[C@@H]1OC(=O)CN
InChIKey: XNUMBOKCFNVRAL-MPGPDOFNSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 550.61, ALogP -0.68, HBA 11, HBD 7, PSA 204.79, QED 0.23
Compound (SMILES): CC1CCC2(O)C3(OC4(O)C[C@]2(C)C2(O)[C@H](OC(=O)c5ccc[nH]5)C(O)(C(C)C)C4(C)C32O)[C@@H]1OC(=O)CNC(=O)OCc1ccccc1
InChIKey: ZJAWJJNLZWLOIL-JIVHGXQSSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 684.74, ALogP 1.29, HBA 12, HBD 7, PSA 217.1, QED 0.15
Compound (SMILES): CC1CCC2(O)C3(OC4(O)C[C@]2(C)C2(O)[C@H](OC(=O)c5ccc[nH]5)C(O)(C(C)C)C4(C)C32O)[C@@H]1OC(=O)CCNC(=O)OCc1ccccc1
InChIKey: YNAMTGCWRIKJBG-IQCGZQJLSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 698.77, ALogP 1.68, HBA 12, HBD 7, PSA 217.1, QED 0.15
Compound (SMILES): CC1CCC2(O)C3(OC4(O)C[C@]2(C)C2(O)[C@H](OC(=O)c5ccc[nH]5)C(O)(C(C)C)C4(C)C32O)[C@@H]1OC(=O)CCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: OODCQSZBEABRLE-RHMKQUNFSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 874.94, ALogP 2.96, HBA 15, HBD 8, PSA 267.79, QED 0.06
Compound (SMILES): COc1ccc2c(c1)c(Cc1nc(-c3ccc4ccccc4c3)cs1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DHWSKDOOUNAPHC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human recombinant Prostaglandin G/H synthase 2 cloned and expressed in baculovirus (Sf9)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 523.06, ALogP 8.17, HBA 5, HBD 0, PSA 44.12, QED 0.23
Compound (SMILES): CC1CCC2(O)C3(OC4(O)C[C@]2(C)C2(O)[C@H](OC(=O)c5ccc[nH]5)C(O)(C(C)C)C4(C)C32O)[C@@H]1OC(=O)CCN
InChIKey: RNYNXNCQNFQWFI-UHHIQCFMSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 564.63, ALogP -0.29, HBA 11, HBD 7, PSA 204.79, QED 0.22
Compound (SMILES): NC(=O)CCC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: ZMSAGJWMPYKHKK-XKHVUIRMSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.62, ALogP 3.45, HBA 6, HBD 5, PSA 185.12, QED 0.15
Compound (SMILES): NC(=O)CC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: UEDNQLLZQOYYJJ-JYPDZDFGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 595.59, ALogP 3.06, HBA 6, HBD 5, PSA 185.12, QED 0.17
Compound (SMILES): CNS(=O)(=O)NCCC1CCN(C(=O)[C@H](Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: XOUKZBXUTNQETL-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 648.88, ALogP 2.86, HBA 8, HBD 4, PSA 149.6, QED 0.25
Compound (SMILES): CC(=O)NCCC1CCN(C(=O)[C@H](Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: ILZGEEYBLZYVOT-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 597.81, ALogP 3.94, HBA 7, HBD 3, PSA 120.5, QED 0.34
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: ZVNMEPDFTYGXFJ-NODVFIEMSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.6, ALogP 4.05, HBA 6, HBD 5, PSA 179.33, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: OTZGSMXWHJLTCA-OEBVTXOESA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 579.63, ALogP 4.24, HBA 5, HBD 4, PSA 147.82, QED 0.21
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NP(=O)(O)CCCCc1ccccc1
InChIKey: PLEATAYBAASAIW-NSOVKSMOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 547.59, ALogP 4.69, HBA 3, HBD 5, PSA 131.52, QED 0.12
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: GXISXZKTYMLTGA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.51, ALogP 4.64, HBA 3, HBD 0, PSA 19.37, QED 0.59
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)O)cc2)CC1
InChIKey: HWGUWPLOHDEVGR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 8097 nM (pChEMBL 5.090000152587891)
Descriptors: MW 336.44, ALogP 3.28, HBA 3, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): COc1ccc2c(O)c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIKey: VFFRTNQFWFGOSH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I]AII binding to angiotensin II receptor of bovine adrenal cortex
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 477.52, ALogP 5.8, HBA 5, HBD 2, PSA 88.76, QED 0.32
Compound (SMILES): CN(C)CCC1CCN(C(=O)[C@H](Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: FFMSYQUIQYEAKA-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 38320 nM (pChEMBL 4.420000076293945)
Descriptors: MW 583.82, ALogP 4.37, HBA 7, HBD 2, PSA 94.64, QED 0.39
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCN)CC2)C1
InChIKey: HYFAKKZFSMFPDN-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 555.77, ALogP 3.77, HBA 7, HBD 3, PSA 117.42, QED 0.39
Compound (SMILES): CN(C)C(=O)NCCC1CCN(C(=O)[C@H](Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: OJIKFVMXSZHJEB-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 626.85, ALogP 4.08, HBA 7, HBD 3, PSA 123.74, QED 0.33
Compound (SMILES): CCCCNC(=O)NCCC1CCN(C(=O)[C@H](Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: JRSKVACFKLCUQH-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 654.9, ALogP 4.91, HBA 7, HBD 4, PSA 132.53, QED 0.21
Compound (SMILES): CC1CCC2(O)C3(OC4(O)C[C@]2(C)C2(O)[C@H](OC(=O)c5ccc[nH]5)C(O)(C(C)C)C4(C)C32O)[C@@H]1OC(=O)CN=C(N)N
InChIKey: JJIABRHLFSNGBC-BTZWEUFCSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 592.65, ALogP -1.36, HBA 11, HBD 8, PSA 243.17, QED 0.11
Compound (SMILES): CC1CCC2(O)C3(OC4(O)C[C@]2(C)C2(O)[C@H](OC(=O)c5ccc[nH]5)C(O)(C(C)C)C4(C)C32O)[C@@H]1OC(=O)CN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: NQGUDUOLYOZNBB-UTTPSZOSSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles
Measurement: IC50 = 135.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 860.91, ALogP 2.57, HBA 15, HBD 8, PSA 267.79, QED 0.06
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(Oc2ccccc2)cc1
InChIKey: FNRUAYMIOPVPNN-ITCMONMYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 552.61, ALogP 5.09, HBA 5, HBD 4, PSA 124.96, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: DEDCGWYIPIGGIQ-ITCMONMYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 600.67, ALogP 4.13, HBA 6, HBD 4, PSA 149.87, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc2c(O)c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1
InChIKey: KGDHXMCWBKOSBL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I]AII binding to angiotensin II receptor of bovine adrenal cortex
Measurement: EC50 ~ 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 549.61, ALogP 4.67, HBA 8, HBD 2, PSA 130.83, QED 0.31
Compound (SMILES): CCOc1ccc2c(O)c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIKey: PNHHGWZILUYRFK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125I]AII binding to angiotensin II receptor of bovine adrenal cortex
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 491.54, ALogP 6.19, HBA 5, HBD 2, PSA 88.76, QED 0.28
Compound (SMILES): CCC(C)C(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: IVJNQRXSUQUWRX-KEKDFHOJSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 594.65, ALogP 5.23, HBA 5, HBD 4, PSA 142.03, QED 0.18
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: VIMQMQODDPGGOT-FUJFQHJFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 607.69, ALogP 4.53, HBA 5, HBD 4, PSA 133.83, QED 0.19
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: DEQRLFQPZJLTBQ-HQMADOEBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant matrix metalloprotease-3 (MMP-3)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 640.76, ALogP 4.58, HBA 5, HBD 4, PSA 144.91, QED 0.15
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@H](C(=O)O)CC2)cc1OC1CCCC1
InChIKey: CFBUZOUXXHZCFB-LDTOLXSISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.42, ALogP 4.05, HBA 4, HBD 1, PSA 79.55, QED 0.87
Compound (SMILES): O=C(O)CNC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JXKBBAIJUNLZHP-WUBHUQEYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 538.54, ALogP 3.81, HBA 5, HBD 4, PSA 142.03, QED 0.24
Compound (SMILES): Oc1ccccc1N1CCN(c2nc3ccccc3s2)CC1
InChIKey: JYHRLECLGKOLSO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]BRL-43694 binding to rat 5-hydroxytryptamine 3 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.41, ALogP 3.33, HBA 5, HBD 1, PSA 39.6, QED 0.79
Compound (SMILES): CNC(=O)OCCC1CCN(C(=O)[C@H](Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: AIBPXPDBMXDYCO-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 613.81, ALogP 4.16, HBA 8, HBD 3, PSA 129.73, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(Cc1csc(N)n1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IUNHGASZWHASJU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human recombinant Prostaglandin G/H synthase 2 cloned and expressed in baculovirus (Sf9)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 411.91, ALogP 4.93, HBA 6, HBD 1, PSA 70.14, QED 0.52
Compound (SMILES): CCCCCCCCc1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: SUQYTYOVPXAUGB-RDPSFJRHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]- PDBu from recombinant PKC alpha expressed in baculovirus
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 413.61, ALogP 4.56, HBA 3, HBD 3, PSA 68.36, QED 0.53
Compound (SMILES): N#Cc1ccc(F)c(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)c1
InChIKey: OKCNPUKGPCBNLY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 336.44, ALogP 5.54, HBA 2, HBD 1, PSA 36.15, QED 0.68
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)c1
InChIKey: HJOUYAMEBCDGKK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 336.44, ALogP 5.54, HBA 2, HBD 1, PSA 36.15, QED 0.68
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCC(=O)O)CC2)C1
InChIKey: JGVWSUQFPXEXQG-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 584.76, ALogP 4.28, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): CC1CCC2(O)C3(OC4(O)C[C@]2(C)C2(O)[C@H](OC(=O)c5ccc[nH]5)C(O)(C(C)C)C4(C)C32O)[C@@H]1OC(=O)CCN=C(N)N
InChIKey: ZCZPMYVYWWNDNA-IYRTUPHRSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 606.67, ALogP -0.97, HBA 11, HBD 8, PSA 243.17, QED 0.11
Compound (SMILES): CC1=C(C(C)C)[C@@H](OC(=O)c2ccc[nH]2)C2(O)C1(O)C13OC(=O)C[C@@]2(C)C1(O)CCC(C)[C@H]3OC(=O)CCN
InChIKey: NJCSEUYLWFFKSS-FCKNYIKNSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 546.62, ALogP 1.12, HBA 10, HBD 5, PSA 181.4, QED 0.2
Compound (SMILES): CNC(=O)CCC(=O)O[C@@H]1C(C)CCC2(O)C13OC1(O)C[C@]2(C)C2(O)[C@H](OC(=O)c4ccc[nH]4)C(O)(C(C)C)C1(C)C32O
InChIKey: RWAKHARTDYCRMC-QYQZIFBLSA-N
Target: Ryanodine receptor 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11716
Assay: Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 606.67, ALogP -0.11, HBA 11, HBD 7, PSA 207.87, QED 0.2
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: NVKAWKQGWWIWPM-ABEVXSGRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(O)CC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: LTWCQNHNPOIIHO-NRUKRLKBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 596.57, ALogP 3.66, HBA 6, HBD 5, PSA 179.33, QED 0.16
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: WWTBZEKOSBFBEM-VXRRSTMPSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 667.7, ALogP 5.9, HBA 5, HBD 5, PSA 157.82, QED 0.09
Compound (SMILES): CC(C)C(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: TVBUDTWGDVKZLU-QBYNGQAISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 580.62, ALogP 4.84, HBA 5, HBD 4, PSA 142.03, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1cccc(-c2ccccc2)c1
InChIKey: DCOFBFUFYCNWSS-SVNIRARHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 536.61, ALogP 4.97, HBA 4, HBD 4, PSA 115.73, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)C(=O)Nc1ccc(-c2cnco2)cc1
InChIKey: LXIDURNEXJAOGP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 287.32, ALogP 2.19, HBA 4, HBD 2, PSA 84.23, QED 0.83
Compound (SMILES): Fc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)cc1F
InChIKey: IOMMZXCILIHRGC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 329.42, ALogP 5.81, HBA 1, HBD 1, PSA 12.36, QED 0.63
Compound (SMILES): Fc1cc(Cl)cc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)c1
InChIKey: OLMZUNXQMRIJHO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 345.87, ALogP 6.32, HBA 1, HBD 1, PSA 12.36, QED 0.58
Compound (SMILES): Fc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)cc1Cl
InChIKey: RPVQAYHYKFTUNX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 345.87, ALogP 6.32, HBA 1, HBD 1, PSA 12.36, QED 0.58
Compound (SMILES): SC1=Nc2ccc(-c3cccc(-c4ccccc4)c3)cc2C12CCCCC2
InChIKey: ABSLJVCXKDUKLK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 369.53, ALogP 7.2, HBA 1, HBD 1, PSA 12.36, QED 0.46
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
InChIKey: RKLNONIVDFXQRX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.32, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): COc1cc(NC(=O)C(=O)Nc2ccccc2)ccc1-c1cnco1
InChIKey: IAFBISFLCSPTNV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of Inosine Monophosphate Dehydrogenase II (IMPDH II)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 337.34, ALogP 2.93, HBA 5, HBD 2, PSA 93.46, QED 0.71
Compound (SMILES): COc1cc(NC(=O)C(=O)N(C)c2ccccc2)ccc1-c1cnco1
InChIKey: KCOQUQDKFZDZHO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.36, ALogP 2.95, HBA 5, HBD 1, PSA 84.67, QED 0.73
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
InChIKey: BQJRUJTZSGYBEZ-YVQNUNKESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from protein kinase C delta C1b domain (Wild type)
Measurement: Ki = 0.351 nM (pChEMBL 9.460000038146973)
Descriptors: MW 504.62, ALogP 2.63, HBA 8, HBD 3, PSA 130.36, QED 0.36
Compound (SMILES): N#Cc1cc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)ccc1F
InChIKey: KUYWLBZOIZDHSF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 336.44, ALogP 5.54, HBA 2, HBD 1, PSA 36.15, QED 0.68
Compound (SMILES): Fc1cc(F)cc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)c1
InChIKey: IIHYJKOPTLVNPT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 329.42, ALogP 5.81, HBA 1, HBD 1, PSA 12.36, QED 0.63
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: WTLVZPORKGWOHD-HFYIDVTOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin-converting enzyme in human umbilical vein endothelial cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 552.56, ALogP 4.2, HBA 5, HBD 4, PSA 142.03, QED 0.23
Compound (SMILES): CCCCCCCCCCc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: VEMLCWMDXJGJLI-UPVQGACJSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from recombinant Protein kinase C delta
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 402.62, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1)N1CCOCC1
InChIKey: LUAMLCSPVIJGPA-QFIPXVFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 410.51, ALogP 2.66, HBA 5, HBD 1, PSA 62.24, QED 0.71
Compound (SMILES): Oc1cccc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)c1
InChIKey: LTFTZHWDALHHMB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 309.43, ALogP 5.23, HBA 2, HBD 2, PSA 32.59, QED 0.69
Compound (SMILES): Fc1cccc(-c2ccc3c(c2)C2(CCCCC2)C(S)=N3)c1
InChIKey: SNTOAPCSBXCCAG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 311.43, ALogP 5.67, HBA 1, HBD 1, PSA 12.36, QED 0.65
Compound (SMILES): C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CCC)CC3CC3)cc2)CC1
InChIKey: JWXIJYKFLUFGMX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.62, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.5
Compound (SMILES): CNC(=O)[C@H](NC(=O)C(CCCCOc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: WNJWSNXIZOSCTK-RDFOUATCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1).
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 592.72, ALogP 6.19, HBA 4, HBD 3, PSA 104.73, QED 0.14
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCN(CCO)CC2)C1
InChIKey: VMQBZUWJVOIFCV-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 557.74, ALogP 2.32, HBA 8, HBD 3, PSA 114.87, QED 0.39
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIKey: LUZOFMGZMUZSSK-LRDDRELGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Binding of Indolactam-V(ILV) to wild-type Protein kinase C delta C1b domain
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 301.39, ALogP 1.66, HBA 3, HBD 3, PSA 68.36, QED 0.79
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
InChIKey: NWYFRVGJVQHAJF-DLFZDVPBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant matrix metalloprotease-3 (MMP-3)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 631.71, ALogP 5.75, HBA 5, HBD 3, PSA 132.88, QED 0.1
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCO)CC2)C1
InChIKey: BIAYMPCMEWZNRY-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin (in vitro)
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 556.75, ALogP 3.8, HBA 7, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: RJVLFQBBRSMWHX-DHUJRADRSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against recombinant human P2X purinoceptor 4 (P2X4)
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 721.86, ALogP 5.13, HBA 9, HBD 0, PSA 130.08, QED 0.18
Compound (SMILES): COc1ccc2c(=O)c3c(C)nn(-c4cccc(N)c4)c3oc2c1
InChIKey: SVAHDEMNCVRTML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 321.34, ALogP 3.03, HBA 6, HBD 1, PSA 83.28, QED 0.57
Compound (SMILES): Oc1cccc(-n2cnc3nc4ccccc4nc32)c1
InChIKey: JZKPYCZHGPWSTD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 262.27, ALogP 2.67, HBA 5, HBD 1, PSA 63.83, QED 0.57
Compound (SMILES): CCCNC1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIKey: ZRWGXXAMGVLDQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards Dopamine receptor D2 by using [3H]spiperone as radioligand
Measurement: Ki > 413 nM (pChEMBL 6.383999824523926)
Descriptors: MW 337.36, ALogP 2.77, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCCN(CCC)C1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIKey: YEEMKPJFAQAHOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 in rat brain tissue using [3H]spiperone
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.44, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12
InChIKey: ZPRWMVGQJGNLCO-OBPILZPTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.73, ALogP -0.66, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccc(Cl)cc5)CC4)ncnc13)CCCC2
InChIKey: AVOFFGIDGIRWKK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 420.95, ALogP 3.66, HBA 6, HBD 0, PSA 60.98, QED 0.64
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: LXCQKNOPMINDBU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]YM-09151-2 from human Dopamine receptor D4.2 expressed in baculovirus Sf9 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 369.46, ALogP 2.26, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCc3ccccc31)CC2
InChIKey: NKJVDKFKDYMREK-OAQYLSRUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing Opioid receptor like 1
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 361.49, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN1CCN(c2ccccc2OC)CC1
InChIKey: LHXBLQLSBOWGSX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]YM-09151-2 from human Dopamine receptor D4.2 expressed in baculovirus Sf9 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.93, ALogP 2.49, HBA 6, HBD 2, PSA 80.06, QED 0.67
Compound (SMILES): c1ccc(CN[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: SVHVLAGNGAWUQU-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding potency against SP receptor in bovine caudate using [3H]- as radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.55, ALogP 5.07, HBA 2, HBD 1, PSA 15.27, QED 0.64
Compound (SMILES): Clc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: LURXNRSWKKLLDE-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding potency against SP receptor in bovine caudate using [3H]- as radioligand
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 417, ALogP 5.72, HBA 2, HBD 1, PSA 15.27, QED 0.55
Compound (SMILES): CCCCCCCCCCN1C(=O)C2CC(c3ccc(N)cc3)(C2)C1=O
InChIKey: DDJKKIKJQNRBPR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A aromatase
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 356.51, ALogP 4.43, HBA 3, HBD 1, PSA 63.4, QED 0.38
Compound (SMILES): CCCCCN1C(=O)C2CC(c3ccc(N)cc3)(C2)C1=O
InChIKey: MWUFKSYPXUMCMD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A aromatase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 286.38, ALogP 2.48, HBA 3, HBD 1, PSA 63.4, QED 0.51
Compound (SMILES): O[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GJDQYWYMCFMZIM-MHZLTWQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 466.57, ALogP 4.29, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: FRNMVZXBCHKPGE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 466.57, ALogP 4.81, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)CNCC2
InChIKey: ZDFDNWSKWRKAEF-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of Phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 226.3, ALogP 0.7, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)N(C)S(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: LPYXGQUPCBRHMN-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 751.89, ALogP 5.14, HBA 10, HBD 0, PSA 139.31, QED 0.16
Compound (SMILES): O=[N+]([O-])c1cccc(-n2cnc3nc4ccccc4nc32)c1
InChIKey: BGEWCMHVGRKXDV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 291.27, ALogP 2.88, HBA 6, HBD 0, PSA 86.74, QED 0.42
Compound (SMILES): COc1cccc(-n2cnc3nc4ccccc4nc32)c1
InChIKey: CGRYDRXCFHKOLS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 276.3, ALogP 2.98, HBA 5, HBD 0, PSA 52.83, QED 0.56
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: PSTJTJSXZYZTNV-ZLQDYUCGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from rat brain membrane Adenosine A1 receptor
Measurement: Ki = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 345.4, ALogP 0.46, HBA 8, HBD 4, PSA 116.32, QED 0.64
Compound (SMILES): CCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)ncnc31)[C@H](O)[C@@H]2O
InChIKey: HKCLWEHDFACXKR-RUVJYUCVSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.34, ALogP -1.17, HBA 8, HBD 4, PSA 139.18, QED 0.56
Compound (SMILES): Nc1ccc([C@@]23C[C@@H]2C(=O)NC3=O)cc1
InChIKey: SGGCPUGLXWOPAP-KCJUWKMLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A aromatase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 202.21, ALogP 0.18, HBA 3, HBD 2, PSA 72.19, QED 0.5
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5[N+](=O)[O-])CC4)ncnc13)CCCC2
InChIKey: USKQGKRNBFGHEJ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.5, ALogP 2.91, HBA 8, HBD 0, PSA 104.12, QED 0.45
Compound (SMILES): C=CCN1CCCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: YXROPZCHCADPMJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cells expressing human delta opioid receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.59, ALogP 4.45, HBA 3, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5cccc(Cl)c5)CC4)ncnc13)CCCC2
InChIKey: WCFYXILEXQFGSG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.95, ALogP 3.66, HBA 6, HBD 0, PSA 60.98, QED 0.64
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5Cl)CC4)ncnc13)CCCC2
InChIKey: IUILVOUBORXDPO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 420.95, ALogP 3.66, HBA 6, HBD 0, PSA 60.98, QED 0.64
Compound (SMILES): Cc1cnc2nc(O)c(O)nc2c1
InChIKey: CRNKRWHGMHPFKN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 177.16, ALogP 0.74, HBA 5, HBD 2, PSA 79.13, QED 0.62
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)c1ccccc1Oc1ccccc1
InChIKey: MFPKOCNZVGQNOY-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 345.4, ALogP 4.02, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): Cc1nn(-c2ccc(Cl)c(N)c2)c2nc3ccccc3c(O)c12
InChIKey: HMDSJLQDADKLCS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.77, ALogP 3.82, HBA 5, HBD 2, PSA 76.96, QED 0.52
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)c1ccccc1-c1ccccc1
InChIKey: QXISKMGKOPAWMW-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 329.4, ALogP 3.89, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): CN1C2CCC1[C@@H](/C=C/Cl)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: TUWFHUVJRFWFJU-FCLJUXRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory concentration against [3H]dopamine uptake
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 296.24, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCN1C(=O)C2CC(c3ccc(N)cc3)(C2)C1=O
InChIKey: XXRDNGWQLOVWDB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A aromatase
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 258.32, ALogP 1.7, HBA 3, HBD 1, PSA 63.4, QED 0.66
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(-c4cccnc4)nc13)CCCC2
InChIKey: WCEZPLUBCDVBMG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 499.57, ALogP 4.34, HBA 7, HBD 0, PSA 73.87, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(N3CCN(CCc4ccccc4)CC3)c3c(n2)c(C#N)c2n3CCCC2)cc1
InChIKey: IKKSYCBKUKNWIG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 519.65, ALogP 4.63, HBA 7, HBD 1, PSA 90.08, QED 0.4
Compound (SMILES): Nc1ccc2c(c1)CNCC2
InChIKey: VMEDBFRQSKKEEQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 148.21, ALogP 0.91, HBA 2, HBD 2, PSA 38.05, QED 0.54
Compound (SMILES): O=C(c1ccc2c(c1)CNCC2)C(F)(F)F
InChIKey: ZANSSYYYTZWEMO-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 229.2, ALogP 2.08, HBA 2, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)ncnc31)C[C@@H]2O
InChIKey: AKUOJWDGUSDCKF-XREXNNHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 329.4, ALogP 1.49, HBA 7, HBD 3, PSA 96.09, QED 0.79
Compound (SMILES): CCCCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: FTLSXSJMDCNPAK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A aromatase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 272.35, ALogP 2.09, HBA 3, HBD 1, PSA 63.4, QED 0.51
Compound (SMILES): Nc1ccc(C23CC2C(=O)N(CC2CCCCC2)C3=O)cc1
InChIKey: WUHIUYRMTKSZGJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 Aromatase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 298.39, ALogP 2.48, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4)C(=O)O)cc3)cnc2n1
InChIKey: VAAIPUDWNISVQB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 529.56, ALogP 1.59, HBA 10, HBD 6, PSA 211.13, QED 0.15
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccc(Cl)c(Cl)c4)C(=O)O)cc3)cnc2n1
InChIKey: WLWWMAXVPLTADE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 598.45, ALogP 2.9, HBA 10, HBD 6, PSA 211.13, QED 0.14
Compound (SMILES): Cc1nn(-c2cccc(N)c2)c2nc3ccccc3c(O)c12
InChIKey: MHHQMGMGPUIGHI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 290.33, ALogP 3.17, HBA 5, HBD 2, PSA 76.96, QED 0.53