lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: DQZBYMUDSJTGLY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.45, ALogP 4.09, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: CJJCHMQYAVQPOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.98, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): O=C(O)c1nc2c(O)nc3c([N+](=O)[O-])cc(Cl)cc3n2n1
InChIKey: HSDNAXAPRAAMSE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the N-methyl-D-aspartate glutamate receptor 1 was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.62, ALogP 1.24, HBA 8, HBD 2, PSA 143.75, QED 0.53
Compound (SMILES): NCCCCc1ccccc1
InChIKey: AGNFWIZBEATIAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 149.24, ALogP 1.97, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGIGHGMPMUCLIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 425.53, ALogP 3.7, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: BTSCZNWXJQSJIE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for human cloned Alpha-2C adrenergic receptor
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 294.4, ALogP 3.4, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(C)(=O)=O)CC1
InChIKey: UATDVRSFFGFTAI-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.96, ALogP 2.15, HBA 6, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCCN1CCCCC1
InChIKey: RLSGBCUXLRMTPF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 326.82, ALogP 2.96, HBA 5, HBD 1, PSA 64.79, QED 0.49
Compound (SMILES): CCCN(C(=O)OCc1ccc(C(N)=O)cc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: OKAYRNKUARTJKT-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 620.82, ALogP 5.09, HBA 6, HBD 1, PSA 113.25, QED 0.27
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CNc1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: LFBWQMUZWRCTEN-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 524.13, ALogP 5.59, HBA 4, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: ZXIPGUHBRFTYRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.45, ALogP 4.14, HBA 4, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): CNCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: LCKBEOTXTNWYRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 280.37, ALogP 3.06, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: GFYMLRYNGZEAFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.32, ALogP 1.98, HBA 6, HBD 5, PSA 139.98, QED 0.45
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1Cc1ccc(Cl)cc1
InChIKey: XPNDGLZCLSCASE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 298.73, ALogP 3.62, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccccc2F)CC1
InChIKey: RYQFNVDIVFBVPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.53, ALogP 3.7, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): N#CS
InChIKey: ZMZDMBWJUHKJPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II expressed in Escherichia coli
Measurement: Ki = 1600000 nM (pChEMBL 2.799999952316284)
Descriptors: MW 59.09, ALogP 0.4, HBA 2, HBD 1, PSA 23.79, QED 0.32
Compound (SMILES): O=C(NCc1ccc(O)cc1O)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: XCUIQBHAIMNBMZ-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.32, ALogP 1.98, HBA 6, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): NCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: YRZFLXOYFQEHFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 266.34, ALogP 2.8, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): O=C(NCc1cc(O)cc(O)c1)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: KSKQSLOCLASKHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.32, ALogP 1.98, HBA 6, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): CCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: PPKMTIIIVKXXCU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.35, ALogP 1.81, HBA 4, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): O=C1C(O)=C(C(C#Cc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIKey: CDCIEEHSIOBPPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 460.44, ALogP 4.44, HBA 6, HBD 2, PSA 108.74, QED 0.55
Compound (SMILES): COc1cc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc(Br)c1O
InChIKey: BDYNHYZYQOGNHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 561.34, ALogP 5.03, HBA 8, HBD 3, PSA 138.2, QED 0.4
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)NC(=O)c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: LONMDOWNWFZEMN-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 299.92 nM (pChEMBL 6.519999980926514)
Descriptors: MW 538.11, ALogP 4.87, HBA 4, HBD 1, PSA 69.72, QED 0.44
Compound (SMILES): O=c1c2ccccc2sc2ccccc12
InChIKey: YRHRIQCWCFGUEQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 212.27, ALogP 3.41, HBA 2, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): O=C1C(O)=C(C(CCc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIKey: HBNRXXODWCRBLL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 464.47, ALogP 5.02, HBA 6, HBD 2, PSA 108.74, QED 0.55
Compound (SMILES): CCN(C(=O)OC(C)(C)C)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: KQUMJWICVOFFEQ-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.75, ALogP 5.2, HBA 5, HBD 0, PSA 70.16, QED 0.42
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(C(F)(F)F)ccc3n2n1
InChIKey: LKDLBWMHZDTSMM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the N-methyl-D-aspartate glutamate receptor 1 was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 298.18, ALogP 1.7, HBA 6, HBD 2, PSA 100.61, QED 0.71
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(Cl)cc(Cl)c3n2n1
InChIKey: SKJLGBMEFJPECL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the N-methyl-D-aspartate glutamate receptor 1 was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 299.07, ALogP 1.99, HBA 6, HBD 2, PSA 100.61, QED 0.71
Compound (SMILES): CN(C)CCCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: CQJJYGDKIDMYJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 322.45, ALogP 4.18, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: KBSWOGHNRPKEDN-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.78, ALogP 5.77, HBA 5, HBD 0, PSA 70.16, QED 0.24
Compound (SMILES): CCCCCCN1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: DDCWENFMFNOHTP-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards Beta-1 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.72, ALogP 4.1, HBA 7, HBD 3, PSA 131.94, QED 0.18
Compound (SMILES): CS(=O)(=O)CCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: IFKGAQNQXXYYPB-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 569.51, ALogP 4.74, HBA 5, HBD 3, PSA 129.64, QED 0.36
Compound (SMILES): O=C(O)c1nc2c(O)nc3ccc(Cl)cc3n2n1
InChIKey: PSJIEMUHDJTZSH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the N-methyl-D-aspartate glutamate receptor 1 was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 264.63, ALogP 1.33, HBA 6, HBD 2, PSA 100.61, QED 0.69
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CCc3ccccc32)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: SBUYTYYLJBFBPS-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 523.14, ALogP 6.11, HBA 3, HBD 0, PSA 40.62, QED 0.36
Compound (SMILES): O=c1oc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: OECKGJSCWWREFA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.24, ALogP 3.07, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3c(F)c(F)ccc23)CC1
InChIKey: JBFPRZFBWYBGPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.49, ALogP 4.34, HBA 3, HBD 2, PSA 71.35, QED 0.62
Compound (SMILES): COc1ccc(Br)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: VGTVMULINBNZTO-CPJSRVTESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 579.51, ALogP 3.6, HBA 6, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): COC(=O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)OC)[nH]c2ccccc12
InChIKey: ZMWAFESFFVDUCV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 468.6, ALogP 5.66, HBA 6, HBD 2, PSA 84.18, QED 0.24
Compound (SMILES): CN(C)CCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: SWGWJQBPCJEQJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 308.43, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3ccc(Cl)cc3n2n1
InChIKey: BYSUTBXNUZIDGV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 292.68, ALogP 1.81, HBA 7, HBD 1, PSA 89.61, QED 0.72
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: DXAANXIRAMZBPL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the N-methyl-D-aspartate glutamate receptor 1 was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 292.68, ALogP 1.81, HBA 7, HBD 1, PSA 89.61, QED 0.72
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc([N+](=O)[O-])ccc3n2n1
InChIKey: NOBRJJXSWNMCKP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the N-methyl-D-aspartate glutamate receptor 1 was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 275.18, ALogP 0.59, HBA 8, HBD 2, PSA 143.75, QED 0.51
Compound (SMILES): CC(C)N(CC1CC2c3ccccc3Cc3ccccc3N2O1)C(C)C
InChIKey: HXBMOXWVYIRYHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 350.51, ALogP 4.96, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CS(=O)(=O)CCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: GRKQLMXUWWDASB-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 583.53, ALogP 5.13, HBA 5, HBD 3, PSA 129.64, QED 0.3
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCC(=O)O)ccc43)cnc2n1
InChIKey: UYSWAPIEBMHQDF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range: 25-30
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 455.48, ALogP 3.26, HBA 9, HBD 3, PSA 153.37, QED 0.39
Compound (SMILES): CN(C)CCCCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: RUNAWWHMBJYHQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.48, ALogP 4.57, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CCN(CC)CC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: UOSUONQDJGNZCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 322.45, ALogP 4.18, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Clc1cccc(N2CCN(CC3CC4c5ccccc5Cc5ccccc5N4O3)CC2)c1
InChIKey: OZETYYSIKGRYTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.99, ALogP 5.32, HBA 4, HBD 0, PSA 18.95, QED 0.54
Compound (SMILES): c1ccc(N2CCN(CC3CC4c5ccccc5Cc5ccccc5N4O3)CC2)cc1
InChIKey: PZVJEHWECRAJMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.55, ALogP 4.66, HBA 4, HBD 0, PSA 18.95, QED 0.62
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: HNPFPERDNWXAGS-NFVOFSAMSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in Swiss mouse 3T3 cells assessed as [3H]-IP accumulation by scintillation counting
Measurement: EC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 390.52, ALogP 3.32, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(O)ccc43)cnc2n1
InChIKey: XMDYYIQNDSEQJW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range: 23-30
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 383.42, ALogP 3.11, HBA 8, HBD 3, PSA 127.07, QED 0.48
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3cccc(Cl)c3)nc(N)c12
InChIKey: AUONECWBDHODLJ-HNNXBMFYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccc(Cl)cc3)nc(N)c12
InChIKey: BPQQIMGQALKHSC-HNNXBMFYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: GGXICVAJURFBLW-CEYXHVGTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.6, ALogP 4.19, HBA 5, HBD 3, PSA 86.99, QED 0.25
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(N)ccc3n2n1
InChIKey: NOQPGSWCMNQGRA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the N-methyl-D-aspartate glutamate receptor 1 was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.25, ALogP 0.74, HBA 8, HBD 2, PSA 115.63, QED 0.52
Compound (SMILES): c1ccc2c(c1)CN(CC1CC3c4ccccc4Cc4ccccc4N3O1)C2
InChIKey: XKZZKFWMYWZWDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 4.86, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): CN1CCN(CC2CC3c4ccccc4Cc4ccccc4N3O2)CC1
InChIKey: BELFTABQPVPWDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.48, ALogP 3.09, HBA 4, HBD 0, PSA 18.95, QED 0.83
Compound (SMILES): O=c1c(C(c2ccc3ccccc3c2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: GYWHSOLTDQSFAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 494.46, ALogP 5.06, HBA 8, HBD 4, PSA 141.34, QED 0.27
Compound (SMILES): O=c1c(C(c2ccccn2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: GTEGCGXJONRRST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 445.38, ALogP 3.3, HBA 9, HBD 4, PSA 154.23, QED 0.33
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccccc3Cl)nc(N)c12
InChIKey: LMMWKBUULPTEDR-HNNXBMFYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)NN)c(F)c1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: FOXDLYNAIDWKIH-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin was determined in vitro.
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 511.62, ALogP 3.06, HBA 5, HBD 4, PSA 128.38, QED 0.16
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)NN)cc2F)C(=O)N(C)C2CCCC2)cc1
InChIKey: GDPVUDUCCFYPLP-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin was determined in vitro.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.64, ALogP 2.86, HBA 5, HBD 4, PSA 128.38, QED 0.17
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(Cl)c(Cl)cc3n2n1
InChIKey: RQNWUNKZHIRDDB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the N-methyl-D-aspartate glutamate receptor 1 was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 327.13, ALogP 2.47, HBA 7, HBD 1, PSA 89.61, QED 0.73
Compound (SMILES): O=C(O)c1nc2c(O)nc3ccccc3n2n1
InChIKey: LVSGNONSJATCHN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the N-methyl-D-aspartate glutamate receptor 1 was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 230.18, ALogP 0.68, HBA 6, HBD 2, PSA 100.61, QED 0.64
Compound (SMILES): CSCCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: NINDZASVWFCXLL-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 551.54, ALogP 6.45, HBA 4, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(=O)O)ccc43)cnc2n1
InChIKey: ORMJWSHZQMNLEH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range: 8.9-11
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 469.51, ALogP 3.65, HBA 9, HBD 3, PSA 153.37, QED 0.34
Compound (SMILES): O=c1c(C(c2cccnc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: VPZSZSLEYIXZRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.38, ALogP 3.3, HBA 9, HBD 4, PSA 154.23, QED 0.33
Compound (SMILES): Cc1c(F)c(Oc2cccc(CCC(=O)N(C)C)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: QFZAVAQYVKWCMB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.48, ALogP 4.56, HBA 5, HBD 2, PSA 101.53, QED 0.38
Compound (SMILES): CCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: JBHLYIVFFLNISJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.91, ALogP 4.41, HBA 4, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: SXHAPWQPTVAVFJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the N-methyl-D-aspartate glutamate receptor 1 was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 264.63, ALogP 1.33, HBA 6, HBD 2, PSA 100.61, QED 0.69
Compound (SMILES): CCOC(=O)C(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O
InChIKey: FNWQCORNSZFAMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 432.38, ALogP 2.95, HBA 8, HBD 2, PSA 135.04, QED 0.7
Compound (SMILES): CCCN(C(=O)OCc1ccccc1C)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: PXJAMMLQVVLTIL-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 591.82, ALogP 6.3, HBA 5, HBD 0, PSA 70.16, QED 0.23
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1ccccn1
InChIKey: VQQMWAPCKOMOKF-OVCLIPMQSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 3192 nM (pChEMBL 5.5)
Descriptors: MW 292.14, ALogP 3, HBA 4, HBD 2, PSA 57.51, QED 0.68
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3ccccc3n2n1
InChIKey: PTTFPEJFOCLEGM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the N-methyl-D-aspartate glutamate receptor 1 was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 258.24, ALogP 1.16, HBA 7, HBD 1, PSA 89.61, QED 0.69
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCC(=O)O)ccc43)cnc2n1
InChIKey: GGUGVSSBODWDCP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range: 12-24
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.45, ALogP 2.87, HBA 9, HBD 3, PSA 153.37, QED 0.42
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1F)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: DAUJKEUFSFEEBX-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin was determined in vitro.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 511.62, ALogP 3.06, HBA 5, HBD 4, PSA 128.38, QED 0.16
Compound (SMILES): CC(=O)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: DNDCRYHXKLENOD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.38, ALogP 4.74, HBA 5, HBD 2, PSA 98.29, QED 0.36
Compound (SMILES): C[S+]([O-])CCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: ULYHJYGNJKWWDI-RVOXPHBASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.48, ALogP 4.69, HBA 4, HBD 3, PSA 118.56, QED 0.38
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QZURMXFXKAPVRT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 460.43, ALogP 2.94, HBA 6, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): CCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SAPDQYDQLOKLPL-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 565.74, ALogP 4.57, HBA 6, HBD 3, PSA 114.87, QED 0.23
Compound (SMILES): CCCCCCCCN1C(=O)CN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SJGUISZVACDXEL-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards Beta-1 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 607.78, ALogP 4.88, HBA 7, HBD 3, PSA 131.94, QED 0.15
Compound (SMILES): CCCCCCN1C(=O)CN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: OGVAHHQQCDBLHT-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards Beta-1 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 579.72, ALogP 4.1, HBA 7, HBD 3, PSA 131.94, QED 0.18
Compound (SMILES): CCCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: NESOUKIOVGKPKU-SSEXGKCCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 577.79, ALogP 5.99, HBA 5, HBD 0, PSA 70.16, QED 0.25
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)C(C)C)c2)c1F
InChIKey: CTRBSTPNCDMFJG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.44, ALogP 5.38, HBA 5, HBD 2, PSA 98.29, QED 0.3
Compound (SMILES): Cc1c(F)c(Oc2cccc(CCC(N)=O)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: HDGJICRXUVINBI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.42, ALogP 3.95, HBA 5, HBD 3, PSA 124.31, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(C(C2=C(O)C(=O)c3ccccc3C2=O)C2=C(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: GFNCQVWVIZVJSI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 493.47, ALogP 4.51, HBA 7, HBD 3, PSA 137.84, QED 0.49
Compound (SMILES): O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21
InChIKey: XVXFSXSVMDEIAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 505.31, ALogP 5.86, HBA 6, HBD 2, PSA 108.74, QED 0.46
Compound (SMILES): CS(=O)(=O)CCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: RIEZNKPULWYALL-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 555.48, ALogP 4.35, HBA 5, HBD 3, PSA 129.64, QED 0.4
Compound (SMILES): CCCCCCCCn1c(C)cn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: VHJGCEWLQCWKEL-YTTGMZPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards Beta-1 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 605.8, ALogP 5.37, HBA 8, HBD 3, PSA 118.25, QED 0.14
Compound (SMILES): CCCCCCn1c(C)cn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: QCMDZLZPXIFUSR-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards Beta-1 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 577.75, ALogP 4.59, HBA 8, HBD 3, PSA 118.25, QED 0.18
Compound (SMILES): CCCCCCCCn1ccn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: WCCRCCQLQWUJKA-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 591.78, ALogP 5.06, HBA 8, HBD 3, PSA 118.25, QED 0.15
Compound (SMILES): O=C1N(CCCC(F)(F)C(F)(F)F)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: VLYNHVNIQQTBRB-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 641.66, ALogP 4.97, HBA 6, HBD 3, PSA 114.87, QED 0.17
Compound (SMILES): Cc1c(F)c(Oc2cccc(Cl)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: CZGARVRAKIAIFU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.79, ALogP 5.19, HBA 4, HBD 2, PSA 81.22, QED 0.46
Compound (SMILES): O=c1cc(C2N=NN=N2)oc2cc(OCCCN3CCC(=C(c4ccccc4)c4ccccc4)CC3)ccc12
InChIKey: IYLCVMQPTBXUOZ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Dissociation constant was determined against Cysteinyl leukotriene D4 receptor of guinea pig lung membranes using radioligand binding assays.
Measurement: Kd = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 519.61, ALogP 6.99, HBA 8, HBD 0, PSA 92.12, QED 0.23
Compound (SMILES): COc1cc2nccc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: VYPGLYMWNDRFGZ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.41, ALogP 4.02, HBA 7, HBD 1, PSA 71.07, QED 0.67
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: JTVWJXUGGJTGDA-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.79, ALogP 5.63, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): Cc1c(F)c(Oc2cccc(Nc3ccccc3)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: IXHICQQVOWCMCZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 446.46, ALogP 6.28, HBA 5, HBD 3, PSA 93.25, QED 0.23
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: PKZCZJOXJSYLGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 413.3, ALogP 2.21, HBA 9, HBD 4, PSA 197.83, QED 0.34
Compound (SMILES): COc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: RNCVPFCGSMNPPO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 371.39, ALogP 3.42, HBA 8, HBD 1, PSA 83.96, QED 0.68
Compound (SMILES): COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCCCC1
InChIKey: CNMXFQDKFAKOJM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed Rat2 fibroblast cell proliferation in anchorage independent assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 506.6, ALogP 5.14, HBA 9, HBD 1, PSA 98.1, QED 0.35
Compound (SMILES): Oc1noc2c1CCNC2
InChIKey: ZXRVKCBLGJOCEE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 140.14, ALogP 0.03, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): COc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: PPNMPEHEXLGGID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.39, ALogP 3.88, HBA 7, HBD 1, PSA 85.63, QED 0.71
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCc5ccc(C(=O)O)cc5)ccc43)cnc2n1
InChIKey: GMQTWPBHDPZEKG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range: 18-27
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 517.55, ALogP 4.68, HBA 9, HBD 3, PSA 153.37, QED 0.29
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(C(=N)NN)cc3F)C(=O)N(C)C3CCCC3)ccc2c1
InChIKey: BSIWRNJURNSESA-VWLOTQADSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin was determined in vitro.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 541.65, ALogP 3.07, HBA 6, HBD 4, PSA 137.61, QED 0.14
Compound (SMILES): COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCC(O)CC1
InChIKey: ARZLKQIQKFZEHL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src transformed Rat2 fibroblast cell proliferation in anchorage independent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.6, ALogP 4.11, HBA 10, HBD 2, PSA 118.33, QED 0.36
Compound (SMILES): NC1=NC(CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: RPCHETUIUZUTRF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.42, ALogP 3.06, HBA 7, HBD 4, PSA 159.06, QED 0.32
Compound (SMILES): COc1cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)c(O)c(C(=N)N)c1
InChIKey: DVCJENRAUPKDNO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.45, ALogP 3.95, HBA 7, HBD 3, PSA 130.99, QED 0.35
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cccc(C(=N)N)c2O)c1F
InChIKey: FIOMLSVBCKMWIA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.42, ALogP 3.94, HBA 6, HBD 3, PSA 121.76, QED 0.39
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1N1OC(CN3CCCC3)CC21
InChIKey: SHNQYDFOONPSKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 320.44, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2cc(C(=O)O)cc(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: CLSSHVGPNXYUIX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.43, ALogP 3.35, HBA 6, HBD 3, PSA 138.83, QED 0.39
Compound (SMILES): N=C(N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: IYERDLCMUABISR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 407.39, ALogP 2.64, HBA 7, HBD 6, PSA 188.62, QED 0.25