lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OC/C=C/COc2ccc(Cl)cc2CN1
InChIKey: DCUODGWOKBGFJV-FNEOHHHZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue plasminogen activator
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 572.45, ALogP 3.56, HBA 8, HBD 3, PSA 123.58, QED 0.4
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: MYTHJYFDPXKFIJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 706.65, ALogP 6.87, HBA 8, HBD 2, PSA 132.16, QED 0.15
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)OCC)cc1F
InChIKey: AVPYNETYRCMACW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro inhibitory concentration against AT1 receptor from human adrenal tissues.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 686.21, ALogP 6.23, HBA 9, HBD 2, PSA 141.39, QED 0.17
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: OVGREWSEMONLCV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro inhibitory concentration against AT1 receptor from human adrenal tissues.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 714.26, ALogP 7.01, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): CC1Cc2c(OCc3ccccn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: JCOCZQSVHAQHNW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Tested for inhibition of leukotriene biosynthesis by binding to 5-lipoxygenase activating protein
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.08, ALogP 7.01, HBA 5, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3sccc3C2=O)CC1
InChIKey: YTHLLDFGENBEDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: OBMGXPJNZKYOQY-VIFPVBQESA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of recombinant human cathepsin H in a fluorescence assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 215.29, ALogP 2.27, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2cc(C)c(C)cc32)cc1OC
InChIKey: ODXWUVNDEWRVGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat 5-HT2A expressed in mouse NIH/3T3 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.46, ALogP 4.23, HBA 3, HBD 2, PSA 46.28, QED 0.74
Compound (SMILES): CSc1ccc(C2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-MUMRKEEXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIKey: QWCJHSGMANYXCW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 314.37, ALogP 2.26, HBA 5, HBD 2, PSA 90.01, QED 0.72
Compound (SMILES): Fc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1
InChIKey: ROKOFZNQCIIJMI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory concentration against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 293.35, ALogP 4.16, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O
InChIKey: JSWZEAMFRNKZNL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 2.41, HBA 3, HBD 1, PSA 53.92, QED 0.79
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: IKSMFLPUCVAYHQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro inhibitory concentration against AT1 receptor from human adrenal tissues.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 672.77, ALogP 7.28, HBA 8, HBD 1, PSA 112.29, QED 0.18
Compound (SMILES): CC(C)CC(C/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: XKEOGEXDEKIDNA-NVMNQCDNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Displacement of [3H]PDBu from mouse PKCdelta C1b Q27E mutant expressed in Escherichia coli
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: NTNFBPMJUNSHFU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro inhibitory concentration against AT1 receptor from human adrenal tissues.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 729.2, ALogP 7.97, HBA 7, HBD 1, PSA 103.06, QED 0.13
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2ccc(C)cc32)c(Br)c1OC
InChIKey: YYSJYFVNZQEQDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Displacement of [3H]-ketanserin from rat 5-HT2B expressed in mouse NIH/3T3 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 415.33, ALogP 4.69, HBA 3, HBD 2, PSA 46.28, QED 0.65
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2ccc(C)cc32)c(Cl)c1OC
InChIKey: NJLHHCITDFZZSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5-HT2B assessed as inhibition constant
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 370.88, ALogP 4.58, HBA 3, HBD 2, PSA 46.28, QED 0.71
Compound (SMILES): CCCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)c1
InChIKey: XIKMSNPORKHQQQ-FJQKOURKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 2C9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 618.66, ALogP 5.77, HBA 6, HBD 2, PSA 104.65, QED 0.23
Compound (SMILES): CCCCOc1ccc(CC(=O)NO)cc1
InChIKey: MXJWRABVEGLYDG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 223.27, ALogP 1.91, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): O=C(CCCN1CCN(CCC2Cc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: AFYKQUVNHCGGNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 414.55, ALogP 3.91, HBA 5, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: HQYHXZJKRHOYFK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II type 2 receptor in rat adrenal membrane preparations.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 701.77, ALogP 6.67, HBA 9, HBD 2, PSA 141.39, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(C3CC3)nc2)cc1
InChIKey: OTUSHXOQDWBQDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 was measured by the inhibition of PGE-2 produced by microsomes from U937 cells at subsaturating arachidonic acid conc.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 384.89, ALogP 4.74, HBA 4, HBD 0, PSA 59.92, QED 0.65
Compound (SMILES): CCc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: WRQFOMMHNDHSPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 was measured by the inhibition of PGE-2 produced by microsomes from U937 cells at subsaturating arachidonic acid conc.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.88, ALogP 4.43, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): Cc1cncc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: LMVUBDIWWHZROU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 was measured by the inhibition of PGE-2 produced by microsomes from U937 cells at subsaturating arachidonic acid conc.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): NC(=O)c1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: PNBYGRIYUJBWBP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 292.38, ALogP 3.07, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIKey: VVUQNTKYPPFMID-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 313.38, ALogP 2.98, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
InChIKey: DGMKFQYCZXERLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.42, ALogP 2.3, HBA 3, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): C[C@@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
InChIKey: DTYAFBJXWWLRMA-QMHKHESXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards Alpha1D human adrenergic receptors, using [125I]HEAT as radioligand.
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 475.51, ALogP 4.97, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): COc1ccccc1C1CN2CCCC2c2ccccc21
InChIKey: WVYZLMJSNLVPPG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCN(CC)CC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: XBYIRYDJOVXGAL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.48, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(N)(=O)=O)cc2)cn1
InChIKey: VNGQNGVIRPWFOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 was measured by the inhibition of PGE-2 produced by microsomes from U937 cells at subsaturating arachidonic acid conc.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.84, ALogP 3.42, HBA 4, HBD 1, PSA 85.94, QED 0.78
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: WRIKHSUROHUSSR-LADGPHEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.54, ALogP 2.03, HBA 4, HBD 3, PSA 104.11, QED 0.51
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCOc2ccc(Cl)cc2CN1
InChIKey: UNYWSFMNRIYRDN-NRFANRHFSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue plasminogen activator
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 530.46, ALogP 3.65, HBA 7, HBD 3, PSA 97.28, QED 0.47
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCCOc2ccccc2CN1
InChIKey: QZIXPYQULZYTPK-QFIPXVFZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue plasminogen activator
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 510.04, ALogP 3.39, HBA 7, HBD 3, PSA 97.28, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccnc2-c2ccccc2)cc1
InChIKey: VDLKSALFSXAOKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 was measured by the inhibition of PGE-2 produced by lipopolysaccharide-challenged HWB
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.39, ALogP 3.82, HBA 3, HBD 0, PSA 47.03, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCCCC1
InChIKey: DMYOHQBLOZMDLP-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 367.49, ALogP 3.73, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccc(Cl)cc1-3
InChIKey: SSFWXDSRZJERKU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for human glucocorticoid receptor expressed in CV-1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.38, ALogP 8.06, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): N#Cc1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: MEFHMLXHQQALTE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 274.37, ALogP 3.84, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccc(F)cc1-3
InChIKey: NPDSJEIIHNPHHF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for human glucocorticoid receptor expressed in CV-1 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.93, ALogP 7.54, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): O=C(CCCN1CCN(CCC2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: ZOXIJGNVMSVOEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 408.52, ALogP 3.85, HBA 4, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: VZPUTALYPJAOEI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 306.41, ALogP 3.93, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3ccccc3C2=O)CC1
InChIKey: PJOARVZMKMVACL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 364.49, ALogP 3.65, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)cn1
InChIKey: OBSSMRFDAAAZQM-XUZZJYLKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 443.55, ALogP 2.43, HBA 5, HBD 3, PSA 114.34, QED 0.52
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OC/C=C\COc2ccc(Cl)cc2CN1
InChIKey: DCUODGWOKBGFJV-NYPGBQQYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against Tissue plasminogen activator
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 572.45, ALogP 3.56, HBA 8, HBD 3, PSA 123.58, QED 0.4
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC1CCCC1
InChIKey: QQNHTINEHANVJY-NSHDSACASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 1218 nM (pChEMBL 5.909999847412109)
Descriptors: MW 221.3, ALogP 1.03, HBA 3, HBD 1, PSA 56.13, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: SPARUJQOIBYQHO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 5.8, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): C=CCN1CCC2c3cccc(C(N)=O)c3CCC21
InChIKey: ITRJBWXLLLCDGV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 256.35, ALogP 2.08, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): N#Cc1cccc([C@@H]2CCCN(CCCc3ccccc3)C2)c1
InChIKey: JSFVESKREDQPEC-OAQYLSRUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 304.44, ALogP 4.37, HBA 2, HBD 0, PSA 27.03, QED 0.82
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccccn3)[C@H](O)[C@@]2(C)O1
InChIKey: WNZGHHYGORGNJO-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 516.64, ALogP 2.32, HBA 8, HBD 4, PSA 138.21, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN3CCCCC3)[C@H](O)[C@@]2(C)O1
InChIKey: BRFUPHYZTPTAMP-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 522.68, ALogP 2.17, HBA 8, HBD 4, PSA 128.56, QED 0.4
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC(=O)OCC)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: NBGKIAYIVJMJKF-YBFVGNIGSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 553.65, ALogP 2.21, HBA 10, HBD 3, PSA 157.69, QED 0.24
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: GQRIAOUUYRIMLH-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.79
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C(N)=O)c2)C1
InChIKey: CJCQHAUDAPOVBD-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki > 1285 nM (pChEMBL 5.890999794006348)
Descriptors: MW 246.35, ALogP 2.37, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC(=O)OCC)[C@H](O)[C@@]2(C)O1
InChIKey: HBUBZKAKMDHNIK-ZHIJWZGUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 511.61, ALogP 1.64, HBA 9, HBD 4, PSA 151.62, QED 0.31
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCO)[C@H](O)[C@@]2(C)O1
InChIKey: SRQJIEARDGHGOI-LKMRROBQSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 455.55, ALogP 0.68, HBA 8, HBD 5, PSA 145.55, QED 0.39
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3CSCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: BXOKIJAEZHPQKJ-MHZLTWQESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 519.67, ALogP 6.18, HBA 4, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QDSJNVKXCJRDGA-AXZFEOQBSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR beta
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 338.49, ALogP 5.65, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCc1sccc1N1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: FLHNFXPLCFJIDJ-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 296.44, ALogP 4.57, HBA 3, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(CO)c2)C1
InChIKey: BOTMSPLRFWVABA-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine D3 receptor, expressed in CHO-K1 cells, using [3H]spiperone as radioligand
Measurement: Ki = 1461 nM (pChEMBL 5.829999923706055)
Descriptors: MW 233.35, ALogP 2.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC[N+](C)(C)c1cccc(O)c1
InChIKey: VWLHWLSRQJQWRG-UHFFFAOYSA-O
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.24, ALogP 1.98, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: GJSLOMWRLALDCT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.84, ALogP 3.33, HBA 5, HBD 0, PSA 46.31, QED 0.73
Compound (SMILES): CCCCc1nn(-c2cc(Cl)ccc2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IHEMKWIKEIESJN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 575.5, ALogP 7.14, HBA 7, HBD 1, PSA 98.58, QED 0.18
Compound (SMILES): COc1ccc2cc(CC(=O)O)ccc2c1
InChIKey: PHJFLPMVEFKEPL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 10 mins followed by protein addition by fluorometric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 216.24, ALogP 2.48, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCO)[C@@]2(C)O1
InChIKey: WKYLFWLYTYQIHI-LKMRROBQSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 455.55, ALogP 0.68, HBA 8, HBD 5, PSA 145.55, QED 0.39
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: LUAMGWQEEINJGO-VYHDIKPLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 495.61, ALogP 2.66, HBA 8, HBD 3, PSA 131.39, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WHNFPRLDDSXQCL-FUIFCCQZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from Melanocortin 4 receptor at 10 uM
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1664.91
Compound (SMILES): CNc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: NJCGPPRBJLJTPA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPH receptor B2 using ELISA
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 329.2, ALogP 4.18, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: QKWUOIOZCYQDCQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The binding affinity towards thrombin obtained from human purified enzymes.
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 537.56, ALogP 1.14, HBA 10, HBD 4, PSA 212.8, QED 0.18
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIKey: RHJLQMVZXQKJKB-FPHSVDBKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 574.75, ALogP 3.66, HBA 5, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2cc1OC
InChIKey: KEQCEKUDWPXRRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 349.31, ALogP 4.41, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): C/C(=C\C(=O)O)c1ccc2[nH]cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)c2c1
InChIKey: POAAIJQVWHRDMG-MHWRWJLKSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace [3H]ATRA from Retinoic acid receptor gamma in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.57, ALogP 7.56, HBA 2, HBD 2, PSA 62.32, QED 0.37
Compound (SMILES): Cc1c(Cl)cnc2nc(O)c(O)nc12
InChIKey: DSEFKRFEJDNAGA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 211.61, ALogP 1.4, HBA 5, HBD 2, PSA 79.13, QED 0.69
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OC
InChIKey: MCNVTWIIWNZMGB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2c1cc(-c2ccccc2)no1
InChIKey: ZGCYMNJHHKQEGA-SYMYNJCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]dopamine uptake into rat striatal synaptosomes
Measurement: Ki = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 378.9, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): CN1C2CCC1[C@@H](c1ncc(-c3ccccc3)o1)C(c1ccc(Cl)cc1)C2
InChIKey: ORVMQQOZCWAYLJ-JJECGNGTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]dopamine uptake into rat striatal synaptosomes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 378.9, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): CN1C2CCC1[C@@H](c1nc(-c3ccccc3)no1)C(c1ccc(Cl)cc1)C2
InChIKey: MLEBXCGNNIYOSJ-WSXZXBBNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]dopamine uptake into rat striatal synaptosomes
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): N#CN/C(N)=N/c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: XNDXLWXMLIMVAF-ZRWUOUSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Mutant factor against mu-[K303E] with Opioid receptor kappa 1 for binding affinity
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 496.57, ALogP 2.59, HBA 6, HBD 5, PSA 142.92, QED 0.16
Compound (SMILES): O=C(O)Cc1ccc(-c2ccccc2)cc1
InChIKey: QRZAKQDHEVVFRX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 2.98, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1
InChIKey: QPVGKMPHENKIGO-ZDUSSCGKSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity against activated protein C (APC)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 479.97, ALogP 2.02, HBA 7, HBD 4, PSA 149.47, QED 0.24
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4ccccc4)c3O)cc2c1
InChIKey: QHOGUHKKMFDODA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Activity against Human Serine Protease Thrombin
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 361.83, ALogP 5.14, HBA 2, HBD 4, PSA 85.89, QED 0.3
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-FSIHEZPISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3c(O)cccc3O)nc2c1
InChIKey: PEIBZQPCEHLYMS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Activity against Human Serine Protease Thrombin
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 268.28, ALogP 1.93, HBA 4, HBD 5, PSA 119.01, QED 0.36
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1
InChIKey: LMGQGPVCSYOMNS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Activity against Human Serine Protease Thrombin
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 328.38, ALogP 3.89, HBA 3, HBD 4, PSA 98.78, QED 0.34
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Br)c3O)nc2c1
InChIKey: WTZSIVZMLBYQIH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Human Serine Protease Thrombin.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.17, ALogP 2.98, HBA 3, HBD 4, PSA 98.78, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc([N+](=O)[O-])c3O)nc2c1
InChIKey: OTAHRUQGGGHPEP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Human Serine Protease Thrombin.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 297.27, ALogP 2.13, HBA 5, HBD 4, PSA 141.92, QED 0.25
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c(C)cc1Cl
InChIKey: FIWABDXXOFQUGQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.97, ALogP 4.5, HBA 8, HBD 1, PSA 88.23, QED 0.44
Compound (SMILES): COc1c(-c2ccccc2)cccc1-c1cc2cc(C(=N)N)ccc2[nH]1
InChIKey: OJNDHZZQDPFRLD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Activity against Human Serine Protease Thrombin
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 341.41, ALogP 4.79, HBA 2, HBD 3, PSA 74.89, QED 0.37
Compound (SMILES): Cn1c(-c2cccc(-c3ccccc3)c2O)nc2ccc(C(=N)N)cc21
InChIKey: IZAINCYFHMACPY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of Human Serine Protease Plasmin.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.4, ALogP 3.9, HBA 4, HBD 3, PSA 87.92, QED 0.39
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)cc2c1
InChIKey: ZOSXETOROOEORH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of Human Serine Protease Plasmin.
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 311.39, ALogP 4.79, HBA 1, HBD 3, PSA 65.66, QED 0.37
Compound (SMILES): N#Cc1cnc2cc3[nH]cnc3cc2c1Nc1ccc(Cl)cc1Br
InChIKey: HPLLRNBZLOBRJZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.65, ALogP 5.14, HBA 4, HBD 2, PSA 77.39, QED 0.49
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)cc(OC)c1OC
InChIKey: UKOIZHVRMHBXCU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.55, ALogP 3.56, HBA 10, HBD 1, PSA 106.69, QED 0.4
Compound (SMILES): COc1ccc(C)c(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c1
InChIKey: QZNNCWRNJVXQIQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.52, ALogP 3.85, HBA 8, HBD 1, PSA 88.23, QED 0.49
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(-c4ccccc4)c3O)cc2c1
InChIKey: SJOGQFLRNCUNDK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Activity against Human Serine Protease Thrombin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.28, ALogP 5.25, HBA 2, HBD 4, PSA 85.89, QED 0.28
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c(Br)cc1Cl
InChIKey: HKDZUPNWXCXSMG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.84, ALogP 4.96, HBA 8, HBD 1, PSA 88.23, QED 0.37
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Br)c3O)cc2c1
InChIKey: YBSXFYTXULBNOE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Activity against Human Serine Protease Thrombin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.19, ALogP 3.59, HBA 2, HBD 4, PSA 85.89, QED 0.43
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc3ccoc23)[C@@H]1C
InChIKey: BIWLJQPOPQOPKB-KBXCAEBGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Tested in vitro for the inhibition of [3H]spiperone binding to Dopamine receptor D4, expressed in cloned CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 285.43, ALogP 4.97, HBA 2, HBD 0, PSA 16.38, QED 0.77
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1
InChIKey: GAVRMVQHHVMXFD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Activity against Human Serine Protease Thrombin
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 327.39, ALogP 4.49, HBA 2, HBD 4, PSA 85.89, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]cnc4cc23)cc(OC)c1OC
InChIKey: MHTUXBBCRHFNGZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.39, ALogP 3.75, HBA 7, HBD 2, PSA 105.08, QED 0.55
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(F)cc12
InChIKey: CTGFDWBZMCPVED-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 192.24, ALogP 2.2, HBA 1, HBD 2, PSA 41.81, QED 0.75
Compound (SMILES): CN(C)C[C@H]1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-NSISKUIASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]SCH-23390 binding to human Dopamine receptor D1
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]c(NCCN5CCOCC5)nc4cc23)cc(OC)c1OC
InChIKey: RSDRZKASGKMFLF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.56, ALogP 3.5, HBA 10, HBD 3, PSA 129.58, QED 0.31
Compound (SMILES): COc1ccc(C)c(Nc2c(C#N)cnc3cc4[nH]c(NCCN5CCOCC5)nc4cc23)c1
InChIKey: WPYJUTQUGYKHKX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.54, ALogP 3.79, HBA 8, HBD 3, PSA 111.12, QED 0.38
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(Br)c3O)cc2c1
InChIKey: BOMLKKNGTDVLHA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Activity against Human Serine Protease Thrombin
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 409.08, ALogP 4.35, HBA 2, HBD 4, PSA 85.89, QED 0.37
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c1
InChIKey: CEQOEOYCGNLAKF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.94, ALogP 4.19, HBA 8, HBD 1, PSA 88.23, QED 0.46
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc4[nH]cnc4cc23)c1
InChIKey: CSHDSFYZBHILMK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.78, ALogP 4.39, HBA 5, HBD 2, PSA 86.62, QED 0.57
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: JSQZLEYFOOSZPU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 424.55, ALogP 4.83, HBA 3, HBD 3, PSA 83.9, QED 0.31
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]c(CN5CCOCC5)nc4cc23)cc(OC)c1OC
InChIKey: XSYYWJFYCMWCAC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.52, ALogP 3.58, HBA 9, HBD 2, PSA 117.55, QED 0.41
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4[nH]cnc4cc23)c(Br)cc1Cl
InChIKey: CWXPNWXLJJVHRY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 receptor kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.68, ALogP 5.15, HBA 5, HBD 2, PSA 86.62, QED 0.47
Compound (SMILES): CCCN1CC[C@H]2c3c(ccc4ccoc34)CC[C@H]21
InChIKey: ASNREPVWGRJPSG-HUUCEWRRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Tested in vitro for the inhibition of [3H]spiperone binding to Dopamine receptor D4, expressed in cloned CHO cells
Measurement: Ki > 4067 nM (pChEMBL 5.390999794006348)
Descriptors: MW 255.36, ALogP 3.95, HBA 2, HBD 0, PSA 16.38, QED 0.81
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: CPVZPPFHQBIJNB-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Compound was tested for the Binding affinity against Human cloned Dopamine receptor D1 by Radio ligand ([3H]SCH-23390) binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.93, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NN
InChIKey: ASXZGPYHDUXBHW-CCKFTAQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards mu opioid receptors was determined using [3H][p-Cl-Phe]- 4] DPDPE or [3H]deltorphin II
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 470.53, ALogP -1.4, HBA 7, HBD 7, PSA 188.67, QED 0.12
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: DQVARXSGNFBPMB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.88, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@@H](N)Cc1ccccc1
InChIKey: NIQHZEXPDYAPRQ-FLXBVFITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards mu opioid receptors was determined using [3H][p-Cl-Phe]- 4] DPDPE or [3H]deltorphin II
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 617.71, ALogP -0.67, HBA 8, HBD 8, PSA 217.77, QED 0.11
Compound (SMILES): COc1ccc(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: ZFCKHJJALHETHG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Human Serine Protease Thrombin.
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 282.3, ALogP 2.23, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(F)c3O)nc2c1
InChIKey: PJDBBQFSBXNSTE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Human Serine Protease Thrombin.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 270.27, ALogP 2.36, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: AUKXTTDRFKLJIH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 401.94, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)ccc3O)nc2c1
InChIKey: PUEKXRUIRCAEIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Human Serine Protease Thrombin.
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 331.17, ALogP 2.98, HBA 3, HBD 4, PSA 98.78, QED 0.43