lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC2CCNCCN2c2ccccc21
InChIKey: OCAKADOGXISKBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 217.27, ALogP 0.56, HBA 3, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): Cc1cccc2c1C(=O)NC1CCNCCN21
InChIKey: IDTOIAGIXRXDMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Agonist activity at 5HT2C receptor in rat fundus
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 231.3, ALogP 0.86, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C1NC2CCNCCN2c2cccc(Cl)c21
InChIKey: HWBGCKUNZQBLGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 251.72, ALogP 1.21, HBA 3, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)N1CCNCCC1NC2=O
InChIKey: ZNXTUFJZAOLJDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293E cells
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 231.3, ALogP 0.86, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1
InChIKey: MOWBUOOHZBNNQZ-SONRMIBWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 0.51, HBA 8, HBD 4, PSA 139.18, QED 0.43
Compound (SMILES): CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4nnn(CC)c4n3)cc2)cc1
InChIKey: ZXGQCEYIWIQYRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 515.58, ALogP 3.14, HBA 9, HBD 3, PSA 139.19, QED 0.34
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)cc4)cc3)nc21
InChIKey: URYMFNIQUUIFIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 515.58, ALogP 3.09, HBA 9, HBD 2, PSA 130.4, QED 0.4
Compound (SMILES): CCCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4nnn(CC)c4n3)cc2)cc1
InChIKey: QRYDPOHAXNITJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 543.63, ALogP 3.92, HBA 9, HBD 3, PSA 139.19, QED 0.27
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN(C)C)cc4)cc3)nc21
InChIKey: JDTLYBGUQBBSSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 558.65, ALogP 2.68, HBA 10, HBD 3, PSA 142.43, QED 0.28
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCc5ccccn5)cc4)cc3)nc21
InChIKey: XAANLSVGMMQAAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 592.66, ALogP 3.76, HBA 10, HBD 3, PSA 152.08, QED 0.23
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCN5CCN(C)CC5)cc4)cc3)nc21
InChIKey: PRNOUMSQOOBTIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 613.73, ALogP 2.37, HBA 11, HBD 3, PSA 145.67, QED 0.26
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NCCCN(C)C)cc4)cc3)nc21
InChIKey: FUDRVRQHDVLJRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 572.67, ALogP 3.07, HBA 10, HBD 3, PSA 142.43, QED 0.24
Compound (SMILES): Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1N1CC(=O)NS1(=O)=O
InChIKey: YLNOMGVKHWICPM-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 525.61, ALogP 2.31, HBA 6, HBD 3, PSA 141.33, QED 0.34
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIKey: HSHFSMZZWDOMPK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.56, ALogP 5.8, HBA 3, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc2nc3c(cc2c1=O)CCCC3
InChIKey: VUOTYLYHWXXTFU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin-mediated FS3 hydrolysis in human MDA-MB-435 cells by amplex red protocol
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.51, ALogP 3.12, HBA 7, HBD 2, PSA 114.18, QED 0.45
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3cccc4c3OCO4)cnc2N)cc1
InChIKey: UBOGEBHIZSQBBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 333.35, ALogP 2.83, HBA 5, HBD 2, PSA 100.46, QED 0.77
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3scc4c3OCCO4)cnc2N)cc1
InChIKey: AWUXFIAHZKNRJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 353.4, ALogP 2.93, HBA 6, HBD 2, PSA 100.46, QED 0.75
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: HIEUVNLETVQMHD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of DP1 receptor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 419.93, ALogP 6.27, HBA 3, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): O=C1NC2CNCCCN2c2cccc(Cl)c21
InChIKey: HRJQEYYNXILSJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 251.72, ALogP 1.21, HBA 3, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(Cl)cc3)sc2CC(=O)O)c(C)c1
InChIKey: VWSJEDVSDWDFCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.86, ALogP 5.37, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccccc1
InChIKey: WNGOHXAHAKLKAR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.36, ALogP 4.1, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Cc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: LKBHTUWEPYNFEX-SQIBXOBRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 0.84, HBA 11, HBD 5, PSA 160.16, QED 0.27
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)OC)cc4)cc3)nc21
InChIKey: KQSIJQWEUOVQTK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 502.54, ALogP 3.18, HBA 10, HBD 2, PSA 136.39, QED 0.38
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3nnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: JYBBCFSRQXKJMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 485.59, ALogP 3.05, HBA 9, HBD 1, PSA 92.43, QED 0.45
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCCc1ccccc1
InChIKey: BZUNQYCTNHWATL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE3alpha from mouse EP3alpha receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 403.48, ALogP 4.26, HBA 3, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): OCCN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: AMYLYHGYASWELD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of truncated ROCK-1 (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 354.46, ALogP 1.25, HBA 7, HBD 1, PSA 68.62, QED 0.87
Compound (SMILES): NCCNC(=O)c1cc(-c2scc3c2OCCO3)cnc1N
InChIKey: RSXFSSZTSZFLPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 320.37, ALogP 0.85, HBA 7, HBD 3, PSA 112.49, QED 0.77
Compound (SMILES): O=C(O)Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: IGIVWRJICPRDTF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.81, ALogP 4.76, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: AWTFOQMQANRSHW-WRJHFWDFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.56, ALogP 1.09, HBA 11, HBD 5, PSA 160.16, QED 0.25
Compound (SMILES): CC(C)CC(Cc1ccccc1)NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O
InChIKey: XOACQTOEVJGFFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE3alpha from mouse EP3alpha receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 459.59, ALogP 5.67, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: QIZFGKHZAGUMOI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE3alpha from mouse EP3alpha receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 495.62, ALogP 6.95, HBA 3, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): C[C@@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: VPXMPIBOESHHAF-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE3alpha from mouse EP3alpha receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 453.54, ALogP 5.93, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): C[C@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: VPXMPIBOESHHAF-FQEVSTJZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE3alpha from mouse EP3alpha receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 453.54, ALogP 5.93, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: PXJWQRNWNJPWPS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 310.38, ALogP 4.18, HBA 4, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(CC)CC)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: UFOFIXPTTUABPS-CSGUBPAMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.67, ALogP 2.42, HBA 11, HBD 5, PSA 155.04, QED 0.24
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(CC)CC)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: BHLNXDOZTJNVFB-KKXYHZGYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.65, ALogP 1.86, HBA 11, HBD 5, PSA 155.04, QED 0.24
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: SQQQVLYYSGVZJF-WFFVHEBKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 623.76, ALogP 3.5, HBA 11, HBD 5, PSA 155.04, QED 0.13
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: CEIXOLCMCOWYMV-MDULWEFBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.74, ALogP 3.02, HBA 11, HBD 5, PSA 155.04, QED 0.14
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4c[nH]cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: XEBIBTRFVZVYQI-QEJHQWKJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.71, ALogP 3.01, HBA 10, HBD 6, PSA 165.9, QED 0.13
Compound (SMILES): CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CC5)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PHSGUWPJLURZKC-XPZSDMQCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.8, ALogP 4.06, HBA 11, HBD 5, PSA 155.04, QED 0.13
Compound (SMILES): CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: CBCHGIXGPCYRNF-USMNODJMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 663.83, ALogP 4.45, HBA 11, HBD 5, PSA 155.04, QED 0.12
Compound (SMILES): CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(CC)CC)nc(NCCc5cn(CC)cn5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: AYBJHLYAHKWZEU-BPJRBCGYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.71, ALogP 3.21, HBA 12, HBD 4, PSA 143.76, QED 0.2
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: PVXVYUCGACTAGE-AUWJEWJLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by cell-based competitive inhibition assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 422.87, ALogP 4.37, HBA 7, HBD 1, PSA 92.91, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCc3ccncc3)c2)cc1OC
InChIKey: JUBQGWGPNRKSSH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.48, ALogP 3, HBA 5, HBD 2, PSA 89.55, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: COOGAGWMNGSZRA-HKIDEBSPSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human RNase L expressed in Escherichia coli BL21 (DE3) cells assessed as RNA cleavage using Cy5-rC11-UU-C7-BHQ2 as substrate by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1334.85
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: AZEKZZSSVLIPCQ-QZTJIDSGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 437.95, ALogP 1.13, HBA 6, HBD 3, PSA 93.11, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1
InChIKey: PDAYUJSOJIMKIS-SNAWJCMRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 354.36, ALogP 3.63, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2c1ncn2[C@@H]1C[C@H](n2cc(CO)cn2)[C@@H](O)[C@H]1O
InChIKey: NCSZDLWKVPXZCB-AWAHEQQVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 552.68, ALogP 2.14, HBA 13, HBD 5, PSA 163.99, QED 0.17
Compound (SMILES): COc1ccc2cc([C@@H](O)[C@H](C)N3CCN(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: ZCAQYJBALMKXDC-BVZFJXPGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT reuptake at rat brain frontal cortex serotonin transporter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 424.97, ALogP 4.74, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): COc1ccc2cc([C@H](O)[C@@H](C)N3CCN(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: ZCAQYJBALMKXDC-IQGLISFBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT reuptake at rat brain frontal cortex serotonin transporter
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 424.97, ALogP 4.74, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCNCC3)c2)cc1OC
InChIKey: ULXYUIOTBNWJFH-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.53, ALogP 2.75, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1OC
InChIKey: XAAZBMINIBYRPX-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.53, ALogP 2.75, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: AOTJVGQNGQYEAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MAP3K11
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cccn2)cc1
InChIKey: WOXAPYHMWSRUHR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based reversed phase HPLC analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 328.46, ALogP 4.43, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccnc2)cc1
InChIKey: CGVPWFIJGMBNPP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based reversed phase HPLC analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 328.46, ALogP 4.43, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): c1nnnn1C12CC3CC(CC(C3)C1)C2
InChIKey: KFQREURXCYHWIC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.28, ALogP 1.6, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC
InChIKey: RUVNTEGYLMYXCF-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.55, ALogP 3.87, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC
InChIKey: MMRPIWYTUYGTFQ-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.54, ALogP 3.95, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CO)cc3)c2)cc1OC
InChIKey: OKHVXBABEFQOCR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by LCMS/MS assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.47, ALogP 3.38, HBA 5, HBD 3, PSA 96.89, QED 0.52
Compound (SMILES): CN1CC[C@@]2(CCc3ccccc3)c3cccc(O)c3O[C@H]2C1
InChIKey: CIESHICMRNAHPS-ICSRJNTNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor expressed in CHO cells
Measurement: Ki > 4300 nM (pChEMBL 5.367000102996826)
Descriptors: MW 309.41, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CC[C@@]12CCN(C)C[C@@H]1Oc1c(O)cccc12
InChIKey: PXMBJVPQIBOFTL-JSGCOSHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1c(O)cccc12
InChIKey: MICVDZKNTJYUNK-FPOVZHCZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor expressed in CHO cells
Measurement: Ki = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 323.44, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC[C@@]12CCN(CCc3ccc([N+](=O)[O-])cc3)C[C@@H]1Oc1c(O)cccc12
InChIKey: KYYKQUNJBFUAAR-FPOVZHCZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor expressed in CHO cells
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.43, ALogP 3.66, HBA 5, HBD 1, PSA 75.84, QED 0.64
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1c(O)cccc12
InChIKey: UUUPIUUFWWDTDL-RDJZCZTQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CC[C@@]12CCN(Cc3ccc(F)cc3)C[C@@H]1Oc1c(O)cccc12
InChIKey: SHZRGJVVFYZPIA-ICSRJNTNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor expressed in CHO cells
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 327.4, ALogP 3.85, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC[C@@]12CCN(CCc3ccc(F)cc3)C[C@@H]1Oc1c(O)cccc12
InChIKey: VVHSUUHMZLJMTM-FPOVZHCZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor expressed in CHO cells
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 341.43, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cnc3ccccc32)cc1
InChIKey: CSUOCBNBRQYVEW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based reversed phase HPLC analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 378.52, ALogP 5.59, HBA 4, HBD 0, PSA 44.12, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc3ccccc32)cc1
InChIKey: NUJHMVSKPPLIJB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based reversed phase HPLC analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.5, ALogP 4.98, HBA 5, HBD 0, PSA 57.01, QED 0.42
Compound (SMILES): S=c1[nH]nnn1C12CC3CC(CC(C3)C1)C2
InChIKey: IFZAAQJJFQHGIG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 236.34, ALogP 2.26, HBA 4, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1Cl
InChIKey: PKPRDSSAMMLSLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3 receptor expressed in human skin epithelial cells assessed as stimulation of calcium flux by FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 292.77, ALogP 2.47, HBA 5, HBD 0, PSA 45.4, QED 0.81
Compound (SMILES): CCc1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: YABLRALLVGHPFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3 receptor expressed in human skin epithelial cells assessed as stimulation of calcium flux by FLIPR assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 272.35, ALogP 2.07, HBA 5, HBD 0, PSA 45.4, QED 0.84
Compound (SMILES): Fc1ccccc1-c1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: ATCMRGMIYIPJQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at human 5HT3 receptor expressed in human skin epithelial cells assessed as stimulation of calcium flux by FLIPR assay
Measurement: IC50 > 7310 nM (pChEMBL 5.136000156402588)
Descriptors: MW 338.39, ALogP 3.31, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(O)c(O)c1
InChIKey: BSXRJIBWLOPQGM-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of IAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 2.64, HBA 5, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1
InChIKey: LQOGSLQLACDVCQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 341.39, ALogP 2.87, HBA 7, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(N)c1
InChIKey: YCMVEOBGMBPGAS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.41, ALogP 3.04, HBA 6, HBD 1, PSA 73.8, QED 0.44
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1
InChIKey: DZLQHKLQMMREAG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.84, ALogP 5.17, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: QGARLIKKHCLNGY-IVAOSVALSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 521.66, ALogP 1.43, HBA 6, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): N=C(N)NCCCC[C@H](N)C(=O)O
InChIKey: QUOGESRFPZDMMT-YFKPBYRVSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of IAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 188.23, ALogP -0.95, HBA 3, HBD 5, PSA 125.22, QED 0.21
Compound (SMILES): CC(C)C[C@H](N)C(N)=O
InChIKey: FORGMRSGVSYZQR-YFKPBYRVSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of IAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 130.19, ALogP -0.15, HBA 2, HBD 2, PSA 69.11, QED 0.56
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: BVYNKHHGAJSMBT-CLAROIROSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 535.69, ALogP 1.82, HBA 6, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: TVNZWPOEHUTSFV-WZYRSQIMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 549.71, ALogP 2.21, HBA 6, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: WJKLHHHHJUCBTH-NAVOZUGXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 563.74, ALogP 2.6, HBA 6, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CCCCC[C@@H]1NC(=O)[C@@H](CCCCC)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
InChIKey: IYOLVIFIJXUYFW-CLAROIROSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 537.7, ALogP 2.06, HBA 6, HBD 5, PSA 156.94, QED 0.13
Compound (SMILES): O=C(CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O)c1ccccc1
InChIKey: NXGMFIRHQMZBHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.46, ALogP 3.68, HBA 5, HBD 1, PSA 91.75, QED 0.64
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1C1CCNCC1
InChIKey: ZSIHFDAUAFSTIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): c1ccc(Oc2ncccc2C2CCNCC2)cc1
InChIKey: LKVOLTSPLLAMPJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 254.33, ALogP 3.34, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CCOC(=O)C(C/C=C/c1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIKey: KVHDSZQOIRXESH-DMMSLQPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Binding affinity to CaaX site of human recombinant FTase by non-competitive Michaelis-Menten analysis for enzyme-substrate-inhibitor complex
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 864.16, ALogP 7.43, HBA 10, HBD 5, PSA 188.95, QED 0.03
Compound (SMILES): CCOC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)(CCCc1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)C(=O)O
InChIKey: JLKAKHRABLXOPJ-WXQXVHGOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Binding affinity to CaaX site of human recombinant FTase by non-competitive Michaelis-Menten analysis for enzyme-substrate-inhibitor complex
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 866.18, ALogP 7.35, HBA 10, HBD 5, PSA 188.95, QED 0.03
Compound (SMILES): Cc1cc(Br)ccc1CNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: MFICBBWNFIHARA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 675.21, ALogP 7.25, HBA 6, HBD 1, PSA 77.63, QED 0.2
Compound (SMILES): Fc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: OTTUCFBNHXCUBH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 6180 nM (pChEMBL 5.209000110626221)
Descriptors: MW 272.32, ALogP 3.48, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: OLCRHPXGKWMFIP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 288.78, ALogP 3.99, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: GZJLFOYGSNAXDK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 284.36, ALogP 3.35, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): Cc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: BLKKGRNFYMEBJN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 268.36, ALogP 3.65, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): FC(F)(F)c1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: ZWJLIFWNALUYLT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 322.33, ALogP 4.36, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): Clc1cccc(Oc2ncccc2C2CCNCC2)c1Cl
InChIKey: GRMXPWKSNKSJGL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 323.22, ALogP 4.65, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Fc1cccc(Oc2ncccc2C2CCNCC2)c1F
InChIKey: YTQLIVFAWSALJC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 6650 nM (pChEMBL 5.177000045776367)
Descriptors: MW 290.31, ALogP 3.62, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Cc1ccc(Oc2ncccc2C2CCNCC2)c(F)c1
InChIKey: QNOVJSGRCXZVAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 6140 nM (pChEMBL 5.211999893188477)
Descriptors: MW 286.35, ALogP 3.79, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1ccc(Oc2ncccc2C2CCNCC2)c(Cl)c1
InChIKey: AMNKPXBJLVWEJK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 323.22, ALogP 4.65, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Fc1ccc(Oc2ncccc2C2CCNCC2)c(F)c1
InChIKey: GKIYCLAZFANGKD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 290.31, ALogP 3.62, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Fc1ccc(Cl)c(Oc2ncccc2C2CCNCC2)c1
InChIKey: HMSJPIAQQVBQMP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 6220 nM (pChEMBL 5.205999851226807)
Descriptors: MW 306.77, ALogP 4.13, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1cccc(F)c1Oc1ncccc1C1CCNCC1
InChIKey: ATVZOYVGUWYSKX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 302.35, ALogP 3.49, HBA 4, HBD 1, PSA 43.38, QED 0.94
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): Cc1cc(Br)ccc1CNC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: PZYIAIVLQMGYOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 640.77, ALogP 6.6, HBA 6, HBD 1, PSA 77.63, QED 0.22
Compound (SMILES): C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O
InChIKey: YCENLXBLWYCPOO-VGOFMYFVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 320.27, ALogP 0.4, HBA 9, HBD 3, PSA 155.77, QED 0.41
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1C1CCNCC1
InChIKey: FLHCVNZEHIWJGJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 6180 nM (pChEMBL 5.209000110626221)
Descriptors: MW 306.77, ALogP 4.13, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Fc1cccc(F)c1Oc1ncccc1C1CCNCC1
InChIKey: RNYJGXWCOXRLAG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 6630 nM (pChEMBL 5.177999973297119)
Descriptors: MW 290.31, ALogP 3.62, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Cc1cccc(F)c1Oc1ncccc1C1CCNCC1
InChIKey: MNKYSXOLQYNYNU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 286.35, ALogP 3.79, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1ccccc1Oc1ncccc1N1CCNCC1
InChIKey: LVSZWRFDLAUNPF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 6320 nM (pChEMBL 5.198999881744385)
Descriptors: MW 289.77, ALogP 2.94, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1N1CCNCC1
InChIKey: SHDFZRRKZIILLR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 6320 nM (pChEMBL 5.198999881744385)
Descriptors: MW 307.76, ALogP 3.08, HBA 4, HBD 1, PSA 37.39, QED 0.95
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): C=CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: PLBOKJRBRKELFC-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): C=C(C)COc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: WXASTKWPMXGNLN-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 5.17, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: OEOHSCLSWPDYNN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 328.35, ALogP 3.66, HBA 6, HBD 4, PSA 102.68, QED 0.58
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OCC=C(C)C)c1-3
InChIKey: MEYFDHQWLFGNTM-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.5, ALogP 5.56, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): C=CCc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: WWLWGSVJCNEFEH-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)OC(C)(C)C2
InChIKey: CGBZFQGLUFWQAF-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: DVDUMIQZEUTAGK-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin (unknown origin)/BCL9 (unknown origin) protein-protein interaction
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 209.2, ALogP 2.3, HBA 4, HBD 0, PSA 69.44, QED 0.33