lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: TXGCKASBHJKJOM-RQNOWEOFSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 934.11, ALogP 0.56, HBA 10, HBD 12, PSA 348.24, QED 0.03
Compound (SMILES): COC(=O)[C@@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C
InChIKey: DGRSHIJYVOGWDO-GJZGRUSLSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.43, ALogP 0.26, HBA 5, HBD 4, PSA 125.63, QED 0.4
Compound (SMILES): CCCCOC(=O)[C@@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C
InChIKey: ASNXXPLMWWQBHZ-ROUUACIJSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 420.51, ALogP 1.43, HBA 5, HBD 4, PSA 125.63, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: XSXSYDVWNYPPNF-QJPNOCDPSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 809.02, ALogP 3.57, HBA 8, HBD 8, PSA 224.96, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: KMJURIDKPLGXEZ-AZAPPJOUSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 817.99, ALogP 3.77, HBA 9, HBD 7, PSA 222.16, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: IVHANADPEKMLMO-UITFUAMFSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 757.89, ALogP 1.34, HBA 10, HBD 8, PSA 250.84, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: PEGQWNGJSDVTNZ-SFTDATJTSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.54, ALogP 1.41, HBA 4, HBD 5, PSA 128.43, QED 0.37
Compound (SMILES): CCCCNC(=O)[C@@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C
InChIKey: QPVPANRZAYZEBY-ROUUACIJSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 419.53, ALogP 1.01, HBA 4, HBD 5, PSA 128.43, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIKey: CHDHLMQIRUVKRK-SFTDATJTSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 454.53, ALogP 1.83, HBA 5, HBD 4, PSA 125.63, QED 0.34
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C
InChIKey: FSLNENMBNXXATD-HOTGVXAUSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.46, ALogP 0.65, HBA 5, HBD 4, PSA 125.63, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C
InChIKey: MFQBDBBPHYHDNA-GJZGRUSLSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: In vitro inhibition of papain.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 377.45, ALogP -0.17, HBA 4, HBD 5, PSA 128.43, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)O
InChIKey: LFQDNOCWRVJOFJ-LNEAKYCGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1018.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)[O-])C(C)C)C(=O)NCc1cccc[n+]1[O-].[Na+]
InChIKey: RWEIQAJIARNFKO-AHGUAIPISA-M
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin.
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1123.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)COP(=O)(O)O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
InChIKey: APMOVMFBSHFCLN-UMCACFELSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 984.1, ALogP 1.64, HBA 11, HBD 8, PSA 299.63, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCOP(=O)(O)O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
InChIKey: KFCDLRKAUPBHBD-KPXWLAQUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1012.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)[O-])C(C)C)C(=O)NCc1ccccn1.[Na+]
InChIKey: RCOSBSCBKACBAF-AHGUAIPISA-M
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1107.43
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](CCCc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SLPHEEIIYGXLQD-LVBJKYAUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1198.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(C)=O
InChIKey: HDJDONYPPZIQLA-YONABWIWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1185.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(C)=O
InChIKey: POHGLEAKXVIJCA-VZMLCZHDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 993.22, ALogP 1.87, HBA 11, HBD 9, PSA 295.36, QED 0.04
Compound (SMILES): CC[C@@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CCLYNCOQSZYJOF-ZRTVKXBHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 571.78, ALogP 3.3, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): CC(C)[C@@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BADSUIREPKQCPL-UZKJHTDFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 585.81, ALogP 3.54, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@H](C3CC3)CN2)CC1.CC(F)(F)C(=O)O.O=C(O)C(F)(F)F
InChIKey: GHBKSFIGXRGXEK-UZKJHTDFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 693.85
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@H](C(C)(C)C)CN2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VARIJSDRUHQSCS-UZKJHTDFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 599.84, ALogP 3.93, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@H](C3(C)CC3)CN2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KJLXGHFINJQIJV-UZKJHTDFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 597.82, ALogP 3.69, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CNC3(CC3)CN2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LZUZAGMNDDTRPD-JQJBDSOESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 569.77, ALogP 3.05, HBA 5, HBD 4, PSA 102.57, QED 0.4
Compound (SMILES): CC(C)C1CNC[C@@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CYWPWAXSBMYVHN-GSENZTJESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 585.81, ALogP 3.54, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: MVEIALIQEDSFAK-QXUSSCGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 719.88, ALogP 4.73, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCc1ccccc1
InChIKey: FSIMYSAKEXUAHH-ZDCRTTOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 627.79, ALogP 2.94, HBA 6, HBD 5, PSA 153.86, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCc1ccccc1
InChIKey: RMSWGJUPLHHSPI-CHQNGUEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 585.75, ALogP 2.76, HBA 6, HBD 5, PSA 150.78, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: MJVSDWUKXXUPBE-FSEITFBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 705.86, ALogP 5.05, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1
InChIKey: VCTWEJIUVCJXEY-CPCREDONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 613.76, ALogP 3.26, HBA 6, HBD 5, PSA 153.86, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1
InChIKey: RTMKKGXDPBYWCA-DTXPUJKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 571.72, ALogP 3.08, HBA 6, HBD 5, PSA 150.78, QED 0.22
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: DHNTXOZYACLFNG-ZGAVVQICSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro binding affinity against bradykinin receptor B2 from guinea pig ileum.
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1270.51
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N(CC(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1CCCCC1)Cc1ccccc1
InChIKey: CWBPONYGQZTVKP-ZPPROKISSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: In vitro Bradykinin receptor B1 antagonist activity in functional tissue within rabbit aorta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1280.53
Compound (SMILES): C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCC/N=C(/N)c1ccc(N=[N+]=[N-])cc1)C(N)=O)N(C)C(=O)[C@H]1CSSCC2(CCCC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: MBILICODPJKFNE-DYRRNQNHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 1326.58
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)Cc2ccncc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C)cc1
InChIKey: QQEYLACCDXEOKX-WTTOMSIPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1183.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: UIOXZRLXAROYRL-UUMJJOABSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against human plasma renin
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1101.32
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OXZWHUWYDVRMCP-MHNOLCRISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human kidney renin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1071.29
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZOAVSRHEYNKAIW-MHNOLCRISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human kidney renin
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1077.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)NC(CCCN=C(N)N)B(O)O
InChIKey: LVJFWIWJZGNUGU-AAFJCEBUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant for binding with thrombin was determined
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 478.36
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)NC(CCCN=C(N)N)B(O)O
InChIKey: NRMLKQDCBGMUKN-GICMACPYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant for binding with thrombin was determined
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 420.28
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)B(O)O
InChIKey: BIDABHUSFRQVKW-RGURZIINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant for binding with thrombin was determined
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 313.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: SNYRSILPNZIHHZ-FIXZTSJVSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 2148.51
Compound (SMILES): CCNc1cc(N[C@H]2CC[C@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIKey: YVXCDLCJCIDFHE-AFARHQOCSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of GST-tagged human CDK1/Cyclin B expressed in baculovirus infected Sf9 cells using retinoblastoma protein in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.59, ALogP 5.37, HBA 7, HBD 4, PSA 87.03, QED 0.29
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: QRHCOQXGCCKLOT-JJCYRVQFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Activity against rat P2Y1-GFP transfected in HEK293 cells by intracellular calcium increase
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1308.3
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: FHLTUKMICSDCAP-WEGIYLEASA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Activity against human P2Y1-GFP expressed in 1321N1 cells by intracellular calcium increase
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1262.21
Compound (SMILES): BP(=O)(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: QPBXJIFKOMFPJE-CSMIRWGRSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Activity against rat P2Y1-GFP transfected in HEK293 cells by intracellular calcium increase
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1838.97
Compound (SMILES): BP(=O)(OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: YIQROOJZKCUKBD-WCEZFKSLSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Activity against human P2Y1-GFP expressed in 1321N1 cells by intracellular calcium increase
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1792.88
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: NNEWHVDTNWPGTK-DPRLHGBZSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1573.63
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: POEBUEAUFJAPMP-DTBXOUEHSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Agonist activity at rat P2Y purinoceptor 6 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 1527.55
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: KYQWUSPCGJSMEW-BSCUABTQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1550.59
Compound (SMILES): BP(=O)(OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: DATHVROBTIWOLM-BSCUABTQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1550.59
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: QRMRLUFYJMVJHT-AVVANNIKSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1308.3
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: LMSMGCICKBDBBV-LMHTXRDLSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1262.21
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: XTOJJRAEMAXVNP-DPRLHGBZSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y purinoceptor 1 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1573.63
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: VVLNSAXNRFWPBR-DTBXOUEHSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y purinoceptor 2 expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 1527.55
Compound (SMILES): CC12CN3CC(C)(C1)C[N+](Cc1cccc(Br)c1)(C3)C2
InChIKey: CRIKICXPNRMLGM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.3, ALogP 3.47, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCO[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])cccc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZBSVTQAQZKUXMC-PQVMZIPSSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human recombinant heparanase
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 2400.13
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)OCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: PXPUJGBZQUEPCE-LYBBAEEGSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Binding affinity towards HIV glycoprotein gp120
Measurement: Kd = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 828.27, ALogP 10.73, HBA 9, HBD 6, PSA 157.94, QED 0.03
Compound (SMILES): CNCC[C@H](Oc1cccc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12)c1cccs1
InChIKey: GRIXJAFEBWYBJE-ANUWOGMRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) transporter
Measurement: Ki = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 489.55, ALogP 1.9, HBA 9, HBD 5, PSA 137.71, QED 0.31
Compound (SMILES): CNCC[C@H](Oc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)c1cccs1
InChIKey: OBIZFSZXDHWUJZ-ANUWOGMRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.55, ALogP 1.9, HBA 9, HBD 5, PSA 137.71, QED 0.31
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12)c1cccs1
InChIKey: MERKGGYYOYLGCB-ROPJLGIWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 681.67, ALogP -0.83, HBA 15, HBD 9, PSA 254.16, QED 0.11
Compound (SMILES): CNCC[C@H](Oc1cccc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)ccc12)c1cccs1
InChIKey: YAGXEFDTWYZUEO-PHHSGPBWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.57, ALogP 1.91, HBA 10, HBD 5, PSA 146.94, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O.[Na+]
InChIKey: YFBASYVPHDAEPI-NACWSHMVSA-M
Target: P-selectin (SINGLE PROTEIN), Mus musculus
UniProt: Q01102
Assay: Blocking activity using seletin-IgG chimeras in a Selectin P competitive binding assay.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 989.31, ALogP 5.1, HBA 17, HBD 9, PSA 280.82, QED 0.03
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: GVLIJMZXIKBPFL-OSUKIGJTSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 770.7, ALogP -2.91, HBA 18, HBD 13, PSA 320.35, QED 0.07
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)OCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)[O-])[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChIKey: QOKZXZWETXRJDT-DCKJRGLZSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory activity against Selectin E
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 610.65, ALogP -2.39, HBA 14, HBD 8, PSA 234.29, QED 0.12
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@@H](O)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey: CUBQPQZMEBZMAN-VXSCMTMISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase cleavage
Measurement: IC50 = 69700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 466.35, ALogP -0.88, HBA 13, HBD 9, PSA 230.74, QED 0.21
Compound (SMILES): CS[C@H]1O[C@@H](COC2O[C@@H](OC([C@H](O)CO)[C@H](O)[C@@H](NC(C)=O)C(C)=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](NC(=O)c2ccc3ccccc3c2)[C@@H]1O
InChIKey: SNVRMRHXVSCLRI-ZZFONJIPSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Dissociation constant for mouse Galectin-3
Measurement: Kd = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 728.77, ALogP -3.28, HBA 16, HBD 10, PSA 274.03, QED 0.09
Compound (SMILES): O=S(=O)(O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)C(OS(=O)(=O)O)O[C@H]2COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIKey: CYHQOPDVWXHUIS-JSZUBSNSSA-N
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Dissociation constant for Fibroblast growth factor 1
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 982.81, ALogP -6.78, HBA 27, HBD 8, PSA 536.49, QED 0.05
Compound (SMILES): C[S+](=N)([O-])c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: MSECNROVNQIBOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as inhibition of tail current at holding potential of -70 mV after 10 mins by whole-cell patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.38, ALogP 3.19, HBA 4, HBD 1, PSA 73.21, QED 0.7
Compound (SMILES): CN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: QYEABIUEVUZRBN-LDMUAYPXSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by fluorimetric method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 456.54, ALogP 4.22, HBA 7, HBD 2, PSA 88.5, QED 0.63
Compound (SMILES): CCN=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: TZOUTHMCVDKWLH-XZQBWAKSSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by fluorimetric method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 470.57, ALogP 4.61, HBA 7, HBD 2, PSA 88.5, QED 0.57
Compound (SMILES): CC(C)N=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
InChIKey: OQUKJSAVPBKZLJ-QBRBIZRRSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by fluorimetric method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.59, ALogP 5, HBA 7, HBD 2, PSA 88.5, QED 0.54
Compound (SMILES): CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc([S+](C)(=N)[O-])cc2)ncc1C(F)(F)F
InChIKey: QROYPVGXNJAXLR-OKRMFNPBSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by fluorimetric method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442.51, ALogP 4.17, HBA 7, HBD 3, PSA 99.99, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: WEDZFLRYSIDIRX-IHRRRGAJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human neprilysin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.46, ALogP -2.13, HBA 6, HBD 8, PSA 203.65, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: MXNVHIGYUFUDQG-XSLAGTTESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human aminopeptidase N
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 564.65, ALogP -3.39, HBA 8, HBD 12, PSA 294.65, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: JCVYYPLAYRNIPJ-QAETUUGQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human aminopeptidase N
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 536.59, ALogP -3.38, HBA 8, HBD 10, PSA 275.84, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
InChIKey: SPVLLOOSUSGJQC-HVTWWXFQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant aminopeptidase N using Ala-Mca as substrate incubated for 10 mins prior to substrate addition measured for 40 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 678.75, ALogP -5.03, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: JLPBUOXKZITGQF-KULQPPLZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant aminopeptidase N using Ala-Mca as substrate incubated for 10 mins prior to substrate addition measured for 40 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 706.81, ALogP -4.25, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: MACXHQKZDHBQTA-AQRCPPRCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant neprilysin using Abz-dR-G-L-EDDnp as substrate incubated for 10 mins prior to substrate addition measured for 40 mins by fluorometry
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 839.96, ALogP -3.91, HBA 11, HBD 15, PSA 395.94, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)O
InChIKey: RWSNMTBULLTXOS-LLINQDLYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human aminopeptidase N
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 795.92, ALogP -5.22, HBA 12, HBD 16, PSA 395.94, QED 0.02
Compound (SMILES): CCN(c1ccc(C(=O)O)cn1)c1cc(OCC(C)C)c(C(C)C)cc1/C=C/c1ccccc1
InChIKey: LJBCFPFVWAAOMP-OUKQBFOZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha expressed in COS1 cells assessed as inhibition of NEt-TMN-induced luciferase activity after 18 hrs by reporter gene assay relative to LGD1069
Measurement: Kd = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 458.6, ALogP 7.27, HBA 4, HBD 1, PSA 62.66, QED 0.32
Compound (SMILES): O=C(NCC(=O)N1CC[C@@H](N[C@H]2CC[C@@H](c3ccccc3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: CDKNIMJRBVGTLI-WTIAFYNJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 473.54, ALogP 4.35, HBA 3, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@H](c3ccccc3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: CDKNIMJRBVGTLI-PMOQBDJRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.54, ALogP 4.35, HBA 3, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): CN([C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1)[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: KROHSUYMAYBMSM-ZTCOLXNVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 487.57, ALogP 4.69, HBA 3, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccccc3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: AXFVJGWMCVXWBM-HWBMXIPRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 489.54, ALogP 3.46, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: QXRPAJYCGSBMLK-WATLYSKOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3cccnc3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: YWLVUIVTERCAAP-HFMPRLQTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 490.53, ALogP 2.85, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccccn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: FPURLYVPMZIUKZ-SKPFHBQLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.53, ALogP 2.85, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ncccn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: KJPVTZKBDJLFOA-YDHSSHFGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 491.51, ALogP 2.25, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3nccs3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: NVXSKJUJNSUVLL-SPEDKVCISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 496.56, ALogP 2.91, HBA 6, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): Cc1ccnc([C@]2(O)CC[C@H](N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIKey: GVEGSWDMUUWHFN-WATLYSKOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 504.55, ALogP 3.16, HBA 5, HBD 3, PSA 94.56, QED 0.56
Compound (SMILES): Cc1cccc([C@]2(O)CC[C@H](N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)n1
InChIKey: UVEBLCPJCTXJEQ-WATLYSKOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 504.55, ALogP 3.16, HBA 5, HBD 3, PSA 94.56, QED 0.56
Compound (SMILES): Cc1ccc([C@]2(O)CC[C@H](N[C@H]3CCN(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIKey: HXIUUHJTOUYZOH-WATLYSKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 504.55, ALogP 3.16, HBA 5, HBD 3, PSA 94.56, QED 0.56
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4cccnc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: JVBQOWJARKQGSK-QEMZJVQQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 567.61, ALogP 3.91, HBA 6, HBD 3, PSA 107.45, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ccncc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: CDWWTUFRRQNQHI-QEMZJVQQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 567.61, ALogP 3.91, HBA 6, HBD 3, PSA 107.45, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4cncnc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: IQOVNKMHCGJTLQ-QONNDPFASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 receptor in human PBMC assessed as inhibition of MCP1-mediated leukocyte chemotaxis after 30 mins by microscopy
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 568.6, ALogP 3.31, HBA 7, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4cnccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: AYMVUOQELHPZJV-LXWOLXCRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 568.6, ALogP 3.31, HBA 7, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: ZNSVOHSYDRPBGI-LXWOLXCRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 568.6, ALogP 3.31, HBA 7, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4nccs4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: PKDSRGCOZODOGW-BERHBOFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 573.64, ALogP 3.97, HBA 7, HBD 3, PSA 107.45, QED 0.4
Compound (SMILES): O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncco4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIKey: PMTMOPMSHQVPAW-BERHBOFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.57, ALogP 3.51, HBA 7, HBD 3, PSA 120.59, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: QBBSBGDJPPSSKJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 556.67, ALogP 4.59, HBA 8, HBD 2, PSA 106.17, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccccc4)nc32)c1
InChIKey: JRIQEYXFGMOIRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 400.44, ALogP 4.05, HBA 5, HBD 2, PSA 90.46, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(NC)nc32)c1
InChIKey: LYESCJLRRXBLPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 338.37, ALogP 2.35, HBA 5, HBD 2, PSA 90.46, QED 0.84
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: LMGUBGLYTIBZRC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 498.59, ALogP 3.8, HBA 7, HBD 2, PSA 96.94, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c1
InChIKey: NOVRNVMLNCWCAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 528.62, ALogP 3.81, HBA 8, HBD 2, PSA 106.17, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCC)nc32)c1
InChIKey: UCJOIOBLGZJVCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1.5 hr by FRET assay
Measurement: IC50 = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 542.64, ALogP 4.2, HBA 8, HBD 2, PSA 106.17, QED 0.41