lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)COC2=O
InChIKey: YUCYZHCUXJZMKT-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.51, ALogP 1.27, HBA 9, HBD 0, PSA 102.68, QED 0.48
Compound (SMILES): Cc1cc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)cc2c1C(=O)OC2
InChIKey: LOAYDOHVFZLCRR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.51, ALogP 1.57, HBA 8, HBD 0, PSA 93.45, QED 0.53
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)cc(F)c21
InChIKey: OCBPIEPAVUJOAS-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 450.47, ALogP 1.4, HBA 8, HBD 0, PSA 93.45, QED 0.52
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)cc(Cl)c21
InChIKey: LXARJHMGHFCGNE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 466.93, ALogP 1.92, HBA 8, HBD 0, PSA 93.45, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(-n4cnnn4)cc3)CC2)cc1
InChIKey: PUXFTZRRBCWLRB-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 407.48, ALogP 1.97, HBA 8, HBD 0, PSA 93.22, QED 0.42
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: HKQOYSCGJPIZFG-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.42, ALogP 2.43, HBA 6, HBD 0, PSA 109.83, QED 0.52
Compound (SMILES): O=C1OCc2cc(CC(=O)N3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIKey: OYNPHFRQUFYXCN-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 409.44, ALogP 2.19, HBA 6, HBD 0, PSA 92.99, QED 0.41
Compound (SMILES): O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VWVVYFJIUBMXBZ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.46, ALogP 1.5, HBA 8, HBD 0, PSA 110.29, QED 0.42
Compound (SMILES): N#Cc1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)cc1
InChIKey: HXTQUDYQICAAJV-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 401.47, ALogP 1.46, HBA 7, HBD 0, PSA 90.94, QED 0.62
Compound (SMILES): N#Cc1cccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1
InChIKey: PWPQHTHIFAKRKV-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 401.47, ALogP 1.46, HBA 7, HBD 0, PSA 90.94, QED 0.62
Compound (SMILES): O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(CCc2ccc3nonc3c2)CC1
InChIKey: OMDQMYACEIXKDK-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.46, ALogP 1.13, HBA 9, HBD 0, PSA 106.07, QED 0.46
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: LKLRNYYBQWYHND-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter (unknown origin)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 432.48, ALogP 1.26, HBA 8, HBD 0, PSA 93.45, QED 0.54
Compound (SMILES): O=C1OCc2ccc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)cc21
InChIKey: HJQOSZQZLSSUFD-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.48, ALogP 1.26, HBA 8, HBD 0, PSA 93.45, QED 0.54
Compound (SMILES): O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(CCc2ccc3c(c2)COC3)CC1
InChIKey: AAYRYIFNKRSGOF-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.5, ALogP 1.62, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): O=C1CCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: VQPKBUFFFXCJLP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 430.51, ALogP 1.72, HBA 7, HBD 0, PSA 84.22, QED 0.59
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=S)N3CCCCC3)ccc21
InChIKey: XUWAFIRGUZGIAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 364.56, ALogP 6.15, HBA 2, HBD 0, PSA 8.17, QED 0.4
Compound (SMILES): CCCCCn1c2ccccc2c2cc(CN3CCCCC3)ccc21
InChIKey: NTCPKTSBLCDRJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 334.51, ALogP 5.97, HBA 2, HBD 0, PSA 8.17, QED 0.5
Compound (SMILES): CCCCCn1c2ccccc2c2cc(CN3CCN(C)CC3)ccc21
InChIKey: DTQBKFAICYPMQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 349.52, ALogP 4.73, HBA 3, HBD 0, PSA 11.41, QED 0.6
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)OCC)ncc21
InChIKey: SMIQBGJYAHZANN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 1859 nM (pChEMBL 5.730000019073486)
Descriptors: MW 310.4, ALogP 4.56, HBA 4, HBD 0, PSA 44.12, QED 0.5
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ncc21
InChIKey: ALRMJMSWQTWMRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 136.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 349.48, ALogP 5.01, HBA 3, HBD 0, PSA 38.13, QED 0.61
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)NN3CCCCC3)ncc21
InChIKey: RKDXIXHAGWSDHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 354.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 364.49, ALogP 4.51, HBA 4, HBD 1, PSA 50.16, QED 0.65
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)NCC(C)(C)C)ncc21
InChIKey: JSXJBGNWNNYUBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 351.49, ALogP 5.16, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): CCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: IJBUCAHOZIEBSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 320.44, ALogP 4.83, HBA 2, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): CCCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: NYEDXSGEEHGJAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.52, ALogP 6, HBA 2, HBD 0, PSA 25.24, QED 0.49
Compound (SMILES): CCCCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: XEHAWLSJADOIFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 942.5 nM (pChEMBL 6.03000020980835)
Descriptors: MW 376.54, ALogP 6.39, HBA 2, HBD 0, PSA 25.24, QED 0.44
Compound (SMILES): CCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: WGERETUYZPYUKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 334.46, ALogP 5.22, HBA 2, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): CCOC(=O)CCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: GHXSCJBTJSZYCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 4976 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.47, ALogP 4.37, HBA 4, HBD 0, PSA 51.54, QED 0.62
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2CCCl)N1CCCCC1
InChIKey: PQSLTWQCPMFFOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 340.85, ALogP 4.66, HBA 2, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2CCCCl)N1CCCCC1
InChIKey: VINHTJVUODOJSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 123.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 354.88, ALogP 5.05, HBA 2, HBD 0, PSA 25.24, QED 0.6
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2CCCN1CCS(=O)(=O)CC1)N1CCCCC1
InChIKey: FXOQUOFCHKRUCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 2376 nM (pChEMBL 5.619999885559082)
Descriptors: MW 453.61, ALogP 3.54, HBA 5, HBD 0, PSA 62.62, QED 0.59
Compound (SMILES): O=C(OCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21)N1CCS(=O)(=O)CC1
InChIKey: RPLMXJCLSUVMAV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 2256 nM (pChEMBL 5.650000095367432)
Descriptors: MW 497.62, ALogP 3.68, HBA 6, HBD 0, PSA 88.92, QED 0.5
Compound (SMILES): CS(=O)(=O)NCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: VZAFOXSCFBBHKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 413.54, ALogP 3.36, HBA 4, HBD 1, PSA 71.41, QED 0.63
Compound (SMILES): COCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: DVTOQMKFJZNXIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 1442 nM (pChEMBL 5.840000152587891)
Descriptors: MW 350.46, ALogP 4.46, HBA 3, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2CC1CCOCC1)N1CCCCC1
InChIKey: XPJGJCQEVSPUAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 376.5, ALogP 4.85, HBA 3, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): COC(=O)CCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: UDIVXDRBTSJOGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 1848 nM (pChEMBL 5.730000019073486)
Descriptors: MW 378.47, ALogP 4.37, HBA 4, HBD 0, PSA 51.54, QED 0.62
Compound (SMILES): CN(C)CCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: MFVCXSJFIFGLQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 2387 nM (pChEMBL 5.619999885559082)
Descriptors: MW 363.51, ALogP 4.37, HBA 3, HBD 0, PSA 28.48, QED 0.67
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2Cc1ccncc1)N1CCCCC1
InChIKey: RVHWXPKCVHKXBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 369.47, ALogP 4.86, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2Cc1cccnc1)N1CCCCC1
InChIKey: YQENJWOXTWGQGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 369.47, ALogP 4.86, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2Cc1ccccn1)N1CCCCC1
InChIKey: MZEOFGFZPHAUMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 369.47, ALogP 4.86, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): CCCCCn1c2ccc(C(=O)N3CCCCC3)cc2c2ccc(OC)cc21
InChIKey: LHILAHDXYGCIPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Partial agonist activity at human recombinant CB1 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 118.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 378.52, ALogP 5.62, HBA 3, HBD 0, PSA 34.47, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(Cc2ccccc2)CC1
InChIKey: OJRDPGPSJAPOJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 332.43, ALogP 1.05, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: KGVVJMBTDWUHCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 376.44, ALogP 0.78, HBA 7, HBD 1, PSA 97.99, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCC(Cc2ccccc2)CC1
InChIKey: CXCMAMCBVCJXQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 331.44, ALogP 2.19, HBA 4, HBD 1, PSA 76.29, QED 0.93
Compound (SMILES): Cc1cc(C)n(-c2ccncc2S(N)(=O)=O)n1
InChIKey: SROYSONGEQSTTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 252.3, ALogP 0.53, HBA 5, HBD 1, PSA 90.87, QED 0.84
Compound (SMILES): Cc1nn(-c2ccncc2S(N)(=O)=O)c(C)c1C
InChIKey: VIGRGTWPXDVYDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 266.33, ALogP 0.84, HBA 5, HBD 1, PSA 90.87, QED 0.87
Compound (SMILES): CCCCc1c(C)nn(-c2ccncc2S(N)(=O)=O)c1C
InChIKey: CKSYHALTDNVTKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 308.41, ALogP 1.87, HBA 5, HBD 1, PSA 90.87, QED 0.91
Compound (SMILES): CCOC(=O)CCc1c(C)nn(-c2ccncc2S(N)(=O)=O)c1C
InChIKey: IARJJKKHWWYUSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 352.42, ALogP 1.03, HBA 7, HBD 1, PSA 117.17, QED 0.78
Compound (SMILES): CCc1cc(CC)n(-c2ccncc2S(N)(=O)=O)n1
InChIKey: ZCMUSNXJUORREU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 280.35, ALogP 1.04, HBA 5, HBD 1, PSA 90.87, QED 0.91
Compound (SMILES): CSc1nc(N)n(-c2ccncc2S(N)(=O)=O)n1
InChIKey: VPPAXTRQUWCOJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 286.34, ALogP -0.39, HBA 8, HBD 2, PSA 129.78, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccccc2)CC1
InChIKey: BOUAJWCHBMKELU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 318.4, ALogP 1.06, HBA 5, HBD 1, PSA 79.53, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: BBKFOQCRDAHPDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.85, ALogP 1.71, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccc(F)cc2)CC1
InChIKey: QVROIEXRBSTOIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 336.39, ALogP 1.19, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccccc2F)CC1
InChIKey: BTRGXXLRTXHSFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 336.39, ALogP 1.19, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: KERVCQQPIQCZTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 387.29, ALogP 2.36, HBA 5, HBD 1, PSA 79.53, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(c2ccncc2S(N)(=O)=O)CC1
InChIKey: NKDFYJLFMUNEAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 348.43, ALogP 1.06, HBA 6, HBD 1, PSA 88.76, QED 0.89
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3ccncc3S(N)(=O)=O)CC2)c1
InChIKey: GHVYIQQILVQRTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 346.46, ALogP 1.67, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccccn2)CC1
InChIKey: VCAZFWVXVKEZAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 319.39, ALogP 0.45, HBA 6, HBD 1, PSA 92.42, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ncccn2)CC1
InChIKey: DNYJMYWRVNNZKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 320.38, ALogP -0.15, HBA 7, HBD 1, PSA 105.31, QED 0.84
Compound (SMILES): CNc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1
InChIKey: BZVIIPOKCSDKTI-PSASIEDQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 284.32, ALogP 1.46, HBA 6, HBD 3, PSA 106.49, QED 0.79
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1nc(N2CCCCC2)nc2c(=O)[nH]ccc12
InChIKey: ZNXONFKMMRQSLC-TZMCWYRMSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 338.42, ALogP 2.41, HBA 6, HBD 2, PSA 97.7, QED 0.89
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1nc(N2CCOCC2)nc2c(=O)[nH]ccc12
InChIKey: MKNPBUAZNCDUDL-DGCLKSJQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 340.39, ALogP 1.26, HBA 7, HBD 2, PSA 106.93, QED 0.87
Compound (SMILES): CN(CCO)c1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1
InChIKey: YVNDUIDRVJBLLW-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 328.38, ALogP 0.85, HBA 7, HBD 3, PSA 117.93, QED 0.74
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1nc(-c2ccccc2)nc2c(=O)[nH]ccc12
InChIKey: KGDNLTPRJGUGQS-UKRRQHHQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 331.38, ALogP 3.09, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1nc(-c2cn[nH]c2)nc2c(=O)[nH]ccc12
InChIKey: VQNBXWDMQVKMEV-BXKDBHETSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 321.34, ALogP 1.81, HBA 6, HBD 3, PSA 123.14, QED 0.68
Compound (SMILES): CCc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1
InChIKey: OUAYPLUHINPFJL-MWLCHTKSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 283.34, ALogP 1.98, HBA 5, HBD 2, PSA 94.46, QED 0.9
Compound (SMILES): N#C[C@H]1CCC[C@H]1Nc1ncnc2c(=O)[nH]ccc12
InChIKey: RSGDPBGFGVDKNP-PSASIEDQSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 255.28, ALogP 1.42, HBA 5, HBD 2, PSA 94.46, QED 0.85
Compound (SMILES): N#CC1CCCC1Nc1ncnc2c(=O)[nH]ccc12
InChIKey: RSGDPBGFGVDKNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 255.28, ALogP 1.42, HBA 5, HBD 2, PSA 94.46, QED 0.85
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(-c4cnc(N)nc4)c3c2)cc(OC)c1OC
InChIKey: GNZKXRXWADXJOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as inhibition of diclofenac metabolism by HPLC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.4, ALogP 3.29, HBA 7, HBD 2, PSA 108.17, QED 0.55
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cnc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: GOTKZROZHBWZJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of wild type human CDK2 by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 422.54, ALogP 4.52, HBA 4, HBD 2, PSA 63.84, QED 0.45
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1
InChIKey: QKKIWEILHCXECO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of wild type human GSK3B by high throughput ATP-[33P] radiolabeled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.55, ALogP 5.13, HBA 3, HBD 2, PSA 50.95, QED 0.42
Compound (SMILES): COc1cc(-c2cnc3[nH]c(=O)n(-c4ccc5[nH]ccc5c4)c3n2)cc(OC)c1OC
InChIKey: NMMATNQHSAAIGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q80XI6
Assay: Inhibition of MLK3 in mouse BV2 cells assessed as inhibition of LPS-induced TNFalpha release after 8 hrs by ELISA
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 417.43, ALogP 3.28, HBA 7, HBD 2, PSA 107.05, QED 0.45
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cc(OC)c1OC
InChIKey: UQHKXSZPEUNUDH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as inhibition of diclofenac metabolism by HPLC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.45, ALogP 5.4, HBA 4, HBD 2, PSA 72.16, QED 0.41
Compound (SMILES): Nc1ccc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cn1
InChIKey: YVKIJUOXNIWLHR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as inhibition of midazolam metabolism by HPLC/MS analysis
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 325.38, ALogP 4.36, HBA 3, HBD 3, PSA 83.38, QED 0.45
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(-c4ccc(N)nc4)c3c2)cc(OC)c1OC
InChIKey: DFBYFJSXUCUKLA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as inhibition of diclofenac metabolism by HPLC/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.42, ALogP 3.9, HBA 6, HBD 2, PSA 95.28, QED 0.55
Compound (SMILES): Nc1ncc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cn1
InChIKey: MPTRQLXNBJOFSI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of dextromethorphan metabolism by HPLC/MS analysis
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 326.36, ALogP 3.75, HBA 4, HBD 3, PSA 96.27, QED 0.46
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3O)=NN2C(=O)Oc2ccccc2)cc1
InChIKey: FCXZXEWDBADHAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive reversible inhibition of human recombinant MAO-A expressed in baculovirus infected BT1 insect cells using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorimetric analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.42, ALogP 5.05, HBA 4, HBD 1, PSA 62.13, QED 0.7
Compound (SMILES): CCn1c(C(=O)N[C@@H](C)CO)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: SLBBZSWGKDNDJZ-JINQPTGOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of fluormone VDR red from human full-length VDR after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 115.3 nM (pChEMBL 6.940000057220459)
Descriptors: MW 472.67, ALogP 4.82, HBA 5, HBD 3, PSA 83.72, QED 0.44
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccc(C(F)(F)F)cc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: IXJVEHYKTSIFNX-FIHBIKDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned mu opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 496.53, ALogP 4.36, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@H]2O6)cc1
InChIKey: JMZGAHIKVXMRSE-QXTCFCJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned mu opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 25.16 nM (pChEMBL 7.599999904632568)
Descriptors: MW 458.56, ALogP 3.35, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: BDSJWYGNIYCHQA-PWGNIBDOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned mu opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 473.53, ALogP 3.25, HBA 6, HBD 1, PSA 93.94, QED 0.31
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2ccccc2)C=C[C@H]3[C@H]1C5
InChIKey: HBGUKHSNIWDVFP-XUZRCCIISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse cloned mu opioid receptor expressed in CHO cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 414.51, ALogP 3.04, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2ccc(Cl)cc2)C=C[C@H]3[C@H]1C5
InChIKey: YZMTWFVBOAETSA-YCGWHSRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned mu opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 448.95, ALogP 3.69, HBA 4, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C=C[C@H]3[C@H]1C5
InChIKey: JYYKOIOZVZRBIF-YCGWHSRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned mu opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 482.5, ALogP 4.05, HBA 4, HBD 2, PSA 61.8, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)cc1
InChIKey: STRYOGIFBUYJDA-FIHBIKDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned mu opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 444.53, ALogP 3.04, HBA 5, HBD 2, PSA 71.03, QED 0.56
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)C=C[C@H]3[C@H]1C5
InChIKey: CTGAOJLPCFKBDX-WBBZJJEJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned mu opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 459.5, ALogP 2.94, HBA 6, HBD 2, PSA 104.94, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccccc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: IVPOHUDCDNUQNG-VXOIOZJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned mu opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 4.73 nM (pChEMBL 8.319999694824219)
Descriptors: MW 428.53, ALogP 3.34, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccc(Cl)cc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: NPGTVLMLLXCWIF-FIHBIKDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-BNtxA from mouse cloned mu opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 462.98, ALogP 3.99, HBA 4, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCCCCC1CCCCC1
InChIKey: JRAYHZWPXHIVJI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 using NFF-2 as substrate after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.97, ALogP 3.96, HBA 3, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): CNC(=O)N1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1
InChIKey: FMXIIIZGXBOJGX-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as tolbutamide hydroxylation after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.5, ALogP 0.64, HBA 7, HBD 3, PSA 98.41, QED 0.59
Compound (SMILES): Cc1ccc(-c2csc(=N)n2CC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: QPNYSIWOKUFJDJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 392.53, ALogP 3.35, HBA 5, HBD 1, PSA 52.33, QED 0.74
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: ISGVIWPJZIQAJO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 412.95, ALogP 3.7, HBA 5, HBD 1, PSA 52.33, QED 0.71
Compound (SMILES): N=c1scc(-c2ccccc2)n1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: FFEHZWWAKZFKGK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 378.5, ALogP 3.04, HBA 5, HBD 1, PSA 52.33, QED 0.76
Compound (SMILES): CC(=O)N1CCN(C(=O)Cn2c(-c3ccc(C)cc3)csc2=N)CC1
InChIKey: ZIFWCHUSQIPOCD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 358.47, ALogP 1.7, HBA 5, HBD 1, PSA 69.4, QED 0.91
Compound (SMILES): CC(=O)N1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)csc2=N)CC1
InChIKey: PIDHTUREIXPEFO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 11340 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.89, ALogP 2.04, HBA 5, HBD 1, PSA 69.4, QED 0.89
Compound (SMILES): Cc1ccc(-c2csc(=N)n2CC(=O)N2CCN(C)CC2)cc1
InChIKey: RVXLBYMWQICVBU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 19270 nM (pChEMBL 4.710000038146973)
Descriptors: MW 330.46, ALogP 1.78, HBA 5, HBD 1, PSA 52.33, QED 0.93
Compound (SMILES): CC(=O)N1CCN(C(=O)Cn2c(-c3ccccc3)csc2=N)CC1
InChIKey: UJTCLCSSFRMSEH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 10910 nM (pChEMBL 4.960000038146973)
Descriptors: MW 344.44, ALogP 1.39, HBA 5, HBD 1, PSA 69.4, QED 0.91
Compound (SMILES): CN1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)csc2=N)CC1
InChIKey: AXKCLMARXPEYOI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 350.88, ALogP 2.12, HBA 5, HBD 1, PSA 52.33, QED 0.92
Compound (SMILES): Cc1ccc(-c2csc(=N)n2CC(=O)N2CCOCC2)cc1
InChIKey: MXCHJXBXBFDTNS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 317.41, ALogP 1.86, HBA 5, HBD 1, PSA 58.32, QED 0.94
Compound (SMILES): CN1CCN(C(=O)Cn2c(-c3ccccc3)csc2=N)CC1
InChIKey: XYYGTTPKVXBPPI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 316.43, ALogP 1.47, HBA 5, HBD 1, PSA 52.33, QED 0.93
Compound (SMILES): N=c1scc(-c2ccccc2)n1CC(=O)N1CCOCC1
InChIKey: BPAPVVZKFSFVIH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 303.39, ALogP 1.55, HBA 5, HBD 1, PSA 58.32, QED 0.94
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1CC(=O)N1CCOCC1
InChIKey: IHOGKRIRHORAHV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 337.83, ALogP 2.21, HBA 5, HBD 1, PSA 58.32, QED 0.93
Compound (SMILES): COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)C(F)F)CC3)c(F)c2)C(=O)O1
InChIKey: UFLCSYKVIUPYKK-LBPRGKRZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as tolbutamide hydroxylation after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.47, ALogP 1.09, HBA 7, HBD 2, PSA 86.38, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCN1CCc3c(OCCF)cccc3C1=O)CC2
InChIKey: LXZHKHWPFHAUAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293-EBNA cells after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 442.53, ALogP 3.5, HBA 5, HBD 0, PSA 51.24, QED 0.6
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)ccn1
InChIKey: KJAMWQZICMXSKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 434.54, ALogP 2.38, HBA 6, HBD 2, PSA 100.25, QED 0.66
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCCC(F)(F)F)c5ccccc54)CC3)CC2)ccn1
InChIKey: JVNKPOHWBICHOM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 544.62, ALogP 4.2, HBA 7, HBD 1, PSA 89.39, QED 0.48
Compound (SMILES): COCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccnc(N)c4)CC3)CC2)c2ccccc21
InChIKey: FYZINNJJPXURBD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.62, ALogP 2.5, HBA 8, HBD 1, PSA 98.62, QED 0.54
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCN5CCOCC5)c5ccccc54)CC3)CC2)ccn1
InChIKey: PVPHPEBVXPEONF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 547.7, ALogP 2.19, HBA 9, HBD 1, PSA 101.86, QED 0.48
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCN5CCOCC5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: KYGYDBWEUNNQKG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 565.69, ALogP 2.33, HBA 9, HBD 1, PSA 101.86, QED 0.47
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCCC(F)(F)F)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: KODNBJZZDKPFDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 562.61, ALogP 4.34, HBA 7, HBD 1, PSA 89.39, QED 0.43
Compound (SMILES): CC(C)Cn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccnc(N)c4)CC3)CC2)c2ccc(F)cc21
InChIKey: TXRQOKKFUWBRKJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.64, ALogP 3.65, HBA 7, HBD 1, PSA 89.39, QED 0.55
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CC(F)(F)F)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: QWEGNKRBUGIZBY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.56, ALogP 3.56, HBA 7, HBD 1, PSA 89.39, QED 0.51
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CC5CC5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: KARTZJAENYQGIZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 506.63, ALogP 3.4, HBA 7, HBD 1, PSA 89.39, QED 0.55
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(C5CCCC5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: HYUUZONCAYJTHP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 520.65, ALogP 4.11, HBA 7, HBD 1, PSA 89.39, QED 0.55
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CC5CCCCC5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: USFZHGOWALHXMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 548.71, ALogP 4.58, HBA 7, HBD 1, PSA 89.39, QED 0.49
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5ccc(F)c(F)c5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: OKCJFCOBXGHPBV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 564.61, ALogP 4.26, HBA 7, HBD 1, PSA 89.39, QED 0.39
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5cc(F)cc(F)c5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: PHYADSPDZPCYNR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 564.61, ALogP 4.26, HBA 7, HBD 1, PSA 89.39, QED 0.39
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5ccccn5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: ILGIWHFMFHNSOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.62, ALogP 3.38, HBA 8, HBD 1, PSA 102.28, QED 0.43