lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIKey: QGCFIIHTHHFYQY-FNXZNAJJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 659.37, ALogP 6.04, HBA 6, HBD 2, PSA 105.04, QED 0.21
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(=O)N(C)C)c4)c3Cl)cccn2c1Br.Cl
InChIKey: PQSOKWBCARQSMM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 662.37, ALogP 5.78, HBA 6, HBD 2, PSA 108.28, QED 0.25
Compound (SMILES): CNC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIKey: YELUPOAFSQAKCO-FNXZNAJJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 674.38, ALogP 5.83, HBA 6, HBD 3, PSA 117.07, QED 0.19
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl
InChIKey: OEZSQGWLJRHUDT-QFHYWFJHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 591.5, ALogP 6.18, HBA 5, HBD 2, PSA 100.63, QED 0.23
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Cc4ccccc4)c3Cl)cccn2c1Br.Cl
InChIKey: CVPBGXOJMZEITH-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 590.31, ALogP 5.61, HBA 5, HBD 1, PSA 75.94, QED 0.29
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccccc4)c3Cl)c2n1.Cl
InChIKey: AOZUWOHAZYLXRV-CLNHMMGSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 534.44, ALogP 6.22, HBA 4, HBD 1, PSA 71.53, QED 0.27
Compound (SMILES): Cl.N=C(N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: MMCCMGUXUMXPLP-CELUQASASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 493.63, ALogP 2.45, HBA 4, HBD 4, PSA 128.38, QED 0.28
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)NCc4ccccc4)c3Cl)cccn2c1Br.Cl
InChIKey: JSTROHXJAJVOJH-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 605.32, ALogP 5.75, HBA 5, HBD 2, PSA 87.97, QED 0.27
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc([N+](=O)[O-])c4)c3Cl)cccn2c1Br.Cl
InChIKey: FRKXDPQOTNMMDP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 636.29, ALogP 5.98, HBA 7, HBD 2, PSA 131.11, QED 0.18
Compound (SMILES): COc1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1.Cl
InChIKey: ADGVNKJNHPHUCL-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 621.32, ALogP 6.08, HBA 6, HBD 2, PSA 97.2, QED 0.25
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1.Cl
InChIKey: GQJBLGBNZQAVSX-SJDTYFKWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 617.53, ALogP 6.35, HBA 5, HBD 1, PSA 91.84, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1.Cl
InChIKey: WUJPIJUAEHCCJH-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 605.32, ALogP 6.38, HBA 5, HBD 2, PSA 87.97, QED 0.26
Compound (SMILES): COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)cc(OC)c1.Cl
InChIKey: QODNWAIOPJTFFU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 341.37, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.74
Compound (SMILES): Cl.Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(C)c1=O
InChIKey: PNOSOZWRHNNHGW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound is evaluated for in vitro receptor binding affinity against Muscarinic acetylcholine receptor M1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 508.57, ALogP 2.51, HBA 8, HBD 0, PSA 68.3, QED 0.38
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C\c4ccccc4)c3Cl)cccn2c1Br.Cl
InChIKey: DIPMJHITBNYZCN-ALUHPYBCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 602.32, ALogP 6.08, HBA 5, HBD 1, PSA 75.94, QED 0.25
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)cccn2c1Br.Cl
InChIKey: DQSTZNWLKDMBFQ-KYIGKLDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 673.39, ALogP 5.79, HBA 6, HBD 1, PSA 96.25, QED 0.23
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C#N)c4)c3Cl)cccn2c1Br.Cl
InChIKey: YHGYEBDGABGOQZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 616.3, ALogP 5.95, HBA 6, HBD 2, PSA 111.76, QED 0.27
Compound (SMILES): Cl.NCCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YDLBREXJFVNNCD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.61, ALogP 6.39, HBA 3, HBD 2, PSA 50.94, QED 0.4
Compound (SMILES): Cl.NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MWFCPVMUWACMFB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.5, ALogP 4.82, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: QLCQETFQEUVCAA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 341.37, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.74
Compound (SMILES): COc1cc(Nc2ncnc3c(C)cc(C)cc23)cc(OC)c1OC.Cl
InChIKey: UJCCTEBUSGVHOF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.4, ALogP 4.02, HBA 6, HBD 1, PSA 65.5, QED 0.76
Compound (SMILES): COc1cc2c(N(C)c3ccccc3)ncnc2c(OC)c1OC.Cl
InChIKey: INMXGEKHNUTTSS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.37, ALogP 3.42, HBA 6, HBD 0, PSA 56.71, QED 0.72
Compound (SMILES): COc1cc2ncnc(N(C)c3ccc(C)cc3)c2cc1OC.Cl
InChIKey: MEAIOXUBCDZUCU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.37, ALogP 3.72, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): COc1cc2ncnc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC.Cl
InChIKey: VWNXOBPPYSSZCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 3.23, HBA 7, HBD 1, PSA 68.74, QED 0.74
Compound (SMILES): COc1cc(Nc2ncnc3ccc(Cl)cc23)cc(OC)c1OC.Cl
InChIKey: RVMOIKYXDCLFFJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.79, ALogP 4.05, HBA 6, HBD 1, PSA 65.5, QED 0.75
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1.Cl.Cl
InChIKey: FSELCKUJRCCBLO-CAJRCRMVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 592.48, ALogP 4.98, HBA 6, HBD 2, PSA 113.52, QED 0.27
Compound (SMILES): CN(C)CCCCCCCCCNc1c2c(nc3ccccc13)CCCC2.Cl
InChIKey: YJTKTLPFWBVJHA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 367.58, ALogP 5.82, HBA 3, HBD 1, PSA 28.16, QED 0.51
Compound (SMILES): Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)nc4)c3C)c2n1.Cl.Cl
InChIKey: WNNYHMFNAKMTJT-ZEIDDFDZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 577.69, ALogP 5.05, HBA 6, HBD 1, PSA 104.73, QED 0.28
Compound (SMILES): COc1ccc2ncnc(N(C)c3ccccc3)c2c1.Cl
InChIKey: JXDHKFMPECKCBS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.32, ALogP 3.41, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): COc1cc2ncnc(N(C)c3cccc(C)c3)c2cc1OC.Cl
InChIKey: KSSBHZAJMCBPBI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 309.37, ALogP 3.72, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4cccnc4)c3Cl)c2n1.Cl.Cl
InChIKey: MUVHTUJUFQLMEW-IGUOPLJTSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 535.43, ALogP 5.62, HBA 5, HBD 1, PSA 84.42, QED 0.3
Compound (SMILES): Cl.Nc1cccc(OCCCNCC2CCc3ccc(O)cc3O2)c1
InChIKey: JBQUELVYYOJDAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.41, ALogP 2.73, HBA 5, HBD 3, PSA 76.74, QED 0.54
Compound (SMILES): Cl.NCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: NZXYSSSPZGQVFP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of collagen-induced platelet aggregation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 463.41, ALogP 4.11, HBA 6, HBD 2, PSA 85.83, QED 0.43
Compound (SMILES): Cl.NCCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: BXLKUPRPSVAVQD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of collagen-induced platelet aggregation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.43, ALogP 4.5, HBA 6, HBD 2, PSA 85.83, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CCCCC3=O)n2)CC1.Cl
InChIKey: XZTXUGMHNLJGSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 422.57, ALogP 3.7, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC.Cl
InChIKey: WMNKNJMZZZHKMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antagonism towards Epidermal growth factor receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.39, ALogP 3.42, HBA 8, HBD 1, PSA 83.96, QED 0.68
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccnc2c1
InChIKey: ZNHSZBLOQQUFGV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 466.67, ALogP 7.92, HBA 4, HBD 2, PSA 49.84, QED 0.21
Compound (SMILES): Cl.OC1(c2ccc3c(c2)OCO3)c2ccccc2C2=NCCCN21
InChIKey: YEPHLOVPJHBBRN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 radioligand binding to the Dopamine Transporter in guinea pig striatal membrane
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 308.34, ALogP 2.07, HBA 5, HBD 1, PSA 54.29, QED 0.88
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCC4)c2cc1OC.Cl
InChIKey: WNJDJYFVFNYCDF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 321.38, ALogP 3.88, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccnc2c1
InChIKey: JYXZEERFVKMSBS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.62, ALogP 7.14, HBA 4, HBD 2, PSA 49.84, QED 0.26
Compound (SMILES): COc1cc2ncnc(NCc3ccccc3)c2cc1OC.Cl
InChIKey: JVWPVUQQOSWLGC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 295.34, ALogP 3.26, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1.Cl.Cl
InChIKey: HIEUPZYPDIPDNU-LPMXOWGUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 551.65, ALogP 4.88, HBA 6, HBD 2, PSA 113.52, QED 0.29
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cn1.Cl.Cl
InChIKey: BYWWEFSQWUWBCX-FCVAESPPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 660.36, ALogP 4.84, HBA 7, HBD 2, PSA 117.93, QED 0.25
Compound (SMILES): Cl.NCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DHVVDUOZKPRGRE-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 339.53, ALogP 5.21, HBA 3, HBD 2, PSA 50.94, QED 0.58
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCNc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: MMKFHTQZGUXLBE-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.56, ALogP 5.98, HBA 4, HBD 2, PSA 49.84, QED 0.42
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccnc2c1
InChIKey: LLBWIYUIYOFYFV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.65, ALogP 7.53, HBA 4, HBD 2, PSA 49.84, QED 0.23
Compound (SMILES): COc1cc2nc(Cl)nc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC.Cl
InChIKey: CIXGFIGFKIGPAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.84, ALogP 4.07, HBA 8, HBD 1, PSA 83.96, QED 0.59
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCCCCCCNc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: XEYLKIZMZMOEAD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 458.69, ALogP 7.93, HBA 4, HBD 2, PSA 49.84, QED 0.23
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(C(=O)N3CCCCC3)cs2)CC1.Cl
InChIKey: OIEFIANSJNOBPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 427.61, ALogP 4.48, HBA 5, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): COc1ccc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2c1.Cl
InChIKey: QMAUSGZWIZJPFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.37, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.74
Compound (SMILES): CN(C)CCCCCCCNc1c2c(nc3ccccc13)CCCC2.Cl
InChIKey: BIGLGTIIYAHYSX-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 339.53, ALogP 5.04, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): COc1cc2ncnc(N(C)c3ccc(Cl)cc3)c2cc1OC.Cl
InChIKey: JHTXJTIBWNCKQK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 329.79, ALogP 4.07, HBA 5, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): Cc1cccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3.Cl
InChIKey: AWFIWUFRHCAXMF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 506.74, ALogP 8.32, HBA 4, HBD 2, PSA 49.84, QED 0.21
Compound (SMILES): COc1cc(Nc2ncnc3c(OC)c(OC)c(OC)cc23)cc(OC)c1OC.Cl
InChIKey: AORDWUVOZGCMIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.42, ALogP 3.43, HBA 9, HBD 1, PSA 93.19, QED 0.61
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCCCNc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: LLHDJHAXNVOUND-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.61, ALogP 6.76, HBA 4, HBD 2, PSA 49.84, QED 0.32
Compound (SMILES): COc1cc2ncnc(N(C)c3ccccc3)c2cc1OC.Cl
InChIKey: LPXMNVUTNCZLBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck tyrosine kinase (inactive)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.34, ALogP 3.41, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCCNc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: OVPRELDLUCICOG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.59, ALogP 6.37, HBA 4, HBD 2, PSA 49.84, QED 0.37
Compound (SMILES): Cl.c1ccc2c(NCCCCCCCCCCNc3ccncc3)c3c(nc2c1)CCCC3
InChIKey: QOIONERWUAEEJX-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 430.64, ALogP 7.15, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): Cl.O=C(c1ccc(CN2CCN(c3cccc4ccoc34)CC2)s1)N1CCCCC1
InChIKey: YGLIUTRVNRHXPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 409.56, ALogP 4.44, HBA 5, HBD 0, PSA 39.93, QED 0.64
Compound (SMILES): Br.O=C(CC1CCN(CC2CC2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: GAVAABUMEPVDJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 1718 nM (pChEMBL 5.760000228881836)
Descriptors: MW 333.48, ALogP 5.05, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(C(=O)N3CCCCCC3)cs2)CC1.Cl
InChIKey: MMFRGMRSZIXVND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 441.64, ALogP 4.87, HBA 5, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCO)C1.Cl
InChIKey: ASRHWSTTYDTPRV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration was evaluated against Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.48, ALogP 0.68, HBA 9, HBD 1, PSA 86.17, QED 0.51
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl
InChIKey: WCNLCIJMFAJCPX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat serotonin transporter
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCCO)C1.Cl
InChIKey: VUTKBVZTSXWIQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration was evaluated against Muscarinic acetylcholine receptor M1 expressed in A9 L cells
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 381.59, ALogP 4.53, HBA 6, HBD 1, PSA 58.48, QED 0.48
Compound (SMILES): Cl.OCCCNCC1CCc2ccccc2O1
InChIKey: JUKQXQAIODMUQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 2763 nM (pChEMBL 5.559999942779541)
Descriptors: MW 221.3, ALogP 1.35, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CCN(c1ccccc1)c1ncnc2cc(OC)c(OC)cc12.Cl
InChIKey: ADNCIQVAAFFSDO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 3.81, HBA 5, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): COc1cc2ncnc(N3CCc4ccccc43)c2cc1OC.Cl
InChIKey: BIVJKOFADODEAF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.35, ALogP 3.34, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1.Cl
InChIKey: CKAKVKWRMCAYJD-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 = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC.Cl
InChIKey: JRDRXNJUOHNEAQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1.Cl
InChIKey: GLGIDXDEFGCVLP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 1, PSA 65.5, QED 0.78
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)s2)CC1.Cl
InChIKey: SHPZLDOPZPEAML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 427.61, ALogP 4.37, HBA 5, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): Cl.Clc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: KJSNIHYRHGBGAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation, 0.05-0.10
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 255.71, ALogP 4.03, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1.Cl
InChIKey: RMXZRJYGJMSDQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for its binding affinity against human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): Cl.N=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
InChIKey: ADQPXRMTYWTANH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M3 in rat submandibular gland was determined using [3H]pirenzepine
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 302.37, ALogP 1.91, HBA 4, HBD 2, PSA 73.62, QED 0.49
Compound (SMILES): CC1CCN([C@H](C)COc2ccc(Cl)cc2)CC1.Cl
InChIKey: XYJBGOPXYQIQSY-BTQNPOSSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 267.8, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC1CCN(CCOc2ccc(Cl)cc2)CC1.Cl
InChIKey: QYSHEPYQEOVTPR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 253.77, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cl.N=C(N)N1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
InChIKey: ZVEMCLVJBZMUQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M3 in rat submandibular gland was determined using [3H]pirenzepine
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 331.37, ALogP 0.18, HBA 5, HBD 3, PSA 112.17, QED 0.31
Compound (SMILES): CC(=N)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.Cl
InChIKey: TYQNHSHAEJJVPU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M3 in rat submandibular gland was determined using [3H]pirenzepine
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 316.4, ALogP 2.3, HBA 4, HBD 2, PSA 73.62, QED 0.51
Compound (SMILES): CC1CCN([C@@H](C)COc2ccc(Cl)cc2)CC1.Cl
InChIKey: XYJBGOPXYQIQSY-ZOWNYOTGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 267.8, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(=N)N1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.Cl
InChIKey: NEMLQKABXDFLMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M3 in rat submandibular gland was determined using [3H]pirenzepine
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 330.38, ALogP 1.29, HBA 5, HBD 2, PSA 86.15, QED 0.38
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@H]2CCC[C@H]3CC[C@@H](C(=O)N[C@H]4CCCN(C(=N)N)C4O)N3C2=O)C1.Cl
InChIKey: RITRGMCNUPSEBT-DCZAXYNPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro ability to inhibit the activity of Plasmin
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 561.71, ALogP 0.27, HBA 7, HBD 6, PSA 180.95, QED 0.22
Compound (SMILES): Cl.N=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
InChIKey: HNGJSFKUFXCMRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M3 in rat submandibular gland was determined using [3H]pirenzepine
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 316.36, ALogP 0.9, HBA 5, HBD 2, PSA 86.15, QED 0.36
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccncc3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: LJGHWLLPTVFWPY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Relaxant effect on isolated rabbit corpus cavernosum
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3cccnc3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: SROPHGWODOJATN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Relaxant effect on isolated rabbit corpus cavernosum
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: RIZMQYKRNDNKEZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 253.33, ALogP 0.5, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): CC[C@@]12CCN(CC3CCCO3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: ITEZJNFDIYKIEZ-WFGUCNKWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Binding affinity for mouse sigma opioid receptor
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 303.4, ALogP 2.69, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIKey: HDRXZJPWHTXQRI-BHDTVMLSSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2511886.4 nM (pChEMBL 2.5999999046325684)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): Cl.NS(=O)(=O)OCCOc1ccc(-n2ccnc2)cc1
InChIKey: TVOPQAQEJNGAGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 283.31, ALogP 0.47, HBA 6, HBD 1, PSA 96.44, QED 0.78
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: GXCXFFVKHNZFCN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Relaxant effect on isolated rabbit corpus cavernosum
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N)c1.Cl
InChIKey: ZMPYWGLWKIVMGP-VEIFNGETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of Opioid receptor kappa1 binding to guinea pig brain membranes, using 1 nM [3H]- U69,593 as radioligand
Measurement: Ki = 0.0592 nM (pChEMBL 10.229999542236328)
Descriptors: MW 406.36, ALogP 4.41, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CC[C@@]12CCN(CC3CCC3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: ZAKFIBLPEKDZCZ-APTPAJQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Binding affinity for mouse sigma opioid receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 287.4, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCCS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: BPLCUMGTKWCTIH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 281.38, ALogP 1.28, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): C[S+]([O-])c1ccccc1NCC1=NCCN1.Cl
InChIKey: CLJWUQUYJYUFLN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 237.33, ALogP 0.84, HBA 4, HBD 2, PSA 59.48, QED 0.76
Compound (SMILES): CC(C)Sc1ccccc1NCC1=NCCN1.Cl
InChIKey: QBOMVICVWJRPCM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 249.38, ALogP 2.6, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CC[C@@]12CCN(Cc3ccoc3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: WGMGPBOHKAHDQQ-APTPAJQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Binding affinity for mouse sigma opioid receptor
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 299.37, ALogP 3.3, HBA 4, HBD 1, PSA 45.84, QED 0.94
Compound (SMILES): CC[C@@]12CCN(Cc3ccco3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: VGVBJCSTEDKSLO-APTPAJQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Binding affinity for mouse sigma opioid receptor
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 299.37, ALogP 3.3, HBA 4, HBD 1, PSA 45.84, QED 0.94
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl
InChIKey: YOORVSGDAHWVMC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: PDSP Secondary Binding target: ADRA1D - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 58.21 nM (pChEMBL 7.239999771118164)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Br.CN1CCc2c(cc(O)c(O)c2Br)C(c2ccccc2)C1
InChIKey: ULCUKWFJRCZPOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was evaluated for the binding affinity towards dopamine receptor D2 at low affinity state.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.24, ALogP 3.48, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): Cl.N/C(=N/N=C/c1c[nH]c2ccc(O)cc12)NCCc1ccc(Cl)c(Cl)c1
InChIKey: GDIQRDPIWJXBGC-CTVFHSNGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonistic activity against 5-hydroxytryptamine 2A receptor in rat cortex using [3H]-ketanserin
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 390.27, ALogP 3.66, HBA 3, HBD 4, PSA 98.79, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc([C@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1.Cl
InChIKey: XTCKZGSPFWEDGY-FTBISJDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of Opioid receptor kappa1 binding to guinea pig brain membranes, using 1 nM [3H]- U69,593 as radioligand
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 448.39, ALogP 4.79, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): Br.Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: RMIJGBMRNYUZRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Cl.N=C(N)N/N=C/c1c[nH]c2ccc(O)cc12
InChIKey: IBTINXCRGKXMND-OCSIRBNJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity against 5-hydroxytryptamine 2C receptor in pig choroid plexus using [3H]mesulergine
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 217.23, ALogP 0.69, HBA 3, HBD 5, PSA 110.28, QED 0.29
Compound (SMILES): Cl.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: KNWODGJQLCISLC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.37, ALogP 2.38, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OCc2ccccc2)c(O)c1.Cl
InChIKey: PZHFTSAGOBYUMY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.38, ALogP 3.27, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): Br.NC1=NCCN1c1ccccc1
InChIKey: QUGCNOGJAZTLAY-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.21, ALogP 0.82, HBA 3, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)cc1.Cl
InChIKey: WDYFKTICDSTBLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.5, ALogP 2.46, HBA 6, HBD 0, PSA 83.99, QED 0.37
Compound (SMILES): C=C(CN1CCOCC1)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: SAWMGVUYMRBDRF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.42, ALogP 3.34, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): C=C(CN1CCNCC1)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: YRYNRSMJRAZCKJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 2.91, HBA 4, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CN(C)CCC(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: JAMXOOWCTJUJQX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.37, ALogP 3.4, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): Cl.O=C(CCN1CCCCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: JOARAHCRDCIAQS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.44, ALogP 4.32, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCCCNC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: XIWCTPPNHLBTGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 338.48, ALogP 1, HBA 6, HBD 2, PSA 106.33, QED 0.78