lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccc(C)cc1
InChIKey: ONSNNWXLUHKPDE-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 284.4, ALogP 2.75, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccc(F)cc1
InChIKey: ZDXWQKDOOAYJBD-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 288.37, ALogP 2.58, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccccc1Cl
InChIKey: MYUDLLKSAURVGJ-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 304.82, ALogP 3.1, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): NC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XXHBZSGXGMJSEC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 465.42, ALogP 6.13, HBA 2, HBD 1, PSA 46.33, QED 0.49
Compound (SMILES): COC(=O)NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: JIJLWHJNZOIXHR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.45, ALogP 6.96, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZXQRFYDNLYVWDD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.41, ALogP 6.56, HBA 2, HBD 1, PSA 29.26, QED 0.5
Compound (SMILES): CNC(=O)NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BLPNTGKZGRUNCM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.47, ALogP 6.53, HBA 2, HBD 2, PSA 44.37, QED 0.42
Compound (SMILES): NC(N)=NC(=O)c1nc(Cl)c(N2CCCCC2)nc1N
InChIKey: MUXUBPXAMABMBB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of rat NHE1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 297.75, ALogP 0.12, HBA 5, HBD 3, PSA 136.51, QED 0.52
Compound (SMILES): NCc1noc(-c2nn(Cc3ccccc3)c3ccccc23)n1
InChIKey: VUXLKOATKUTQHW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 305.34, ALogP 2.59, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): NCc1noc(-c2c3ccccc3nn2Cc2ccccc2)n1
InChIKey: WAKOOJIYVSJBBE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 2.59, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cc1cccc(Cn2nc(-c3nc(CN)no3)c3ccccc32)c1
InChIKey: BNMKCPCRZMOAKU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 319.37, ALogP 2.9, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-IGSHNTALSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease in the pNA based inhibition assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: ILNSWVUXAPSPEH-PVAVHDDUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 257.38, ALogP 3.04, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): O=C(Cc1cccc(OCc2ccccc2)n1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: CFQLFVMTRYHSFZ-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 511.62, ALogP 4.41, HBA 6, HBD 3, PSA 92.71, QED 0.22
Compound (SMILES): O=C(Cc1ncc[nH]1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: IJJIVWLLOMQWOM-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 394.48, ALogP 2.16, HBA 5, HBD 4, PSA 99.27, QED 0.37
Compound (SMILES): O=C(Cc1nccn1-c1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: CVVCQJIRZFNQJV-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 470.57, ALogP 3.63, HBA 6, HBD 3, PSA 88.41, QED 0.28
Compound (SMILES): O=C(Cc1nccn1Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: NBVWRRREAFTNHB-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 484.6, ALogP 3.68, HBA 6, HBD 3, PSA 88.41, QED 0.25
Compound (SMILES): O=C(CO)Nc1cnc2ncn(Cc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: RVZNBCNIQICCAZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 344.76, ALogP 1.42, HBA 6, HBD 2, PSA 97.11, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIKey: TZIVVDOZEHUUFW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 362.22, ALogP 3.71, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): O=C(O)C(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIKey: ZFQYHUXDDOLXRV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.2, ALogP 2.77, HBA 5, HBD 2, PSA 101.29, QED 0.67
Compound (SMILES): C[C@H](O)C(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIKey: DGZBCKSHKIBZKD-JTQLQIEISA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.24, ALogP 3.07, HBA 5, HBD 2, PSA 84.22, QED 0.71
Compound (SMILES): C[C@@H](O)C(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIKey: DGZBCKSHKIBZKD-SNVBAGLBSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.24, ALogP 3.07, HBA 5, HBD 2, PSA 84.22, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCC[N+]12C([O-])[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1
InChIKey: XCJJAAMCALLTFM-XNFDFVQBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.58, ALogP 2.32, HBA 3, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): CC(C)Nc1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: ZNGMGMSYGRQIGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 465.43, ALogP 7.78, HBA 4, HBD 1, PSA 50.7, QED 0.33
Compound (SMILES): CCN(CC)C(=O)c1nc(NC(C)C)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: OXXZOOQIIFAICN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 508.45, ALogP 6.97, HBA 5, HBD 1, PSA 71.01, QED 0.29
Compound (SMILES): COc1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: JSMOMDVBSOQGAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 438.36, ALogP 6.97, HBA 4, HBD 0, PSA 47.9, QED 0.35
Compound (SMILES): CN(C)c1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: GOWJGXSXULZEEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 451.4, ALogP 7.03, HBA 4, HBD 0, PSA 41.91, QED 0.34
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1cccc(Cl)c1
InChIKey: YDGFCJZXRYFURC-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 304.82, ALogP 3.1, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccc(Cl)cc1
InChIKey: ZCUPCXFJNBQNMK-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 304.82, ALogP 3.1, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccccc1OC
InChIKey: NTKCCYPDVMIZQP-AEFFLSMTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.4, ALogP 2.45, HBA 4, HBD 2, PSA 44.73, QED 0.82
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1cccc(OC)c1
InChIKey: KCFUXTYNOWCQBR-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.4, ALogP 2.45, HBA 4, HBD 2, PSA 44.73, QED 0.82
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccc(OC)cc1
InChIKey: WGKLCHBGQMKIIW-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 300.4, ALogP 2.45, HBA 4, HBD 2, PSA 44.73, QED 0.82
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1cccc2ccccc12
InChIKey: RLUHSIYRINOGAT-RTWAWAEBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 320.44, ALogP 3.6, HBA 3, HBD 2, PSA 35.5, QED 0.73
Compound (SMILES): O=C(NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)C1CC1
InChIKey: IQKRJMYITRFRAP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.49, ALogP 7.13, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1C2CCC1CC(c1ccccc1)(c1nc[nH]n1)C2
InChIKey: QZRGMVAIBSBSTK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 489.45, ALogP 6.81, HBA 3, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): O/N=C/C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: DPBZECHCFPGDRS-UXHLAJHPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.42, ALogP 7.11, HBA 3, HBD 1, PSA 35.83, QED 0.25
Compound (SMILES): NC(=O)C1(c2ccc(F)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XOZUPJZIFKSWPZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 483.41, ALogP 6.27, HBA 2, HBD 1, PSA 46.33, QED 0.46
Compound (SMILES): Cc1cc(C)cc(Cn2nc(-c3nc(CN)no3)c3ccccc32)c1
InChIKey: DJBOMQYKACJXOD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.4, ALogP 3.21, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): c1ccc(C[C@@H](c2ccccc2)N2CCCCC2)cc1
InChIKey: JQWJJJYHVHNXJH-IBGZPJMESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.4, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(Cc1nc2ccccc2n1Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: DIEMPDVFYGCUFB-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 534.66, ALogP 4.84, HBA 6, HBD 3, PSA 88.41, QED 0.19
Compound (SMILES): O=C(Cc1cn(Cc2ccccc2)cn1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: UEJDWANQDHVOHZ-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.6, ALogP 3.68, HBA 6, HBD 3, PSA 88.41, QED 0.25
Compound (SMILES): O=C(Cc1nccn1Cc1ccc(Cl)cc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: PRRQGANLUANRHQ-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 519.05, ALogP 4.34, HBA 6, HBD 3, PSA 88.41, QED 0.23
Compound (SMILES): Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1
InChIKey: BCSRILLXFBCDFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 545.61, ALogP 3.1, HBA 10, HBD 3, PSA 175.95, QED 0.16
Compound (SMILES): Nc1ccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1
InChIKey: RGCGLSPRERTEBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 545.61, ALogP 3.1, HBA 10, HBD 3, PSA 175.95, QED 0.16
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N)c2)c1-c1ccccc1
InChIKey: MOZFIGJRXOUTFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot
Measurement: Ki = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 513.56, ALogP 2.05, HBA 11, HBD 3, PSA 185.18, QED 0.19
Compound (SMILES): CCN(CC)CCCNc1nc2c(Nc3cccc(Cl)c3)c3ccccc3nc2s1
InChIKey: YYZJNGBKQKFIJP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-mediated Crithidia fasciculata kDNA decatenation using ethidium bromide staining by agarose gel electrophoresis
Measurement: IC50 = 40950 nM (pChEMBL 4.389999866485596)
Descriptors: MW 440.02, ALogP 6.39, HBA 6, HBD 2, PSA 53.08, QED 0.3
Compound (SMILES): O=C(CCO)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIKey: DYOAUWNBCUNZFI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 392.24, ALogP 3.07, HBA 5, HBD 2, PSA 84.22, QED 0.7
Compound (SMILES): c1ccc2c(c1)CC(c1ncc[nH]1)C2
InChIKey: KMKRWMBSKDDVCW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 184.24, ALogP 2.29, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): c1ccc(C2CCc3nc[nH]c3C2)cc1
InChIKey: FNAMNTIDTBOHMV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 198.27, ALogP 2.68, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@]1(Cc2ccccc2)CC[N+]2(CCC[C@H]2C(=O)NC(=O)[C@@H](NC(C)(C)C)C(C)C)C1[O-]
InChIKey: QVIAEAPUVDTDCS-HIUBQNFQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by Lineweaver-Burke method
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 543.75, ALogP 1.19, HBA 6, HBD 4, PSA 136.38, QED 0.35
Compound (SMILES): CC(C)(C)c1nc(NCC(F)(F)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: UGOQZVLEHPFGMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 517.41, ALogP 7, HBA 5, HBD 2, PSA 70.93, QED 0.29
Compound (SMILES): CC(C)c1nc(OCc2ncon2)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: MAKUUSXZRYVVJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.37, ALogP 6.75, HBA 7, HBD 0, PSA 86.82, QED 0.26
Compound (SMILES): CC(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)n1Cc1ncon1
InChIKey: OXFBXBCMWWZUBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 492.37, ALogP 5.99, HBA 7, HBD 0, PSA 86.7, QED 0.3
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c2n[nH]c(=O)n12
InChIKey: RCDDRZOJAVJMCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 464.36, ALogP 5.9, HBA 5, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N(C)c1ccccc1
InChIKey: RZKZTKPGTZKVOQ-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 288.37, ALogP 2.58, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(Cl)c1)N(C)c1ccccc1
InChIKey: VMHPHANZAYAVEB-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 304.82, ALogP 3.1, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccc(Cl)cc1)N(C)c1ccccc1
InChIKey: ITZFVZTXKPPHPP-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 304.82, ALogP 3.1, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccc(OC)cc1)N(C)c1ccccc1
InChIKey: BJBCUOODXPAOKN-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 300.4, ALogP 2.45, HBA 4, HBD 2, PSA 44.73, QED 0.82
Compound (SMILES): CN(c1ccccc1)[C@@H](c1ccccc1)[C@H](O)CN
InChIKey: RNEOSZBYBZJIGX-CVEARBPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 49.49, QED 0.86
Compound (SMILES): NC(=O)C1(c2ccc(Cl)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: QWSHRMLHRIRDFK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 499.87, ALogP 6.79, HBA 2, HBD 1, PSA 46.33, QED 0.42
Compound (SMILES): NC(=O)C1(c2ccc(Br)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZWSSDRRIIUFPAG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 544.32, ALogP 6.9, HBA 2, HBD 1, PSA 46.33, QED 0.38
Compound (SMILES): COc1ccc(C2(C(N)=O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccccc2Cl)cc1
InChIKey: AXRTXOCKWKDAKF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.45, ALogP 6.14, HBA 3, HBD 1, PSA 55.56, QED 0.45
Compound (SMILES): NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: RDTPBXFTWBKENH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 549.42, ALogP 7.03, HBA 3, HBD 1, PSA 55.56, QED 0.36
Compound (SMILES): NC(N)=NC(=O)c1nc(Cl)c(Nc2ccc3ccccc3c2)nc1N
InChIKey: WHKSXXWEBJVZHB-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of ASIC3 assessed as inhibition of peak current by patch clamp electrophysiology
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 355.79, ALogP 2.02, HBA 5, HBD 4, PSA 145.3, QED 0.41
Compound (SMILES): NCc1noc(-c2nn(Cc3ccc(C(N)=O)cc3)c3ccccc23)n1
InChIKey: IHYQRYPGRLFBNX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.37, ALogP 1.69, HBA 7, HBD 2, PSA 125.85, QED 0.57
Compound (SMILES): C[C@]12N[C@@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-HOTGVXAUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): O=C(Cc1nccn1Cc1ccc(Br)cc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: WQVVILMKQWJJNF-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 563.5, ALogP 4.45, HBA 6, HBD 3, PSA 88.41, QED 0.21
Compound (SMILES): O=C(Cc1nccn1Cc1ccc2ccccc2c1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: QMKCPJFVWUHBTI-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 534.66, ALogP 4.84, HBA 6, HBD 3, PSA 88.41, QED 0.19
Compound (SMILES): CC(Cc1ccc(NC(=O)Cc2nccn2Cc2ccccc2)cc1)NC[C@H](O)COc1ccccc1
InChIKey: HFHHNHNEBZCVRQ-JVHFYALYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 498.63, ALogP 4.07, HBA 6, HBD 3, PSA 88.41, QED 0.26
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2ccc(N)cc2)c1-c1ccccc1
InChIKey: JSXPDSGSEZZNNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 513.56, ALogP 2.05, HBA 11, HBD 3, PSA 185.18, QED 0.19
Compound (SMILES): CC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: OEBLMTPGIMBONY-YMZYAJTMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 718.78, ALogP 5.45, HBA 13, HBD 2, PSA 208.79, QED 0.07
Compound (SMILES): CC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(C)=O
InChIKey: CNODLJDWJMKVKL-JEIPZWNWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 656.71, ALogP 4.15, HBA 13, HBD 2, PSA 208.79, QED 0.09
Compound (SMILES): CCOC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)OCC
InChIKey: GBGZSBVVAFVBEV-ULDVOPSXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 716.76, ALogP 4.1, HBA 15, HBD 2, PSA 227.25, QED 0.06
Compound (SMILES): CCOC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: VQUNPLBDXDNKKD-XQQUEIPISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 748.8, ALogP 5.42, HBA 14, HBD 2, PSA 218.02, QED 0.05
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(/N=N/C(C(=O)c4ccccc4)C(=O)c4ccccc4)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: LHXPOEVUVIQLEC-VGFSZAGXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 780.85, ALogP 6.74, HBA 13, HBD 2, PSA 208.79, QED 0.05
Compound (SMILES): CC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)OC(C)(C)C
InChIKey: GMAHSGXZFKUGOL-BSRQYYOTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 714.79, ALogP 4.9, HBA 14, HBD 2, PSA 218.02, QED 0.06
Compound (SMILES): N#Cc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1
InChIKey: MUHKPXPWRCQQSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 555.6, ALogP 3.39, HBA 10, HBD 2, PSA 173.72, QED 0.23
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(I)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: AMAKPAWXPWLJCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Lineweaver-Burke plot
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 656.49, ALogP 4.13, HBA 9, HBD 2, PSA 149.93, QED 0.15
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): C[C@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-NSHDSACASA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=c1c(NCc2ccccc2)c(Nc2ccncc2)c1=O
InChIKey: YFNYENFUDVWQQF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 279.3, ALogP 2.03, HBA 5, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): CC(C)(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: PISFELLVHSVOPU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 307.35, ALogP 2.77, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)C1CCCCC1
InChIKey: KBRJIBFRLFVYJL-LLVKDONJSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 299.37, ALogP 2.8, HBA 5, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@@H](NC(=O)OC)CC4)nc3cc2Cl)CC1
InChIKey: JSDMNVWPECZJKQ-CWSKOGRWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 461.99, ALogP 3.85, HBA 6, HBD 2, PSA 90.56, QED 0.66
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@@H](NC(=O)OC)CC4)nc3cc2C)CC1
InChIKey: WGBOTEMLMSBMCJ-WVQHILGCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.58, ALogP 3.5, HBA 6, HBD 2, PSA 90.56, QED 0.69
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)C4(C)CCC(=O)CC4)nc3cc2Cl)CC1
InChIKey: SYPUQPMFIUFKOF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 402.93, ALogP 3.69, HBA 5, HBD 1, PSA 69.3, QED 0.79
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@@](C)(O)CC4)nc3cc2Cl)CC1
InChIKey: NXSFKUCSWRJBEE-HZCBDIJESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-NC/OFQ from ORL1 receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 418.97, ALogP 3.87, HBA 5, HBD 2, PSA 72.46, QED 0.74
Compound (SMILES): c1ccc(C2Cc3nccn3C2)cc1
InChIKey: SQVDOAJVRQASHO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 184.24, ALogP 2.22, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): c1ccc(C2CCc3nccn3C2)cc1
InChIKey: BZMHRUWVNNKWDQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 198.27, ALogP 2.61, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): Clc1ccccc1C1CCc2nc[nH]c2C1
InChIKey: QJISVABLQCOWQF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 232.71, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Clc1cccc(C2CCc3nc[nH]c3C2)c1
InChIKey: SNFFBYPCULSUGT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 232.71, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Clc1ccc(C2CCc3nc[nH]c3C2)cc1
InChIKey: UPEUOWBPLHAKGL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.71, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): COc1ccccc1C1CCc2nc[nH]c2C1
InChIKey: QQOAUSLLNSKQPA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 228.29, ALogP 2.69, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): COc1cccc(C2CCc3nc[nH]c3C2)c1
InChIKey: PKWGMVNCXHYOBP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 228.29, ALogP 2.69, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: BUWHNKZFUTUGJW-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88420
Assay: Inhibition of rat NaV1.6-mediated current expressed in human HEK293 cells by patch clamp assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 250.3, ALogP 3.75, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: RYAFXUYSBDAZBC-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 channel expressed in HEK cells by patch-clamp electrophysiology method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 254.72, ALogP 4.4, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): FC(F)(F)c1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: AYCBAFIFGGURIT-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human NaV1.2 expressed in HEK cells at -60 mV holding potential by patch clamp recording technique
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 288.27, ALogP 4.76, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3cccc(Cl)c3)cc2c2n[nH]c(=O)n12
InChIKey: JKWQGCBWERHCKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 464.36, ALogP 5.9, HBA 5, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(C#N)cc3)cc2c2n[nH]c(=O)n12
InChIKey: CBYRNSDJEFSYLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 454.92, ALogP 5.12, HBA 6, HBD 1, PSA 99.73, QED 0.4
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccc(C#N)cc3Cl)c(-c3ccc(Cl)cc3)cc2c2n[nH]c(=O)n12
InChIKey: CSEQBOCMDXHKIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 489.37, ALogP 5.78, HBA 6, HBD 1, PSA 99.73, QED 0.34
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccccc3C#N)c(-c3ccc(Cl)cc3)cc2c2n[nH]c(=O)n12
InChIKey: XXQJZERJMPSQHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 454.92, ALogP 5.12, HBA 6, HBD 1, PSA 99.73, QED 0.4
Compound (SMILES): CN(c1ccccc1)[C@@H](c1cccc(F)c1)[C@H](O)CN
InChIKey: JZFGPXKITYCBJZ-CVEARBPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 274.34, ALogP 2.32, HBA 3, HBD 2, PSA 49.49, QED 0.88
Compound (SMILES): COc1ccc([C@@H]([C@H](O)CN)N(C)c2ccccc2)cc1
InChIKey: IZYQNPOIOLPIRC-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 286.38, ALogP 2.19, HBA 4, HBD 2, PSA 58.72, QED 0.85
Compound (SMILES): CNC[C@@H](O)[C@@H](c1ccccc1)N(C)c1ccccc1
InChIKey: KWAYIPPRBHZSBU-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 270.38, ALogP 2.44, HBA 3, HBD 2, PSA 35.5, QED 0.85
Compound (SMILES): NC(=O)c1ccc(C2(C(N)=O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccccc2Cl)cc1
InChIKey: ZPKYWTWGQSMCDF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 508.45, ALogP 5.23, HBA 3, HBD 2, PSA 89.42, QED 0.48
Compound (SMILES): CNC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: MLMRRWYWIYDQCC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 479.45, ALogP 6.39, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): CCNC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: AXCDKMXPAYZRJH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.48, ALogP 6.78, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CC(C)NC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: WSYZPVUHMNOUKM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 507.51, ALogP 7.17, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)NCc3ccccc3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: QKIXHMCRPGXZIK-GRKNLSHJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 569.7, ALogP 4.34, HBA 6, HBD 2, PSA 89.13, QED 0.32
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(C(=O)Cc4ccc(Cl)cc4)C[C@@H](C2)N3)cc1
InChIKey: RWPWTDYOGAJQQG-PZSMLTKBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 728.72, ALogP 7.22, HBA 6, HBD 1, PSA 80.34, QED 0.14
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(S(=O)(=O)Cc4ccccc4)C[C@@H](C2)N3)cc1
InChIKey: GYAFYHGUVYTAJG-PZSMLTKBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 730.33, ALogP 6.32, HBA 7, HBD 1, PSA 97.41, QED 0.14
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(C(=O)Cc4cccs4)C[C@@H](C2)N3)cc1
InChIKey: BHRDCMDLPOMRDO-QTQRRKOQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 700.3, ALogP 6.62, HBA 7, HBD 1, PSA 80.34, QED 0.15
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: DLWJJWDDLZYACA-AKGWNBJDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 618.17, ALogP 5.34, HBA 6, HBD 1, PSA 80.34, QED 0.28
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CN(C)C[C@@H](C2)N3)cc1
InChIKey: MSCHGOQQFZZRLE-DLFZDVPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 590.16, ALogP 5.42, HBA 6, HBD 1, PSA 63.27, QED 0.28
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3Cl)[C@H]3CNC[C@@H](C2)N3)cc1
InChIKey: WIGCDOZNNROXAX-PDDLMNHVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 576.14, ALogP 5.08, HBA 6, HBD 2, PSA 72.06, QED 0.29
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)NCc3ccccc3Cl)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: YMOHKWJTFCXWAK-DLFZDVPBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 604.15, ALogP 5, HBA 6, HBD 2, PSA 89.13, QED 0.28
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)Cc3ccccc3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: YCHCQQAZGGXUFD-QLWXXVCSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 583.73, ALogP 4.69, HBA 6, HBD 1, PSA 80.34, QED 0.31
Compound (SMILES): COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(C)CCc3ccccc3)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
InChIKey: RILASFCKKNXOEA-LXANVCGNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 597.76, ALogP 4.73, HBA 6, HBD 1, PSA 80.34, QED 0.29