lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)CCCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: KFZJOVJKBOQMNB-GIOIUPFBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 836.99, ALogP 2.65, HBA 9, HBD 9, PSA 278.46, QED 0.07
Compound (SMILES): CC[P@@](=O)(c1ccccc1)N(Cc1ccccc1)[C@H](C)C(=O)NO
InChIKey: FTSDPRIBDLXKCA-OYLFLEFRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 346.37, ALogP 3.01, HBA 3, HBD 2, PSA 69.64, QED 0.46
Compound (SMILES): CCCc1c(OCCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: SUBJAJAOVHMPAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CCCc1c(OCCCOc2ccccc2CC(=O)O)ccc2c(-c3ccccc3)noc12
InChIKey: XJZKZXRCUUNPQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 445.52, ALogP 5.92, HBA 5, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CCCc1nc2ccc3cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)CCCCCCCN3C(=O)c1ccccc1
InChIKey: WFCOAPJEEABDSI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to rat midbrain Angiotensin II receptor type 2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 676.84, ALogP 6.87, HBA 7, HBD 1, PSA 118.44, QED 0.22
Compound (SMILES): CCCc1nc2ccc3cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)CCCCCCCN3C(=O)OCc1ccccc1
InChIKey: DBXDZBCKNLXMMD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to rat midbrain Angiotensin II receptor type 2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 706.86, ALogP 7.37, HBA 8, HBD 1, PSA 127.67, QED 0.21
Compound (SMILES): CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: LDWKXWLDWHWNIU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to rat midbrain Angiotensin II receptor type 2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 637.76, ALogP 5.71, HBA 7, HBD 3, PSA 139.26, QED 0.18
Compound (SMILES): Cc1ccc(CCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: JLFJTRSJCFZVGY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 455.4, ALogP 5.01, HBA 5, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): CC(C)C(NC(=O)C(Cc1ccccc1)C(C)S)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: LCNWKJSQAZGQOZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Angiotensin I converting enzyme activity using 50 uM N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.61, ALogP 2.82, HBA 5, HBD 5, PSA 115.73, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)c1nc(C(=O)N[C@H](Cc2ccccn2)C(=O)O)c(-c2cn(C)c3ccccc23)s1
InChIKey: HPKPZVJNKPHJON-IZZNHLLZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 616.79, ALogP 5.8, HBA 7, HBD 3, PSA 129.45, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)c1nc(C(=O)N[C@H](Cc2ccccn2)C(=O)O)c(Cc2cn(C)c3ccccc23)o1
InChIKey: AUUJKEHPADNLED-RRPNLBNLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 614.75, ALogP 5.25, HBA 7, HBD 3, PSA 142.59, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)N1CCC(CCN2CCC(C(N)=O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: VMXIXFZELDQUJS-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 580.56, ALogP 5.7, HBA 4, HBD 1, PSA 75.87, QED 0.37
Compound (SMILES): CCCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: IPDYXCBKGJWHOF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 482.63, ALogP 5.31, HBA 5, HBD 3, PSA 104.01, QED 0.25
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 1C receptor of pig choroid Plexus
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: WUFFRQXMBCZPKG-ZODAUBMMSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of myosin light chain kinase isolated from chicken gizzard.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 676.77, ALogP -0.06, HBA 9, HBD 7, PSA 232.04, QED 0.09
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCOC(=O)Nc1cnccn1
InChIKey: QMGWFTFOQBFMKK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 696.75, ALogP 5.25, HBA 13, HBD 2, PSA 189.53, QED 0.17
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCOC(=O)Nc1ccccn1
InChIKey: CQOFOENPMPKYGT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 695.76, ALogP 5.86, HBA 12, HBD 2, PSA 176.64, QED 0.16
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3cc(C(=O)O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: BBWBXXXHSPWATD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 483.57, ALogP 4.67, HBA 5, HBD 4, PSA 128.42, QED 0.23
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey: NQWVSMVXKMHKTF-JKSUJKDBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 372.42, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CC2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: OJVKLWQZUMZBLD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 653.78, ALogP 5.14, HBA 10, HBD 2, PSA 158.7, QED 0.17
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: LYOPDHNZJQBGAC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 605.74, ALogP 4.18, HBA 10, HBD 2, PSA 158.7, QED 0.24
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCCNS(=O)(=O)c1cccs1
InChIKey: HDWHUKBOFNHSSO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 710.86, ALogP 5.64, HBA 12, HBD 2, PSA 171.59, QED 0.14
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)NC1CCCCC1
InChIKey: HOPRHFCRDCRJAB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 666.76, ALogP 4.06, HBA 12, HBD 2, PSA 163.33, QED 0.28
Compound (SMILES): CC(=O)C1=C(NNC(=O)c2ccccn2)[C@@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12
InChIKey: BNHBAAWGODPKCE-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 463.45, ALogP 1.9, HBA 9, HBD 4, PSA 154.92, QED 0.3
Compound (SMILES): Nc1nc(O)c2ncn(CCCCCCCP(=O)(O)O)c2n1
InChIKey: GQISAWUIUNFGHP-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.3, ALogP 1.24, HBA 7, HBD 4, PSA 147.38, QED 0.42
Compound (SMILES): O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: COVFEVWNJUOYRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.23, ALogP 1.13, HBA 8, HBD 6, PSA 164.75, QED 0.28
Compound (SMILES): O=C(O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)C(S)CCc1ccccc1
InChIKey: UOYLYUUXHAMKKO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by inhibiting 50% of Angiotensin I Converting Enzyme activity using 50 uM N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.6, ALogP 4.29, HBA 4, HBD 4, PSA 86.63, QED 0.32
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4CCCF)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: YVTDFKWJICCMTQ-SXNYVGIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 474.58, ALogP 4.41, HBA 5, HBD 2, PSA 57.86, QED 0.58
Compound (SMILES): CCCn1c2c(c3ccccc31)C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: BAAJOVWJVHHJDR-SXNYVGIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 456.59, ALogP 4.46, HBA 5, HBD 2, PSA 57.86, QED 0.61
Compound (SMILES): CCn1c2c(c3ccccc31)C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: CMWRRNPRWLSKFN-AMLGIXIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.56, ALogP 4.07, HBA 5, HBD 2, PSA 57.86, QED 0.64
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIKey: FLEQTIDRWGGTRR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 329.2, ALogP 3.26, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(O)C(CSSCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UMGXLEJJKAWCHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 572.49, ALogP 3.13, HBA 14, HBD 4, PSA 271.22, QED 0.1
Compound (SMILES): CCCc1c(OCCCCOc2cccc(C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: SVBBMAZHJYPQMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 445.52, ALogP 6.38, HBA 5, HBD 1, PSA 81.79, QED 0.27
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@@](C)(=O)c1ccccc1
InChIKey: KGUVBHLPMGERAT-BCHFMIIMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 374.42, ALogP 3.64, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1
InChIKey: KGUVBHLPMGERAT-NIYFSFCBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 374.42, ALogP 3.64, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): OCCCN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIKey: DFXIUCBFFHVYGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 405.37, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C(=O)NO
InChIKey: IFKOWFBQQCCFPQ-AWEZNQCLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 329.36, ALogP 0.46, HBA 4, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2CCc2ccc3c(c2)OCO3)c1Br
InChIKey: WIUBNUWPUWBVSS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 17850 nM (pChEMBL 4.75)
Descriptors: MW 471.35, ALogP 4.12, HBA 7, HBD 1, PSA 90.66, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCC(NN)C(=O)O)C(=O)O
InChIKey: ZLCUYPKANSLKFM-SMOXQLQSSA-N
Target: Dihydroxyacetone phosphate acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O15228
Assay: Compound was tested for binding affinity against N-Succinyl Diaminopimelic Acid Aminotransferase from Escherichia coli
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 362.34, ALogP -2.38, HBA 7, HBD 7, PSA 208.15, QED 0.14
Compound (SMILES): COc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: DEZXFTGWFMDRDA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of [125I]iodoproxyfan binding to human histamine H3 receptor of CHO-K1 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 232.28, ALogP 2.43, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)c1nc(C(=O)N[C@H](Cc2ccccn2)C(=O)O)c(Cc2cn(C)c3ccccc23)s1
InChIKey: LIZYIDYDUNCQCY-RRPNLBNLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 630.82, ALogP 5.72, HBA 7, HBD 3, PSA 129.45, QED 0.19
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: VTTZSIFCKKPQTK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 725.12, ALogP 8.72, HBA 4, HBD 0, PSA 59.08, QED 0.06
Compound (SMILES): CCCOc1ccccc1C[N+](C)(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OCCC
InChIKey: LXMBFDTVWSEIPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 781.22, ALogP 10.28, HBA 4, HBD 0, PSA 59.08, QED 0.05
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1C)Cc1ccccc1C
InChIKey: DZYFZMCXVUMBKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 693.12, ALogP 9.31, HBA 2, HBD 0, PSA 40.62, QED 0.07
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(C(C)(C)C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: BPAQJTYBGWPSRM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 496.66, ALogP 5.66, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3nn[nH]n3)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: BEGQGXHBEYDHFL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 599.63, ALogP 3.85, HBA 12, HBD 2, PSA 179.88, QED 0.21
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1cnccn1
InChIKey: SQHRONMOLLICCQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 662.69, ALogP 3.04, HBA 14, HBD 2, PSA 189.11, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccncc1
InChIKey: PQJLYRULHJYQDW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 661.7, ALogP 3.64, HBA 13, HBD 2, PSA 176.22, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNc2ccc3ccn(Cc4ccc(C(=N)N)cc4)c3c2)cc1
InChIKey: JSNQWVTZRUUWMP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.5, ALogP 3.87, HBA 4, HBD 5, PSA 116.7, QED 0.24
Compound (SMILES): N=C(N)c1ccc(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)cc1
InChIKey: NEVMDYGUHHBCRG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 483.58, ALogP 6.36, HBA 4, HBD 4, PSA 113.9, QED 0.16
Compound (SMILES): COc1ccc2c(c1)C(CCCCN1CCN(c3ccccc3OC)CC1)=CCC2
InChIKey: HBJIMGXWEHAIDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 406.57, ALogP 5.03, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCC2CCCc3ccccc32)CC1
InChIKey: HIHMWBRIJRFADD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CN(C)C(=O)COc1ccc2c3ccccc3n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1
InChIKey: SBSZVKMEHYGLPD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.54, ALogP 4.75, HBA 4, HBD 2, PSA 84.34, QED 0.29
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: INOQUZXUCBEROH-CQSZACIVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 372.86, ALogP 3.2, HBA 7, HBD 2, PSA 79.1, QED 0.72
Compound (SMILES): CCOC(=O)CCC(=O)N(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
InChIKey: MEWPKKDIYAHCHV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 581.72, ALogP 4.97, HBA 7, HBD 3, PSA 141.39, QED 0.14
Compound (SMILES): CC(=N)N1CCC(N(CC(C)C(=O)O)c2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: QFVNCLWGZGECGE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 539.68, ALogP 4.82, HBA 6, HBD 4, PSA 135.32, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(Cc2ccccc2)[nH]1
InChIKey: ZHLUQLUVEWMCJN-WDYNHAJCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 598.75, ALogP 5.58, HBA 4, HBD 5, PSA 143.21, QED 0.15
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: CHLXSJALJVYDID-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 604.75, ALogP 4.57, HBA 9, HBD 2, PSA 145.81, QED 0.27
Compound (SMILES): CCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: GWVRRZASHHOARI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 618.78, ALogP 4.96, HBA 9, HBD 2, PSA 145.81, QED 0.24
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)CCC2
InChIKey: XGJBTUNWSSZAJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 432.53, ALogP 5.74, HBA 3, HBD 0, PSA 15.71, QED 0.58
Compound (SMILES): COc1cccc2c1CCC=C2CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SYKZOUNLFRNQDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 430.51, ALogP 5.65, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(C(C)C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: SESNYPNPIJXNNP-DSYZROQBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 602.84, ALogP 7.15, HBA 5, HBD 1, PSA 61.6, QED 0.24
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: JABMRQOJSAZJAD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.58, ALogP 4.67, HBA 5, HBD 3, PSA 104.01, QED 0.3
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: RCAXDUZVJIMXJF-UFZHQWOOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 620.81, ALogP 6.04, HBA 7, HBD 1, PSA 80.06, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: RJVRDLDDCGQDGE-PBFQYQTBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 620.81, ALogP 6.04, HBA 7, HBD 1, PSA 80.06, QED 0.25
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CNCCO)c1
InChIKey: MDPXBTVEVMPBMF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=C(\C)c2cccc(OC(=O)N[C@@H](CC(C)C)C(=O)N(CCN(Cc3ccc(C(=O)OC)cc3)Cc3ccc(C(=O)OC)cc3)Cc3ccc(Cl)cc3)c2)SC1=S
InChIKey: XSCNWDDJCOTNGB-CQCNUHHPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 957.57, ALogP 8.3, HBA 13, HBD 1, PSA 161.09, QED 0.04
Compound (SMILES): COc1ccc(S(=O)(=O)C[C@@H](C)CS)cc1
InChIKey: QGVCPEQAAKTMNX-VIFPVBQESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.38, ALogP 2.03, HBA 4, HBD 1, PSA 43.37, QED 0.82
Compound (SMILES): CCC(C)c1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: VAFXSZNDHFVLNK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.66, ALogP 5.88, HBA 5, HBD 3, PSA 104.01, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3OC)CC1)=CCC2
InChIKey: MXEYHCIDRRWILS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 392.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.69
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2
InChIKey: FUCWJKJZOHOLEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.3, ALogP 2.85, HBA 7, HBD 2, PSA 119.36, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CNc2ccc3ccn(-c4ccc(C(=N)N)cc4)c3c2)cc1
InChIKey: VNQKECPRYVZURH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 382.47, ALogP 3.81, HBA 4, HBD 5, PSA 116.7, QED 0.26
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3nn[nH]n3)c2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: NZOSZZWWOMARMH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 571.58, ALogP 3.04, HBA 12, HBD 2, PSA 179.88, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C2CC2)s1
InChIKey: OEZIRUDUAQYUQS-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 565.74, ALogP 5.6, HBA 5, HBD 4, PSA 127.42, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C2CC2)o1
InChIKey: RYILNFVKWBUBQJ-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 549.67, ALogP 5.13, HBA 5, HBD 4, PSA 140.56, QED 0.28
Compound (SMILES): CCS(=O)(=O)NCCCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: ZFISXVCGLSYRRJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 656.79, ALogP 4.54, HBA 11, HBD 2, PSA 171.59, QED 0.18
Compound (SMILES): COc1ccccc1N1CCN(CCCC2CCCc3ccsc32)CC1
InChIKey: LDTVGAHUVYKQFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 370.56, ALogP 4.78, HBA 4, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1C(c1cc(Br)c(O)c(Br)c1)c1ccc(Br)c(O)c1Br
InChIKey: UEWLSRJNAUUMPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 635.93, ALogP 7.03, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): COc1ccc(S(N)(=O)=O)cc1
InChIKey: MSFQEZBRFPAFEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 187.22, ALogP 0.34, HBA 3, HBD 1, PSA 69.39, QED 0.73
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(C(C)C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: LOITXWAIWLBDGR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 482.63, ALogP 5.49, HBA 5, HBD 3, PSA 104.01, QED 0.25
Compound (SMILES): O=C(c1ccc(O)cc1O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: HKDQDHNTRCZHQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 349.21, ALogP 2.05, HBA 9, HBD 2, PSA 186.95, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)=CCC2
InChIKey: CEYYNGCQKHKNRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.51, ALogP 5.65, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
InChIKey: AGYACKHGRRTDEN-VNJQJXRGSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of myosin light chain kinase isolated from chicken gizzard.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 625.73, ALogP -1.64, HBA 8, HBD 8, PSA 234.84, QED 0.1
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: DNIIBGYNGASUDE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 636.75, ALogP 2.75, HBA 12, HBD 2, PSA 171.17, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)C(=O)NO)C(=O)N[C@@H](C)c1ccccc1
InChIKey: IHNYAHCZDRILEC-AAEUAGOBSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of membrane type MT1-MMP (Matrix metalloprotease-14)catalytic domain
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 0.9, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CCCCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: LICJLIVFDQFASY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.43, ALogP 3.26, HBA 5, HBD 2, PSA 88.1, QED 0.3
Compound (SMILES): Cc1ccc(/C=C/c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: DAKTYJUJTJUDLB-BQYQJAHWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 439.36, ALogP 5.09, HBA 5, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(N)c5ccccc5nc34)cc2)n1
InChIKey: DJISHDONRUFUKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase by strand transfer method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 498.57, ALogP 4.43, HBA 7, HBD 3, PSA 139.96, QED 0.3
Compound (SMILES): CCCc1c(OCCCCOc2cccc(CCC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: DQINTDUSYVMMHS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 473.57, ALogP 6.7, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: DECIPOUIJURFOJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.31, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCC)cc2)cc1
InChIKey: SFQDUATXFZWGHZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.46, ALogP 2.4, HBA 8, HBD 0, PSA 105.2, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: QVCAKYMDCCPESN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase (DHFR) enzyme
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 329.49, ALogP 3.78, HBA 5, HBD 2, PSA 80, QED 0.71
Compound (SMILES): N=C(N)c1ccc(-n2ccc3ccc(NCc4cccc(C(=N)N)c4)cc32)cc1
InChIKey: NDVYPPXCMRMWBA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 382.47, ALogP 3.81, HBA 4, HBD 5, PSA 116.7, QED 0.26
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)ncn3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: AWEIIFPVOMBPBD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.55, ALogP 4.36, HBA 5, HBD 3, PSA 104.01, QED 0.32
Compound (SMILES): CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: XUCUUSDIHUJLCZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.37, ALogP 4.13, HBA 4, HBD 1, PSA 42.74, QED 0.62
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)ncnc1OCC#CCO
InChIKey: WITCSGJQNAEGBT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 484.53, ALogP 2.97, HBA 9, HBD 2, PSA 132.76, QED 0.44
Compound (SMILES): CN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: VPRYTWJJTHHMAL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 androstenedione
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 216.24, ALogP 0.53, HBA 3, HBD 1, PSA 63.4, QED 0.55
Compound (SMILES): C=CCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: YIWKQBAAMVQYSJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 androstenedione
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 242.28, ALogP 1.08, HBA 3, HBD 1, PSA 63.4, QED 0.49
Compound (SMILES): CC(C)(C)CN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: HAZPQUXRSMBWHH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 androstenedione
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 272.35, ALogP 1.94, HBA 3, HBD 1, PSA 63.4, QED 0.66
Compound (SMILES): N=C(N)c1ccc2c(ccn2CC(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: MPJKWNUPXPRDHL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 388.47, ALogP 3.05, HBA 4, HBD 2, PSA 92.18, QED 0.4
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SGNFTTRKPWKHRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 432.53, ALogP 5.74, HBA 3, HBD 0, PSA 15.71, QED 0.58
Compound (SMILES): CCCc1c(OCCCCOc2cccc(OC(C)(C)C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: CNAGWDCLNROSMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 503.6, ALogP 6.93, HBA 6, HBD 1, PSA 91.02, QED 0.2
Compound (SMILES): CCCc1c(OCCCOc2cccc(CCC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: ZGQPKUCHZRPIDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C1CCCCC1
InChIKey: ODDKZVGUSWSOTF-ORAXJMLRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was evaluated for its inhibitory activity against human neuropeptide Y1 receptor expressing SK-N-MC cells
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 1700.97
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: DIEZBIJUFVEMMV-DEMLLOIYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was evaluated for its inhibitory activity against human neuropeptide Y1 receptor expressing SK-N-MC cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1674.93
Compound (SMILES): CCCc1c(OCCOc2ccc(CCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: FOMOCBCBTUUCOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.52, ALogP 5.92, HBA 5, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CCCc1c(OCCCOc2ccc(CCCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YVXIYVAUZBEBGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 473.57, ALogP 6.7, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ncccn2)nc1OCC#CCO
InChIKey: SRQSESHDJDXUDV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 562.61, ALogP 3.43, HBA 11, HBD 2, PSA 158.54, QED 0.27
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: KZOKREKJZZEWAD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 622.73, ALogP 2.33, HBA 12, HBD 2, PSA 171.17, QED 0.25
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(Cc2ccc3c(c2)OCO3)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: AREIPMZPPUMZCQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 711.8, ALogP 4.52, HBA 13, HBD 2, PSA 177.16, QED 0.15
Compound (SMILES): N=C(N)c1cccc(CNc2ccc3ccn(-c4cccc(C(=N)N)c4)c3c2)c1
InChIKey: GFYDZCWESBPIFI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.47, ALogP 3.81, HBA 4, HBD 5, PSA 116.7, QED 0.26
Compound (SMILES): N=C(N)c1ccc(-n2ccc3ccc(NC(=O)c4cccc(C(=N)N)c4)cc32)cc1
InChIKey: KKHFYGCPCQZFRA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 396.45, ALogP 3.45, HBA 4, HBD 5, PSA 133.77, QED 0.26
Compound (SMILES): COc1cc(Br)c(O)c(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1OC
InChIKey: JPFKUHKRYXOWGK-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to rat striatal dopamine receptor D2
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 467.34, ALogP 3.71, HBA 5, HBD 2, PSA 71.03, QED 0.65