lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC3(C2)OC(=O)N(C(C)C)C3=O)CC1
InChIKey: FUUOXSZQIOKPPS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 556.69, ALogP 3.57, HBA 8, HBD 2, PSA 124.18, QED 0.58
Compound (SMILES): CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC3(C2)N=C(C)N(C(C)C)C3=O)CC1
InChIKey: JYAWOELLOJIOGA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 553.73, ALogP 3.85, HBA 7, HBD 2, PSA 110.24, QED 0.58
Compound (SMILES): CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC3(C2)NC(=O)N(C(C)C)C3=O)CC1
InChIKey: AKUXSTUUYYHYFK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 555.71, ALogP 3.15, HBA 7, HBD 3, PSA 126.98, QED 0.49
Compound (SMILES): COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)C(c2cccc(Cl)c2)C(C(=O)O)=CN1
InChIKey: CDAMGKMVUXMGDT-JXMROGBWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.92, ALogP 4.12, HBA 6, HBD 2, PSA 94.09, QED 0.42
Compound (SMILES): COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)C(c2ccc(Cl)cc2)C(C(=O)O)=CN1
InChIKey: XARRKQQSGMKEIY-RMKNXTFCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 469.92, ALogP 4.12, HBA 6, HBD 2, PSA 94.09, QED 0.42
Compound (SMILES): COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)C(c2cc(Cl)cc(Cl)c2)C(C(=O)O)=CN1
InChIKey: RVBHWRBXUWZGKP-RMKNXTFCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.37, ALogP 4.78, HBA 6, HBD 2, PSA 94.09, QED 0.38
Compound (SMILES): COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)C(c2ccc(Cl)c(Cl)c2)C(C(=O)O)=CN1
InChIKey: QEKZJHDIOBYDIK-RMKNXTFCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 504.37, ALogP 4.78, HBA 6, HBD 2, PSA 94.09, QED 0.38
Compound (SMILES): COc1ccc(C2C(C(=O)O)=CNC(C(OC)OC)=C2C(=O)OC/C=C/c2ccccc2)cc1Cl
InChIKey: MNPCYUIPZOBQKZ-JXMROGBWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 499.95, ALogP 4.13, HBA 7, HBD 2, PSA 103.32, QED 0.37
Compound (SMILES): COc1c(Cl)cc(C2C(C(=O)O)=CNC(C(OC)OC)=C2C(=O)OC/C=C/c2ccccc2)cc1Cl
InChIKey: LWFVCQIIGFWCHV-JXMROGBWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 534.39, ALogP 4.79, HBA 7, HBD 2, PSA 103.32, QED 0.33
Compound (SMILES): COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)C(c2cccc(C(F)(F)F)c2)C(C(=O)O)=CN1
InChIKey: BNSVAAGAODTIFW-JXMROGBWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 503.47, ALogP 4.49, HBA 6, HBD 2, PSA 94.09, QED 0.38
Compound (SMILES): O=C(O)C1=CNC=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc(Cl)c1
InChIKey: ZANHNVIIYGGYGW-VMPITWQZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.84, ALogP 4.14, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): O=C(O)C1=CNC=C(C(=O)OC/C=C/c2ccccc2)C1c1ccc(Cl)cc1
InChIKey: QCBLVEOJFDTYFZ-QPJJXVBHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.84, ALogP 4.14, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): O=C(O)C1=CNC=C(C(=O)OC/C=C/c2ccccc2)C1c1ccc(Cl)c(Cl)c1
InChIKey: HMRRVXVOLFRPCV-QPJJXVBHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 430.29, ALogP 4.79, HBA 4, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): O=C(O)C1=CNC=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc(C(F)(F)F)c1
InChIKey: CJBYVDGIUVDKNQ-VMPITWQZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.39, ALogP 4.5, HBA 4, HBD 2, PSA 75.63, QED 0.66
Compound (SMILES): COc1ccc(C2C(C(=O)O)=CNC=C2C(=O)OC/C=C/c2ccccc2)cc1Cl
InChIKey: DOJAQNDIRBPMDC-VMPITWQZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.87, ALogP 4.14, HBA 5, HBD 2, PSA 84.86, QED 0.65
Compound (SMILES): COc1c(Cl)cc(C2C(C(=O)O)=CNC=C2C(=O)OC/C=C/c2ccccc2)cc1Cl
InChIKey: XMRQBELUXDSFET-VMPITWQZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 460.31, ALogP 4.8, HBA 5, HBD 2, PSA 84.86, QED 0.58
Compound (SMILES): Cc1ccc(CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)cc1
InChIKey: RMCWHWNASPDIRD-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Competitive inhibition of Epac2 using fluorescent nucleotide analog 8-NBD-cAMP by fluorescence analysis
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 339.46, ALogP 4.29, HBA 4, HBD 1, PSA 69.54, QED 0.67
Compound (SMILES): Cc1cc(C)cc(CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c1
InChIKey: NOUSFGCKMCRORF-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Competitive inhibition of Epac2 using fluorescent nucleotide analog 8-NBD-cAMP by fluorescence analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.49, ALogP 4.6, HBA 4, HBD 1, PSA 69.54, QED 0.64
Compound (SMILES): Cc1ccc(CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c(C)c1
InChIKey: SPAGUFALSCAYAY-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Competitive inhibition of Epac2 using fluorescent nucleotide analog 8-NBD-cAMP by fluorescence analysis
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.49, ALogP 4.6, HBA 4, HBD 1, PSA 69.54, QED 0.64
Compound (SMILES): N#Cc1c(C2CCCCC2)nc(SCc2ccccc2)[nH]c1=O
InChIKey: VYDOVCWEEYERJF-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Competitive inhibition of Epac2 using fluorescent nucleotide analog 8-NBD-cAMP by fluorescence analysis
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 325.44, ALogP 3.98, HBA 4, HBD 1, PSA 69.54, QED 0.68
Compound (SMILES): Cc1cc(C)c(CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c(C)c1
InChIKey: DWKWGVMWIGEJTO-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Competitive inhibition of Epac2 using fluorescent nucleotide analog 8-NBD-cAMP by fluorescence analysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 367.52, ALogP 4.91, HBA 4, HBD 1, PSA 69.54, QED 0.62
Compound (SMILES): Cc1ccc(C)c(CSc2nc(C(C)C)c(C#N)c(=O)[nH]2)c1
InChIKey: GQYDCULPSPQRKW-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Competitive inhibition of Epac2 using fluorescent nucleotide analog 8-NBD-cAMP by fluorescence analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.43, ALogP 3.67, HBA 4, HBD 1, PSA 69.54, QED 0.69
Compound (SMILES): Cc1ccc(C)c(CSc2nc(C3CC3)c(C#N)c(=O)[nH]2)c1
InChIKey: MRWYKBYCVJIIQJ-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Competitive inhibition of Epac2 using fluorescent nucleotide analog 8-NBD-cAMP by fluorescence analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.41, ALogP 3.43, HBA 4, HBD 1, PSA 69.54, QED 0.69
Compound (SMILES): Cc1ccc(C)c(CSc2nc(C3CCCC3)c(C#N)c(=O)[nH]2)c1
InChIKey: QLLWRTHDHRGHQZ-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Competitive inhibition of Epac2 using fluorescent nucleotide analog 8-NBD-cAMP by fluorescence analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 339.46, ALogP 4.21, HBA 4, HBD 1, PSA 69.54, QED 0.67
Compound (SMILES): c1ccc(CN2C3CCC2CC3)cc1
InChIKey: ITUMTGGIBOPIJQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 dopamine receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 187.29, ALogP 2.81, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Fc1cccc(CN2C3CCC2CC3)c1
InChIKey: HJOLMLNXMCFYQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 dopamine receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.28, ALogP 2.95, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1ccc(CN2C3CCC2CC3)cc1OC
InChIKey: MFKYGKXYJBKSQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 dopamine receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): C1CCC(CN2C3CCC2CC3)CC1
InChIKey: JVHYCBRRZUMPEJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 193.33, ALogP 3.19, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C1CC2CCC1N2CC12C3C4C5C3C1C5C42
InChIKey: TWUZJTIHFYRNSV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 213.32, ALogP 1.98, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): c1ccc(CCN2C3CCC2CC3)cc1
InChIKey: JJTSIVODPMDGBG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 201.31, ALogP 2.86, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Fc1cccc(CCN2C3CCC2CC3)c1
InChIKey: URNOPSHFIGOPOJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 219.3, ALogP 3, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): c1ccc(CCN2C3CCC2CC3)nc1
InChIKey: SRRZEMVAQOSBLB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 3826 nM (pChEMBL 5.420000076293945)
Descriptors: MW 202.3, ALogP 2.25, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): Fc1cccc(CCCN2C3CCC2CC3)c1
InChIKey: LCBQDWKMNGEPLD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 233.33, ALogP 3.39, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): c1ccc(CN2CCCC2)cc1
InChIKey: CWEGCQIIDCZZED-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 161.25, ALogP 2.28, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): Fc1cccc(CN2CCCC2)c1
InChIKey: PRKCBGIXZFUCEF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 179.24, ALogP 2.42, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COc1ccc(CN2CCCC2)cc1OC
InChIKey: MIZXZRHARATZMK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 2.3, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): C1CCC(CN2CCCC2)CC1
InChIKey: ADGIWWYGVBZYMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 167.3, ALogP 2.66, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): c1ccc(CCN2CCCC2)cc1
InChIKey: KLUCWWVQVUXBSE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 2731 nM (pChEMBL 5.559999942779541)
Descriptors: MW 175.28, ALogP 2.32, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Fc1cccc(CCN2CCCC2)c1
InChIKey: PXBKRGXXBYALIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 dopamine receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.26, ALogP 2.46, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Fc1cccc(CCCN2CCCC2)c1
InChIKey: VBKWQJLSFFFYLC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of D2 dopamine receptor
Measurement: Ki = 9914 nM (pChEMBL 5)
Descriptors: MW 207.29, ALogP 2.85, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nccc3c2[nH]c2ccccc23)cc1
InChIKey: LOZZGBIIZKNDHV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 1 hr by absorbance based microplate reader analysis
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 289.29, ALogP 4.29, HBA 3, HBD 1, PSA 71.82, QED 0.44
Compound (SMILES): CC(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: NYFHLMPBJJJPCI-OAQYLSRUSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.42, ALogP 3.35, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC(=O)N1CCC[C@]1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: NYFHLMPBJJJPCI-NRFANRHFSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.42, ALogP 3.35, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC(=O)N1c2ccccc2CC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: NGCUUQPCZYTOLO-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.46, ALogP 4.32, HBA 3, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)CCc1ccccc1
InChIKey: RJCQPOIUXHTRQG-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.45, ALogP 3.81, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccc(F)cc1)C(=O)CCc1ccc(F)cc1
InChIKey: DTIUJXVRHQAXOC-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.43, ALogP 4.09, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CC(=O)N1CCCC1(COCc1ccccc1)Cc1ccccc1
InChIKey: PSURHEZJEGFRBZ-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.44, ALogP 3.83, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C1=N[C@H](c2ccccc2)CO1
InChIKey: YBYWMKSMBQDBKC-AIBWNMTMSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.45, ALogP 3.78, HBA 3, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)c1nc(-c2ccccc2)co1
InChIKey: JXDSWXXRALNWEU-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.43, ALogP 4.42, HBA 3, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): O=C1CCCC2CCC(Cc3ccccc3)(C(=O)OCc3ccccc3)N12
InChIKey: DHYDOGGNCHCNJT-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.46, ALogP 3.89, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCN(Cc2ccccc2)CC1
InChIKey: RVAQGDLGGDLLDD-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.4, ALogP 2.75, HBA 4, HBD 0, PSA 53.76, QED 0.68
Compound (SMILES): O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(Cc2ccccc2)CC1
InChIKey: YLPNMGQEJSGGBT-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Inhibition of rat KCC2 expressed in human Sk-Hep cells assessed as induction off Rb+ flux by atomic absorption spectroscopic analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 427.3, ALogP 3.51, HBA 4, HBD 0, PSA 53.76, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1O
InChIKey: XPWJPQDFIHMNMA-MZQFDOALSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat IP3R1 expressed in chicken DT40 cells assessed as induction of Ca2+ release
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 589.34, ALogP -3.92, HBA 16, HBD 9, PSA 311.75, QED 0.13
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2O)[C@H]1OP(=O)(O)O
InChIKey: YFNJHMZWYDNXMP-MZQFDOALSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat IP3R1 expressed in chicken DT40 cells assessed as induction of Ca2+ release
Measurement: EC50 = 53030 nM (pChEMBL 4.28000020980835)
Descriptors: MW 589.34, ALogP -3.92, HBA 16, HBD 9, PSA 311.75, QED 0.13
Compound (SMILES): O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](O)C(O)O[C@@H]1CO
InChIKey: PQDZSYLXZHTVEF-IVMDWMLBSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat IP3R1 expressed in chicken DT40 cells assessed as induction of Ca2+ release
Measurement: EC50 = 25190 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.11, ALogP -2.99, HBA 8, HBD 7, PSA 203.44, QED 0.25
Compound (SMILES): Cc1ccsc1/C=C/c1nc(N)nc(-c2ccccc2O)n1
InChIKey: LYXVHWMMKGFVBV-VOTSOKGWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 310.38, ALogP 3.37, HBA 6, HBD 2, PSA 84.92, QED 0.77
Compound (SMILES): Nc1cccc(CC2SC(=O)NC2=O)c1
InChIKey: WFKLCAMMJLTHON-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 222.27, ALogP 1.16, HBA 4, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): Cc1csc(-c2coc3cc(OCC(=O)O)cc(C)c3c2=O)n1
InChIKey: ZEIRIYJTRSQIFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 331.35, ALogP 3, HBA 6, HBD 1, PSA 89.63, QED 0.79
Compound (SMILES): COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(F)cc1
InChIKey: DTKJWTOMZQJZSY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 367.38, ALogP 3.11, HBA 4, HBD 2, PSA 78.45, QED 0.73
Compound (SMILES): O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1
InChIKey: JHUQHPVXHDWQFJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 340.36, ALogP 2.4, HBA 4, HBD 2, PSA 79.78, QED 0.51
Compound (SMILES): CC1CC(c2ccccc2)n2nc(N3C(=O)C4CC=CCC4C3=O)nc2N1
InChIKey: WEJNRRKULRNDDB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.42, ALogP 2.53, HBA 6, HBD 1, PSA 80.12, QED 0.66
Compound (SMILES): COc1ccc(N2CC(C(=O)NC(Cc3ccccc3)C(=O)O)CC2=O)cc1
InChIKey: YNSVRVIBICMHME-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 382.42, ALogP 1.86, HBA 4, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): CC(=O)Oc1cc(C)c2c(=O)c(-c3nc(C)cs3)coc2c1
InChIKey: OQYYCNKLOBIHII-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 315.35, ALogP 3.46, HBA 6, HBD 0, PSA 69.4, QED 0.53
Compound (SMILES): CCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OC(C)=O
InChIKey: FVMKJEVPLWCLMC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 343.4, ALogP 4.1, HBA 6, HBD 0, PSA 69.4, QED 0.53
Compound (SMILES): CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCC(=O)OC(C)C
InChIKey: YONWQHLMHQQTEV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.46, ALogP 4.12, HBA 7, HBD 0, PSA 78.63, QED 0.59
Compound (SMILES): CC(C)c1nc(N)nc(-c2ccccc2O)n1
InChIKey: YKOVUPRWHICZKA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 230.27, ALogP 1.95, HBA 5, HBD 2, PSA 84.92, QED 0.82
Compound (SMILES): COC1CCN(c2cccc(-c3nc(N)nc(-c4ccccc4O)n3)c2)CC1
InChIKey: WGFLLKYIRNKGKW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.45, ALogP 3.11, HBA 7, HBD 2, PSA 97.39, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: XOVXGEANVVAAJE-LAGNKGSJSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 3010.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: AEHHUKAULRLFJU-CQXCVOCJSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 2952.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: UMWATRUECUZHIU-RQVBDAOGSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3002.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: GXANPWQNTKOXCL-RDSBLSFSSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3016.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: UWSQLHRGKDYGIF-DMJOTEDISA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3067.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: AZDWNRQVHUSYIK-FBAKYLSTSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 3065.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: USWZHHQOGGRAAM-QATJPELFSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 3079.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: YBEPHEJUYGVTTC-OYBDWANESA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 3109.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: DKOCVCGXDRCNQD-MKHRAEQFSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 cells
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 3166.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CVPCODUSMQMWGW-JPBHZNRMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Displacement of europium-labelled H2 relaxin from RXFP1 expressed in HEK-293T cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3978.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MRAHLSODDWUQHW-VCHJCTKQSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Displacement of europium-labelled H2 relaxin from RXFP1 expressed in HEK-293T cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3822.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: HFIFXIGKSQVTPB-BHSNQUQDSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Displacement of europium-labelled H2 relaxin from RXFP1 expressed in HEK-293T cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3553.14
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(-c3ccc(Cl)cc3)c3ccccc3n12
InChIKey: GPIBZONCMPLCMY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.82, ALogP 4.35, HBA 5, HBD 0, PSA 52.19, QED 0.46
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(-c3ccc(Cl)cc3)c3ccccc3n12
InChIKey: SAOPWECJKRPNMG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 362.78, ALogP 3.95, HBA 6, HBD 0, PSA 65.33, QED 0.48
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(CCc3ccccc3)c3ccccc3n12
InChIKey: KSXSOEGTPRCMSB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 366.42, ALogP 3.95, HBA 5, HBD 0, PSA 52.19, QED 0.48
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(CCc3ccccc3)c3ccccc3n12
InChIKey: TYMRXESQMJNRFG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 3.55, HBA 6, HBD 0, PSA 65.33, QED 0.49
Compound (SMILES): O=c1c(-c2ccccc2)nnc2n(-c3ccccc3)c3ccc(Cl)cc3n12
InChIKey: IKDAEWKBUQVMQD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.82, ALogP 4.35, HBA 5, HBD 0, PSA 52.19, QED 0.46
Compound (SMILES): O=c1c(-c2ccco2)nnc2n(-c3ccccc3)c3ccc(Cl)cc3n12
InChIKey: OEWNQGXQPWIWBZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.78, ALogP 3.95, HBA 6, HBD 0, PSA 65.33, QED 0.48
Compound (SMILES): Cc1cn(Cc2cn(CCCCC(F)(F)P(=O)(O)O)nn2)c(=O)[nH]c1=O
InChIKey: BAOARLKDUMTATN-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Competitive inhibition of Escherichia coli thymidine phosphorylase incubated for 20 mins at room temperature followed by 5 mins incubation at 90 degC by Lineweaver-Burk plot analysis
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 393.29, ALogP 0.43, HBA 7, HBD 3, PSA 143.1, QED 0.44
Compound (SMILES): O=P(O)(O)CCCCCCCCn1ccc2c(O)nc(O)nc21
InChIKey: RSIYHJRJHUVHDW-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Competitive inhibition of Escherichia coli thymidine phosphorylase incubated for 20 mins at room temperature followed by 5 mins incubation at 90 degC by Lineweaver-Burk plot analysis
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 343.32, ALogP 2.36, HBA 6, HBD 4, PSA 128.7, QED 0.41
Compound (SMILES): Cc1c(C(=O)N2CCC(C(N)=O)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: HCRHKHNIDPJLBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 567.9, ALogP 6.47, HBA 4, HBD 1, PSA 81.22, QED 0.3
Compound (SMILES): CCNC1(C(N)=O)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: DUWHBNLZCXTBMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 534.88, ALogP 4.88, HBA 5, HBD 2, PSA 93.25, QED 0.47
Compound (SMILES): Cc1c(C(=O)N2CCC(NC(=O)OC(C)(C)C)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IFFMOLDJKZHPFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 640.01, ALogP 8.46, HBA 5, HBD 1, PSA 76.46, QED 0.24
Compound (SMILES): Cc1c(C(=O)N2CCC(N)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GGAOQZJBOLXKMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 539.89, ALogP 6.9, HBA 4, HBD 1, PSA 64.15, QED 0.31
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: ORLIODSYOQPPKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 581.93, ALogP 7.08, HBA 4, HBD 1, PSA 67.23, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCC(NS(C)(=O)=O)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VEYCBGYNIPKZRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 617.99, ALogP 6.49, HBA 5, HBD 1, PSA 84.3, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCC(NC(=O)NC(C)(C)C)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JEVGYRWCLSAYBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 639.03, ALogP 8.04, HBA 4, HBD 2, PSA 79.26, QED 0.23
Compound (SMILES): Cc1c(C(=O)N2CCC(NC(=O)NCc3ccccc3)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IIUREMDDZYQCFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 673.04, ALogP 8.44, HBA 4, HBD 2, PSA 79.26, QED 0.18
Compound (SMILES): Cc1c(C(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LZCUWHSBVJZZNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 677.01, ALogP 8.9, HBA 4, HBD 2, PSA 79.26, QED 0.19
Compound (SMILES): Cc1c(C(=O)N2CCC(NC(=O)Nc3ccc(N(C)C)cc3)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZMISFODKGOSBNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 1489 nM (pChEMBL 5.829999923706055)
Descriptors: MW 702.09, ALogP 8.83, HBA 5, HBD 2, PSA 82.5, QED 0.18
Compound (SMILES): CCCCCCNC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIKey: CICAAZMGCVKLJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 667.08, ALogP 8.82, HBA 4, HBD 2, PSA 79.26, QED 0.17
Compound (SMILES): Cc1c(C(=O)N2CCC(NC(=O)NC(C)C)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RAHXGVDTOFMMEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO-K1 cells
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 625, ALogP 7.65, HBA 4, HBD 2, PSA 79.26, QED 0.23