lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.CNCCc1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: NTIYQDYMVRYSHZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Effective concentration (EC50) against alpha-1-adrenoceptor in the isolated rabbit ear artery
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 244.32, ALogP 0.53, HBA 4, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): C/N=C(\N)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.Cl
InChIKey: NKPSDCSITQBIOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 300.34, ALogP 1.4, HBA 4, HBD 1, PSA 89.59, QED 0.54
Compound (SMILES): CC(=O)[C@H]1CCC2C3CC=C4CC(/N=C(\N)Nc5ccccc5C)CC[C@]4(C)C3CC[C@@]21C.Cl
InChIKey: ZLTCERCAZDWWJD-HSFWHIIPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.67, ALogP 6.26, HBA 2, HBD 2, PSA 67.48, QED 0.33
Compound (SMILES): CN(C)CC(CSCCN)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: YEWHJESRFISBIA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 372.53, ALogP 3.32, HBA 5, HBD 1, PSA 55.56, QED 0.48
Compound (SMILES): CN(C)CCCC(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: YIMSTXDJIKOELG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.4, ALogP 3.79, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CC(CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)O)cc2)cc1.Cl
InChIKey: HXWBXEOAKNQECC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.45, ALogP 2.53, HBA 6, HBD 1, PSA 100.98, QED 0.54
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: LXMVMOCKDUYIDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 295.38, ALogP 3.57, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cl.N=C(Nc1ccccc1/C=C/c1ccccc1)NC1C2CC3CC(C2)CC1C3
InChIKey: BZZUHZMMCLUVMC-ASTDGNLGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 371.53, ALogP 5.62, HBA 1, HBD 3, PSA 47.91, QED 0.37
Compound (SMILES): CN(C)CCC(=O)c1ccc(OCc2ccccc2)c(O)c1.Cl
InChIKey: XAROEEKEOPNECE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 299.37, ALogP 3.11, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): Br.CCCN(CCc1ccccc1)CCc1ccc(F)c(O)c1
InChIKey: UIZQRJWQMJRQLM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for the inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 of rat striatal membranes
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 301.4, ALogP 4.03, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1CC(c1ccccc1)c1ccccc1
InChIKey: DQORUFBLZCWTLA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 4.22, HBA 4, HBD 2, PSA 58.29, QED 0.72
Compound (SMILES): Cl.N=C(NC1C2CC3CC(C2)CC1C3)NC1C2CC3CC(C2)CC1C3
InChIKey: BRLQJXQLTYABCP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 327.52, ALogP 3.75, HBA 1, HBD 3, PSA 47.91, QED 0.53
Compound (SMILES): Br.CC1(c2cc(O)no2)CCNCC1
InChIKey: CXIMFUODDHKJGL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.22, ALogP 1.02, HBA 4, HBD 2, PSA 58.29, QED 0.68
Compound (SMILES): C=C(CN1CCCCC1)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: QKMIAJCXGXFQLV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.45, ALogP 4.49, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(C(N)=O)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: SMJBUFHFXRRJEQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 450.93, ALogP 3.48, HBA 7, HBD 2, PSA 117.16, QED 0.59
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(CO)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: GPLFBBJKDRXMAC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 437.93, ALogP 3.98, HBA 7, HBD 2, PSA 94.3, QED 0.6
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(NS(C)(=O)=O)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: BQUUKWKIWHNAGP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 501.01, ALogP 3.29, HBA 8, HBD 2, PSA 120.24, QED 0.51
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1CCc1ccc2ccccc2c1
InChIKey: HDAZQQTUPOVPIO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.79, HBA 4, HBD 2, PSA 58.29, QED 0.77
Compound (SMILES): Cl.N=C(NC1CC2CCC1C2)NC1CC2CCC1C2
InChIKey: XQXUBLVJWURZJZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 247.39, ALogP 2.48, HBA 1, HBD 3, PSA 47.91, QED 0.52
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1C(c1ccccc1)c1ccccc1
InChIKey: GYJSEXYUCMBMQV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 4.03, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1CCc1cccc2ccccc12
InChIKey: PIVQTCIXOMVATI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.79, HBA 4, HBD 2, PSA 58.29, QED 0.77
Compound (SMILES): CCNC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: KJFXPPJDMGRIMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation at 3 degree C
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 310.42, ALogP 0.22, HBA 6, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): Br.NCCc1ccc(F)c(O)c1
InChIKey: KGMYIYHEYHLYLL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for the inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 of rat striatal membranes
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 155.17, ALogP 1.03, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): CC(C)(C)/N=C(\N)Nc1ccccc1I.Cl
InChIKey: JTSYIWBGSVMIHB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 317.17, ALogP 2.82, HBA 1, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): COc1ccc(CNc2nnc(NCc3ccc(OC)c(Cl)c3)c3cc(C#N)ccc23)cc1Cl.Cl
InChIKey: YLDACOYCDSEAFI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.38, ALogP 6.05, HBA 7, HBD 2, PSA 92.09, QED 0.31
Compound (SMILES): Br.CNC(=N)NC
InChIKey: CVAHOSSNEIXARZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 87.13, ALogP -0.64, HBA 1, HBD 3, PSA 47.91, QED 0.27
Compound (SMILES): COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: RYCFWDRCEKLMLM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 425.95, ALogP 4.33, HBA 7, HBD 1, PSA 74.07, QED 0.65
Compound (SMILES): CC1(C)C2CCC1(C)C(/N=C(\N)Nc1ccccc1I)C2.Cl
InChIKey: RLGYPJHXNYLXFS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 397.3, ALogP 4.23, HBA 1, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): COC(=O)[C@H]1C2CCC([C@@H]1c1ccccc1)N2C.Cl
InChIKey: KQSSCTJZNXUHML-JOIUHYAISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter using [3H]WIN-35428 as radioligand in rat caudate-putamen tissue
Measurement: Ki = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 245.32, ALogP 2.04, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc(CNc2nnc(N3CCNCC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: CBKNNOMUTFICEP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 408.89, ALogP 3.19, HBA 7, HBD 2, PSA 86.1, QED 0.67
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: NPPMKOIYSYKJTD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 (PDE5) from porcine platelets, range 0.442-0.710
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 423.9, ALogP 3.74, HBA 7, HBD 2, PSA 94.3, QED 0.65
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc([N+](=O)[O-])cc23)cc1Cl.Cl
InChIKey: SSNMUCHEEIZALD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 443.89, ALogP 3.77, HBA 8, HBD 2, PSA 113.65, QED 0.44
Compound (SMILES): CN(C)[C@@]1(C)Cc2ccccc2[C@H](c2ccccc2)C1.Cl
InChIKey: AMPNBSZIVADIQM-HLRBRJAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 265.4, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C[C@]1(O)CC[C@@H]2CC[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)N2C1=O.Cl
InChIKey: YZEUQQNWBBYDQT-PTUULJOSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for 50 percent inhibition of Prothrombin
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.42, ALogP 0.49, HBA 4, HBD 4, PSA 119.51, QED 0.47
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1Cc1ccccc1
InChIKey: UYADEYSJFRESSA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 2.44, HBA 4, HBD 2, PSA 58.29, QED 0.89
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(=O)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: WQJWVVVZRNJZPJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 421.89, ALogP 3.94, HBA 7, HBD 1, PSA 91.14, QED 0.67
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(OC)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: UGEGEGKCPFSKMG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 437.93, ALogP 4.39, HBA 7, HBD 1, PSA 83.3, QED 0.61
Compound (SMILES): Br.CCc1c(O)noc1C1CCNCC1
InChIKey: PTJZLQCGGWIPMN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.25, ALogP 1.41, HBA 4, HBD 2, PSA 58.29, QED 0.75
Compound (SMILES): Br.CCCCCCc1c(O)noc1C1CCNCC1
InChIKey: GKEZEXQIUIXYNR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.36, ALogP 2.97, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): CCCNC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: NZDKMMOXXLZMBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation at 3 degree C
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 324.45, ALogP 0.61, HBA 6, HBD 2, PSA 106.33, QED 0.84
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(C(=O)O)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: YQDDEACDNBPNLT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 451.91, ALogP 4.08, HBA 7, HBD 2, PSA 111.37, QED 0.58
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
InChIKey: WJRPRPJTQCUGEW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 4.61, HBA 4, HBD 2, PSA 58.29, QED 0.67
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1CC1CCCCC1
InChIKey: UIAFWIDIUQSHJI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.37, ALogP 2.97, HBA 4, HBD 2, PSA 58.29, QED 0.88
Compound (SMILES): Br.CCCCCCCCc1c(O)noc1C1CCNCC1
InChIKey: HLNIYHIUVAEKOZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.41, ALogP 3.75, HBA 4, HBD 2, PSA 58.29, QED 0.71
Compound (SMILES): COc1ccc(CNc2nnc(N3CCN(C)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: XYEPQOMMCATVRK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 422.92, ALogP 3.53, HBA 7, HBD 1, PSA 77.31, QED 0.67
Compound (SMILES): COc1ccc(CNc2nnc(N3CC[S+]([O-])CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: CLNAYVBCLJVWKW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 441.94, ALogP 3.34, HBA 7, HBD 1, PSA 97.13, QED 0.61
Compound (SMILES): CCN(CC)C1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: AKVLKQWCLNMQPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation at 3 degree C
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 338.48, ALogP 0.96, HBA 6, HBD 1, PSA 97.54, QED 0.88
Compound (SMILES): COc1ccc(CNc2nnc(Cl)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: HEGOUUWJUWSOPS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.22, ALogP 4.43, HBA 5, HBD 1, PSA 70.83, QED 0.75
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(F)(F)F)cc23)cc1Cl.Cl
InChIKey: ZKHBJKPIGLNYQM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 466.89, ALogP 4.88, HBA 6, HBD 2, PSA 70.51, QED 0.56
Compound (SMILES): CNC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: OMYNQYFDAIKQPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation at 3 degree C
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 296.39, ALogP -0.17, HBA 6, HBD 2, PSA 106.33, QED 0.79
Compound (SMILES): COc1ccc(CNc2nnc(-n3ccnc3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: GWPMZHIEGJFDQE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 390.83, ALogP 3.96, HBA 7, HBD 1, PSA 88.65, QED 0.55
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(CCO)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: ZWICPEYAWQNRGS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 451.96, ALogP 4.37, HBA 7, HBD 2, PSA 94.3, QED 0.55
Compound (SMILES): CC(C)CC(C(=O)NC1CCCCNCCCCCNC1=O)[C@@H](S)CC(=O)OC(C)C.Cl
InChIKey: RTHKNFYYFZJVAS-XOJQGUGTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of semi-purified human lung fibroblast collagenase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 457.68, ALogP 2.83, HBA 6, HBD 4, PSA 96.53, QED 0.33
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(C)(O)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: RAKALGKIWFNUFA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 437.93, ALogP 4.13, HBA 7, HBD 2, PSA 94.3, QED 0.62
Compound (SMILES): C=CCNC1Cc2ccccc2C(c2ccccc2)C1.Cl
InChIKey: RAHJLFQDOQBIFK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 263.38, ALogP 3.91, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): COc1ccc(CNc2nnc(N3CCCCC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: MZQZORNSZJHTOC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 407.91, ALogP 4.77, HBA 6, HBD 1, PSA 74.07, QED 0.66
Compound (SMILES): COc1ccc(CNc2nnc(N3CCS(=O)(=O)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: OPDYHIKAYRPWHM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 457.94, ALogP 3.01, HBA 8, HBD 1, PSA 108.21, QED 0.62
Compound (SMILES): Br.CCCc1c(O)noc1C1CCNCC1
InChIKey: IDJVQIHFCAEZJS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.28, ALogP 1.8, HBA 4, HBD 2, PSA 58.29, QED 0.8
Compound (SMILES): CN(C)C1Cc2ccccc2C(c2ccccc2)C1.Cl
InChIKey: AXGLQBVQHRORLL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl
InChIKey: HEYVINCGKDONRU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was tested for its ability to inhibit the neurotransmitter dopamine-DA reuptake system using [3H]dopamine as radioligand
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccc(CNc2nnc(N3CCN(c4ncccn4)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: QZVUAAGJIHNZNI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 486.97, ALogP 3.89, HBA 9, HBD 1, PSA 103.09, QED 0.43
Compound (SMILES): COc1ccc(CNc2nnc(N3CC=CCC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: SVLZHGHSJNYHSX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 405.89, ALogP 4.54, HBA 6, HBD 1, PSA 74.07, QED 0.63
Compound (SMILES): Br.CN(C)C1Cc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: CNBZKRKDUXECSR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 283.37, ALogP 3.11, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(=O)O)cc23)cc1Cl.Cl
InChIKey: IZRSWRYXCGGFHS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 442.9, ALogP 3.56, HBA 7, HBD 3, PSA 107.81, QED 0.53
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl
InChIKey: LDDHMLJTFXJGPI-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccncc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
InChIKey: OTQFOJBMLWXTIA-UCRKPPETSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 641.6, ALogP 5.11, HBA 7, HBD 1, PSA 107.22, QED 0.33
Compound (SMILES): Cc1ncc(CO)c(C=O)c1O.Cl
InChIKey: FCHXJFJNDJXENQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 283.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 167.16, ALogP 0.4, HBA 4, HBD 2, PSA 70.42, QED 0.63
Compound (SMILES): Cl.NC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: YWZSFXHOSRCQMY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 3305 nM (pChEMBL 5.480000019073486)
Descriptors: MW 223.32, ALogP 3.09, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CCN(CC)C1Cc2ccccc2C(c2ccccc2)C1.Cl
InChIKey: YOJOIGWKKCMYPF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 279.43, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1ccc(CNc2nnc(NCc3ccccn3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: SNPHMAKGJKISBW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 430.9, ALogP 4.78, HBA 7, HBD 2, PSA 95.75, QED 0.44
Compound (SMILES): COc1ccc(CNc2nnc(NCc3cccnc3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: XNABCIXUBBTJKG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 430.9, ALogP 4.78, HBA 7, HBD 2, PSA 95.75, QED 0.44
Compound (SMILES): COc1ccc(CNc2nnc(NCc3ccncc3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: FEFHDDRHRJPKKA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 430.9, ALogP 4.78, HBA 7, HBD 2, PSA 95.75, QED 0.44
Compound (SMILES): COc1ccc(CNc2nnc(N3CCCC(O)C3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: UKRIZQPPIBKIHZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 423.9, ALogP 3.74, HBA 7, HBD 2, PSA 94.3, QED 0.65
Compound (SMILES): CCCCCCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1.Cl
InChIKey: APYZLGSKNOMYOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to dopamine receptor D2 from rat brain striatum
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 384.5, ALogP 3.99, HBA 6, HBD 1, PSA 48.69, QED 0.79
Compound (SMILES): CN(C)C1Cc2cc(Cl)c(O)cc2C(c2ccccc2)C1.Cl
InChIKey: AWIZMZVQCVTGGG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 301.82, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CN(C)[C@H]1Cc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1.Cl
InChIKey: AWIZMZVQCVTGGG-YYLIZZNMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 301.82, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)cc4)c3Cl)c2n1.Cl
InChIKey: YQOCYHGIJGEUKE-GYVLLFFHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 697.62, ALogP 6.93, HBA 7, HBD 2, PSA 116.76, QED 0.14
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCOCC5)cc(C)nc34)c2Cl)cn1.Cl
InChIKey: SBBJSXMXLMTHTQ-MXZHIVQLSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 677.59, ALogP 4.81, HBA 8, HBD 2, PSA 125.99, QED 0.23
Compound (SMILES): Cc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)Nc5ccncc5)c4)c3Cl)c2n1.Cl
InChIKey: XKKWDCPHWHAKAP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 686.6, ALogP 6.93, HBA 7, HBD 3, PSA 128.79, QED 0.15
Compound (SMILES): Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(NC(=O)c6ccc(N(CCCl)CCCl)cc6)ccc5n4C)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: URTFIPVVHLQDDR-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 869.81, ALogP 5.54, HBA 11, HBD 7, PSA 218.33, QED 0.04
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-OZIFAFRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate membranes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl
InChIKey: ILGKPRKSAFAPSH-FNXZNAJJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 739.66, ALogP 6.71, HBA 8, HBD 2, PSA 125.99, QED 0.14
Compound (SMILES): Cl.S=C(NCCc1ccccn1)Nc1ccc(Br)cn1
InChIKey: IUQKLSJRANLIKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type reverse transcriptase (IIIB)
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 337.25, ALogP 2.77, HBA 3, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(N(CCCl)CCCl)ccc5n4C)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: TYCAOXASQMTMDK-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 750.69, ALogP 4.29, HBA 10, HBD 6, PSA 189.23, QED 0.05
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4CC4)c(O)ccc3nc2-1.Cl
InChIKey: GZKBIFWHUMGSNK-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.44, ALogP 1.6, HBA 8, HBD 2, PSA 104.66, QED 0.38
Compound (SMILES): COC1(c2cccc(OCc3ccc4ccccc4c3)c2)CCN(C)CC1.Cl
InChIKey: BHIMKUWLMUPVFS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 361.49, ALogP 4.99, HBA 3, HBD 0, PSA 21.7, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cn1.Cl
InChIKey: NILOWPQLVKUAHK-KMZJGFRYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 635.55, ALogP 5.04, HBA 7, HBD 2, PSA 116.76, QED 0.23
Compound (SMILES): CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)s1.Cl
InChIKey: RNEFNOPEPDWDPT-GZLFPKDFSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 399.54, ALogP 1.44, HBA 5, HBD 2, PSA 68.96, QED 0.62
Compound (SMILES): Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(NC(=O)c6ccc(N(CCCl)CCCl)cc6)ccc5o4)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: OVQGGYQEVFJJOE-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 856.77, ALogP 5.8, HBA 11, HBD 7, PSA 226.54, QED 0.03
Compound (SMILES): Cc1c(NC2=NCCN2)cccc1-c1cccc(C#N)c1.Cl
InChIKey: USTUIYCMSAYRLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 276.34, ALogP 2.9, HBA 4, HBD 2, PSA 60.21, QED 0.89
Compound (SMILES): Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc5cc(NC(=O)c6ccc(N(CCCl)CCCl)cc6)ccc5[nH]4)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: JBZMNBVPWHAVMN-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 856.78, ALogP 4.93, HBA 11, HBD 8, PSA 242.08, QED 0.04
Compound (SMILES): Cc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl
InChIKey: WLIPZEMRQZTSTJ-GYVLLFFHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 697.62, ALogP 6.93, HBA 7, HBD 2, PSA 116.76, QED 0.14
Compound (SMILES): Cc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)cc4)c3Cl)c2n1.Cl
InChIKey: NGMPZPUZKYDPPS-FNXZNAJJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 739.66, ALogP 6.71, HBA 8, HBD 2, PSA 125.99, QED 0.14
Compound (SMILES): CCC1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4.Cl
InChIKey: IQPMUOXMASRROP-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 449.42, ALogP 1.32, HBA 10, HBD 1, PSA 131.97, QED 0.46
Compound (SMILES): Cl.c1ccc(CCN2CCN(c3cccc4ccoc34)CC2)cc1
InChIKey: BKSGVSIDWGSQNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 306.41, ALogP 3.8, HBA 3, HBD 0, PSA 19.62, QED 0.73
Compound (SMILES): Cl.c1ccc(OCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIKey: NJWDIBGAQWGUSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 354.45, ALogP 3.05, HBA 5, HBD 0, PSA 34.17, QED 0.75
Compound (SMILES): Cl.c1ccc(OCCCN2CCN(c3cccc4ccoc34)CC2)cc1
InChIKey: PHKUFNZFQXBYCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 336.44, ALogP 4.02, HBA 4, HBD 0, PSA 28.85, QED 0.64
Compound (SMILES): CCOc1cc2cc(CO)c(CO)c(-c3cc(N)c(OC)c(OC)c3)c2cc1OCC.Cl
InChIKey: FFPIBIWSDYHXRG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition in vitro of Phosphodiesterase 5 isolated from guinea pig lung
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 427.5, ALogP 3.89, HBA 7, HBD 3, PSA 103.4, QED 0.45
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl
InChIKey: UDKVBVICMUEIKS-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Cl.O=C(CCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1
InChIKey: FRBMZXXTFUXQRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 366.46, ALogP 3.24, HBA 5, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): Cl.c1ccc(OCCN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIKey: LIHKPHFXCHENJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 340.42, ALogP 2.66, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): Cl.O=C1c2ccsc2CC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: IVRAGKJZKRSHGQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine receptor D1 in rat striatal membrane.
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): Cl.c1ccc2c(c1)OCC(CN1CCN(c3cccc4c3OCCO4)CC1)O2
InChIKey: OTNFQZUPKXAMSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 368.43, ALogP 2.42, HBA 6, HBD 0, PSA 43.4, QED 0.83
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCNCC3)c(=O)[nH]2)ccc1C.Cl.Cl
InChIKey: WHLYGGDQJREEDK-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.51, ALogP 1.84, HBA 6, HBD 3, PSA 82.16, QED 0.6
Compound (SMILES): Cl.c1ccc(CCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIKey: JJYUDPPMKHICED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 352.48, ALogP 3.6, HBA 4, HBD 0, PSA 24.94, QED 0.74
Compound (SMILES): Cl.c1ccc(OCCN2CCN(c3cccc4ccoc34)CC2)cc1
InChIKey: PQACILXYRYDWRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 322.41, ALogP 3.63, HBA 4, HBD 0, PSA 28.85, QED 0.72
Compound (SMILES): Cl.O=C(CCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc(F)cc1
InChIKey: TUROTQPNCIEKEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 384.45, ALogP 3.38, HBA 5, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): Cl.O=C1c2ccsc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: AJXGNDVBZXEHDA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor in rat striatal membrane.
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 398.5, ALogP 5.04, HBA 5, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): CCCC/N=C(\N)n1cccn1.Cl
InChIKey: ZLLXHPGGLFQPJC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition against neuronal Nitric Oxide Synthase(nNOS)
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 166.23, ALogP 0.85, HBA 3, HBD 1, PSA 56.2, QED 0.41
Compound (SMILES): Cl.c1cc2c(c(N3CCN(CCC4CCCCC4)CC3)c1)OCCO2
InChIKey: OGXUCDJVTBAMFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 330.47, ALogP 3.55, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): Cl.N=C(NC1CC1)n1cccn1
InChIKey: ZUJVGQFXHYHXJH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition against neuronal Nitric Oxide Synthase(nNOS)
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 150.19, ALogP 0.42, HBA 3, HBD 2, PSA 53.7, QED 0.45
Compound (SMILES): Cl.O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: NTTUAEGHFUAPMK-UQIIZPHYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 538.05, ALogP 6.12, HBA 4, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): CCCCC/N=C(\N)n1cccn1.Cl
InChIKey: USZBGELBNMVESP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition against neuronal Nitric Oxide Synthase(nNOS)
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 180.25, ALogP 1.24, HBA 3, HBD 1, PSA 56.2, QED 0.43