lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: XDEWIXHOHKDTAW-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.47, ALogP 2.37, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCCCCCC(=O)O)c(C(C)(C)C)c1
InChIKey: FUIVCPQSDZZBJR-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of TNF-alpha inducible Vascular cell adhesion molecule-1 expression.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 673.04, ALogP 11.53, HBA 6, HBD 2, PSA 83.83, QED 0.08
Compound (SMILES): Fc1ccc(-c2[nH]c(CCc3ccccc3)nc2-c2ccncc2)cc1
InChIKey: KZLCRRAGBNSUBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.4, ALogP 5.06, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)OC)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: FWIQPIOSUVGMRY-HJCGNFHPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity measured against rat squalene synthase(SQS) enzyme
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 552.53, ALogP -0.21, HBA 11, HBD 5, PSA 206.35, QED 0.18
Compound (SMILES): CCCC(NC(=O)C1[C@H]2CCC(=O)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: DYAKPYOYBFHZSG-RFWMPLBASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 639.75, ALogP 0.31, HBA 9, HBD 4, PSA 196.63, QED 0.21
Compound (SMILES): CCCC(NC(=O)C1[C@H]2CCC(=O)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1
InChIKey: WZPZYFJBLRHVOA-LZTKJBBBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 675.79, ALogP 1.67, HBA 9, HBD 4, PSA 196.63, QED 0.22
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CO)c(C(C)(C)C)c1
InChIKey: PMKVBRIDCNRDHK-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: Inhibition of TNF-alpha inducible Vascular cell adhesion molecule-1 expression.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 574.89, ALogP 9.1, HBA 6, HBD 2, PSA 66.76, QED 0.16
Compound (SMILES): CN1CCN(CCCOc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)cc2)CC1
InChIKey: ZVGNEAQCBGKTTQ-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 455.56, ALogP 2.63, HBA 6, HBD 2, PSA 91.34, QED 0.5
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCN2CCCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: SLZPSLYPHRPPCC-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 426.51, ALogP 3.47, HBA 5, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3F)CC1)CC2
InChIKey: UICAAFBEFWZYOJ-WFCPMTAMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 445.58, ALogP 4.88, HBA 3, HBD 1, PSA 56.13, QED 0.65
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCN1CCc2ccccc2C1)CCC3
InChIKey: QEGJKPGHYKWFRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Ability to displace the radioligand [3H]5-carboxyamidotryptamine ([3H]5-CT) from human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 346.47, ALogP 4.05, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCc2sccc2C1)CCC3
InChIKey: PSWCYJDXBLJOMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Ability to displace the radioligand [3H]5-carboxyamidotryptamine ([3H]5-CT) from human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 366.53, ALogP 4.5, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCc2[nH]cnc2C1)CCC3
InChIKey: AECKIVMAUDSDRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Ability to displace the radioligand [3H]5-carboxyamidotryptamine ([3H]5-CT) from human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 350.47, ALogP 3.16, HBA 3, HBD 2, PSA 61.02, QED 0.81
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: HURPVXRLYUYEPQ-FDYHWXHSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 592.66, ALogP -3.93, HBA 10, HBD 9, PSA 284.5, QED 0.06
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(Br)ccc2n2cncc12
InChIKey: ONEPHNDYFWWMNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 387.67, ALogP 5.35, HBA 4, HBD 1, PSA 42.22, QED 0.5
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2c(N)cccc2n2cncc12
InChIKey: MJYBGJVBUCRHNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Evaluated for inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 323.79, ALogP 4.17, HBA 5, HBD 2, PSA 68.24, QED 0.54
Compound (SMILES): CCNc1cccc2c1nc(Nc1c(C)cccc1Cl)c1cncn12
InChIKey: QRQHDXRYNGLCBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Evaluated for inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.84, ALogP 5.02, HBA 5, HBD 2, PSA 54.25, QED 0.54
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(C(N)=O)ccc2n2cncc12
InChIKey: GXAFJIDQFLYLDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.8, ALogP 3.69, HBA 5, HBD 2, PSA 85.31, QED 0.59
Compound (SMILES): CCc1cc(NCc2cc3c(cc2OC)CCC3)c(O)nc1C
InChIKey: MMHIUSFCQUDMTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.41, ALogP 3.77, HBA 4, HBD 2, PSA 54.38, QED 0.88
Compound (SMILES): CCCCCCCCOc1ccc2[nH]c3cnc(C(=O)OCC)c(CC)c3c2c1
InChIKey: IOHRVXCBCFUKHA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for GABA-A alpha-5-beta-3-gamma-2 receptor expressed in L (tk-) cells
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.53, ALogP 6.19, HBA 4, HBD 1, PSA 64.21, QED 0.31
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3cccc4ccccc34)nc2-c2ccncc2)cc1
InChIKey: MDQQAIUZIATVCK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.41, ALogP 6.1, HBA 2, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(Br)o3)nc2-c2ccncc2)cc1
InChIKey: RYBDMKKIZXATSX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 190.11 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.21, ALogP 5.3, HBA 3, HBD 1, PSA 54.71, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1
InChIKey: XIWRCSVXKPGGAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of kinase tracer 199 binding to mouse inactive p38alpha (2 to 349 residues) expressed in Escherichia coli by microscale thermophoresis assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 368.87, ALogP 5.47, HBA 3, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]cc2nc3cc(OC)c(OC)cc3c-2c1CC
InChIKey: AUZCXFQYQQUAFH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.37, ALogP 3.42, HBA 5, HBD 1, PSA 73.44, QED 0.73
Compound (SMILES): CN1C(=O)C2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32
InChIKey: BETVPTZOBIULKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Ability to displace the radioligand [3H]5-carboxyamidotryptamine ([3H]5-CT) from human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 380.56, ALogP 4.53, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CSc1nc(O)cc(C(C)c2c(F)cccc2F)n1
InChIKey: JWDXPGJOYVEABS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 recombinant reverse transcriptase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.31, ALogP 3.33, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc2c1nc(Nc1c(C)cccc1Cl)c1cncn12
InChIKey: JSHKMYZBAPNJGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Evaluated for inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.82, ALogP 4.55, HBA 5, HBD 2, PSA 71.32, QED 0.56
Compound (SMILES): CCc1cc(CCc2cc(CC)c(C)nc2OC)c(O)nc1C
InChIKey: AFXWBBROMDHMPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 314.43, ALogP 3.72, HBA 4, HBD 1, PSA 55.24, QED 0.88
Compound (SMILES): CCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: AIWIIFQDNNXGPT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.51, ALogP 3.58, HBA 4, HBD 3, PSA 116.71, QED 0.4
Compound (SMILES): CCc1cc(CNc2cc(CC)c(C)nc2O)c(O)nc1C
InChIKey: RJIANGMHHUPYLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 301.39, ALogP 3.24, HBA 5, HBD 3, PSA 78.27, QED 0.79
Compound (SMILES): CC1(C)SSCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H]1C(N)=O
InChIKey: PIYMZSDMOHRSGP-SPHQYWNNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 846.01, ALogP -1.67, HBA 11, HBD 10, PSA 326.39, QED 0.06
Compound (SMILES): CO[n+]1c(Nc2c(C)cccc2Cl)c2cncn2c2ccccc21
InChIKey: RXKBSHCWCXTANE-UHFFFAOYSA-O
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Evaluated for inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 339.81, ALogP 3.54, HBA 4, HBD 1, PSA 42.44, QED 0.58
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1
InChIKey: ARHIHDVVUHVQCP-YVMONPNESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 221.24, ALogP 1.72, HBA 4, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(O)cc2)S1
InChIKey: NKOHRVBBQISBSB-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 223.25, ALogP 1.29, HBA 4, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCC(C)Sc1nc(O)cc(Cc2c(F)cccc2F)n1
InChIKey: JZEXVASPUCGEGB-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.37, ALogP 3.94, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): CC(C)Sc1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
InChIKey: JSZPCWCYYSOCKA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 296.34, ALogP 3.14, HBA 3, HBD 1, PSA 45.75, QED 0.7
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: FWIJKWMXNHRSRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 306.8, ALogP 4.02, HBA 3, HBD 2, PSA 58.95, QED 0.88
Compound (SMILES): Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-UPHRSURJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CC(c1cc(O)nc(SC2CCCCC2)n1)c1cccc2ccccc12
InChIKey: WUTDUYRUVOILRH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 recombinant reverse transcriptase.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 364.51, ALogP 5.91, HBA 4, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc(Nc1c(C)cccc1Cl)c1cncn12
InChIKey: SJTZRBVECURMON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 365.82, ALogP 4.55, HBA 5, HBD 2, PSA 71.32, QED 0.56
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(N)ccc2n2cncc12
InChIKey: VOWKXPVQYBNEJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 323.79, ALogP 4.17, HBA 5, HBD 2, PSA 68.24, QED 0.54
Compound (SMILES): CCc1cc(CCc2cc(CC)c(C)nc2O)c(O)nc1C
InChIKey: ASMWSNGCDNYHLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.4, ALogP 3.41, HBA 4, HBD 2, PSA 66.24, QED 0.89
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(Cl)c5c4)C3=O)cc2c1
InChIKey: OVNAHQFKHOJAIQ-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro evaluation of inhibitory activity against Coagulation factor X in prothrombinase complex
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 495.99, ALogP 4.13, HBA 5, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2c1
InChIKey: BKODMNIABFWKMF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 467.55, ALogP 1.79, HBA 6, HBD 4, PSA 151.6, QED 0.24
Compound (SMILES): CCc1cc(NCc2ccccc2)c(O)nc1C
InChIKey: HEQCOEDABQUKBA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 242.32, ALogP 3.27, HBA 3, HBD 2, PSA 45.15, QED 0.86
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: VRUKGUBMRBLJJW-TWGQIWQCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 40830 nM (pChEMBL 4.389999866485596)
Descriptors: MW 235.26, ALogP 2.02, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): CC(C)(C)NCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: OXODAKHTGLLQML-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.53, ALogP 3.77, HBA 5, HBD 3, PSA 96.89, QED 0.47
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: CDHVLQSLOGCKJZ-QWAKEFERSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 444.53, ALogP 2.74, HBA 6, HBD 4, PSA 117.12, QED 0.42
Compound (SMILES): CCc1cc(CCc2nc3ccccc3o2)c(O)nc1C
InChIKey: MHUVLRNBDLFMHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 282.34, ALogP 3.58, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IACNLTVRZIHFQK-XIRDDKMYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 532.56, ALogP -2.26, HBA 7, HBD 9, PSA 268.11, QED 0.07
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc5nc(N)ccc5c4)C3=O)cc2c1
InChIKey: QTMHKYIZBVUMKD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro evaluation of inhibitory activity against Coagulation factor X in prothrombinase complex
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 476.56, ALogP 3.06, HBA 6, HBD 2, PSA 114.62, QED 0.44
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(O)c5c4)C3=O)cc2c1
InChIKey: GRZHOJRWTBYXAL-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro evaluation of inhibitory activity against Coagulation factor X in prothrombinase complex
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 477.54, ALogP 3.18, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): N#CC(C#N)=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIKey: POJAQDYLPYBBPG-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with Trypanosoma cruzi Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 363.25, ALogP 3.24, HBA 8, HBD 0, PSA 177, QED 0.39
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: LDJWHJQMWPYZLV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1
InChIKey: OQBGESKCQRRAQW-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro evaluation of inhibitory activity against Coagulation factor X in prothrombinase complex
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.53, ALogP 1.66, HBA 6, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: TZVBFXSRCCPHBA-UYFSSDKWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against porcine renin
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 793.97, ALogP 4.03, HBA 8, HBD 6, PSA 204.82, QED 0.06
Compound (SMILES): Clc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: BEUJQOCLEVYLAY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 423.9, ALogP 7.25, HBA 3, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GQJARERQOLLEGX-UYSZQTILSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 769.85, ALogP 1.91, HBA 9, HBD 5, PSA 216.86, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC[C@H](F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ALPUQHJLNNLOIY-AONPDKIXSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 751.86, ALogP 1.61, HBA 9, HBD 5, PSA 216.86, QED 0.15
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCN)cc1)C(=O)O
InChIKey: RGSDGEAMXHPJSB-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.46, ALogP 1.13, HBA 5, HBD 3, PSA 118.72, QED 0.48
Compound (SMILES): COc1cccc2c1nc(Nc1c(C)cccc1Cl)c1cncn12
InChIKey: QTRDKJFLSGZSRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Evaluated for inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.8, ALogP 4.6, HBA 5, HBD 1, PSA 51.45, QED 0.59
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2c(O)c(O)ccc2n2cncc12
InChIKey: BPRCXTXWLHCTQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Evaluated for inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.77, ALogP 4, HBA 6, HBD 3, PSA 82.68, QED 0.48
Compound (SMILES): Nc1cc2ccnc(N)c2cc1CN1CC[C@H](NS(=O)(=O)c2cc3ncccc3s2)C1=O
InChIKey: UORSJJNIHCUTDL-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.56, ALogP 2.09, HBA 8, HBD 3, PSA 144.3, QED 0.38
Compound (SMILES): CCc1cc(NCc2cc(C)c(C)cc2OC)c(O)nc1C
InChIKey: KKAIXITUVPCYNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.4, ALogP 3.9, HBA 4, HBD 2, PSA 54.38, QED 0.88
Compound (SMILES): C(=C/Cn1c(-c2ccc(OCCCN3CCOCC3)cc2)nc2ccccc21)\Cn1c(-c2ccc(OCCCN3CCOCC3)cc2)nc2ccccc21
InChIKey: CQTGVKLTMSDNTL-AATRIKPKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned Dopamine D3 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki > 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 726.92, ALogP 7.18, HBA 10, HBD 0, PSA 79.04, QED 0.08
Compound (SMILES): C(=C/Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc21)\Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc21
InChIKey: APMOACCZLSVUQN-MDZDMXLPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned Dopamine D3 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 694.92, ALogP 8.71, HBA 8, HBD 0, PSA 60.58, QED 0.07
Compound (SMILES): Clc1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)cc1
InChIKey: BMPOKXVXNLPKTD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.98, ALogP 5.47, HBA 4, HBD 1, PSA 44.39, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)N[C@H](C)c1nnco1
InChIKey: YCEDBQCUBGEPPW-KGLIPLIRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 396.49, ALogP 2.78, HBA 7, HBD 2, PSA 123.42, QED 0.55
Compound (SMILES): O=C(Nc1cc2c3ccccc3ccc2c2ccccc12)C(Cl)Cl
InChIKey: KCCCYHFOLZSYRQ-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with Trypanosoma cruzi Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.24, ALogP 5.89, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)NCc1ccccn1
InChIKey: KXUMIFPZXGNNFO-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 391.51, ALogP 3.23, HBA 5, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12
InChIKey: UAWLTQJFZUYROA-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with Trypanosoma cruzi Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 273.29, ALogP 5.05, HBA 2, HBD 0, PSA 43.14, QED 0.28
Compound (SMILES): c1cnc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)nc1
InChIKey: HKDCDBFKNRMFSY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.51, ALogP 3.61, HBA 6, HBD 1, PSA 70.17, QED 0.47
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc5c(N)nccc5cc4N)C3=O)cc2c1
InChIKey: NKKBRPCGZZKXSN-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro evaluation of inhibitory activity against Coagulation factor X in prothrombinase complex
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.57, ALogP 2.64, HBA 7, HBD 3, PSA 140.64, QED 0.35
Compound (SMILES): CC1CNC[C@H](O)C1O
InChIKey: WPRCMXASRHJGNG-XRVVJQKQSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 131.17, ALogP -1.05, HBA 3, HBD 3, PSA 52.49, QED 0.39
Compound (SMILES): CC1CC(N)[C@@H](O)[C@H](O)C1O
InChIKey: SRXWNPSUBPQINT-CSFZXIAZSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 161.2, ALogP -1.56, HBA 4, HBD 4, PSA 86.71, QED 0.35
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: KZBKLNYTAXMALT-ZYADHFCISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 740.9, ALogP 4.05, HBA 8, HBD 6, PSA 193.74, QED 0.06
Compound (SMILES): CC1C(N)C(O)[C@H](O)C1O
InChIKey: PTEOOBZJCIANPX-SQHQMROCSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 147.17, ALogP -1.95, HBA 4, HBD 4, PSA 86.71, QED 0.32
Compound (SMILES): Clc1ccc(-c2nc(-c3cccc(Oc4ccccc4)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: KWBJZWKTXONOQI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.9, ALogP 7.25, HBA 3, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3Oc3ccccc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: COXXCKLSWHHFDS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 423.9, ALogP 7.25, HBA 3, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): Clc1ccc(-c2nc(-c3cccc(-c4ccccc4)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QXROCLPRKWUYBA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.9, ALogP 7.13, HBA 2, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12
InChIKey: NVKDOURNRJCKJE-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 453.55, ALogP 2.51, HBA 7, HBD 2, PSA 118.28, QED 0.48
Compound (SMILES): Nc1cc2c3ccccc3ccc2c2ccccc12
InChIKey: KIVUHCNVDWYUNP-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with Trypanosoma cruzi Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 243.31, ALogP 4.73, HBA 1, HBD 1, PSA 26.02, QED 0.35
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2[N+](=O)[O-])cc1
InChIKey: OAWYKQYRSAABEU-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with Trypanosoma cruzi Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.43, ALogP 6.9, HBA 2, HBD 0, PSA 43.14, QED 0.29
Compound (SMILES): Oc1[nH]c2ccccc2c1/N=N/c1ccccc1
InChIKey: QCBAMHXJXBGAQB-WUKNDPDISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Evaluated for inhibition of human cyclin dependent kinase 2 (CDK2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 4.29, HBA 3, HBD 2, PSA 60.74, QED 0.64
Compound (SMILES): Oc1[nH]c2ccc(Br)cc2c1/N=N/c1ccccc1
InChIKey: WNAPOYIRDCLIRL-ISLYRVAYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Evaluated for inhibition of human cyclin dependent kinase 2 (CDK2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.16, ALogP 5.05, HBA 3, HBD 2, PSA 60.74, QED 0.64
Compound (SMILES): c1ccc(COc2cc3c4ccccc4nc-3c[nH]2)cc1
InChIKey: FUULVCWWUPGUMY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 274.32, ALogP 4.25, HBA 2, HBD 1, PSA 37.91, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)NCc1ccncc1
InChIKey: OAFWAONJPRHKGK-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 391.51, ALogP 3.23, HBA 5, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): CNC1Cc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: XBEPZFYXDLYZOH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 287.79, ALogP 3.71, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)nc1
InChIKey: ZUXITOJFACOGFP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.53, ALogP 4.22, HBA 5, HBD 1, PSA 57.28, QED 0.46
Compound (SMILES): CCCSc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: YEBWFZBYQOGEEH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards cloned human Dopamine D3 receptor in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 486.69, ALogP 6.32, HBA 5, HBD 1, PSA 44.39, QED 0.21
Compound (SMILES): O=Cc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1ccccc1
InChIKey: HNPUHUYRWKEFCY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 334.39, ALogP 4.49, HBA 3, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): Fc1ccc(-n2nc(CNCc3ccccc3)c3c2C(Cc2cccc4ccccc24)CCC3)cc1
InChIKey: MFAKRRVZEGWVLN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 475.61, ALogP 7.12, HBA 3, HBD 1, PSA 29.85, QED 0.27
Compound (SMILES): CC(C)(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: VTYJGRZRRYNPAL-VQJPNMBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 793.97, ALogP 4.03, HBA 8, HBD 6, PSA 204.82, QED 0.07
Compound (SMILES): CC1C(NCc2ccccc2)C(O)[C@H](O)C1O
InChIKey: YZCOUWUUEXAXAH-CUBOASBISA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 237.3, ALogP -0.12, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): C=CCOC1OC(CO)C(O)C(O)[C@H]1OC1SC(C)C(O)[C@@H](O)C1O
InChIKey: CYBBORYBZUEFNP-JQYFDRAYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.43, ALogP -2.44, HBA 10, HBD 6, PSA 149.07, QED 0.27
Compound (SMILES): Cn1cc(Cc2cncnc2)c(=O)nc1SCCCCCCCC(=O)c1ccc(Cl)cc1
InChIKey: QIRNEFNMUGHTCA-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein associated phospholipase A2 in human plasma
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 471.03, ALogP 5.13, HBA 7, HBD 0, PSA 77.74, QED 0.16
Compound (SMILES): N[C@H](CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): Fc1cc2c3ccccc3ccc2c2ccccc12
InChIKey: JBHMYABKQWIXDE-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with Trypanosoma cruzi Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 246.28, ALogP 5.29, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): c1ccc2c(c1)ccc1c3ccccc3ccc21
InChIKey: WDECIBYCCFPHNR-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with Trypanosoma cruzi Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 228.29, ALogP 5.15, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): Nc1nc2c(nnn2Cc2cccc(F)c2)c2nc(-c3ccco3)nn12
InChIKey: CELDGGAYPFBXNZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding ability of adenosine A1 receptor by using [3H]CHA as radioligand in rat whole brain homogenate
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 350.32, ALogP 1.9, HBA 9, HBD 1, PSA 112.95, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)NCc1ccno1
InChIKey: FQEPAMCYCMOVQJ-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.47, ALogP 2.83, HBA 6, HBD 2, PSA 110.53, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)NCc1cncs1
InChIKey: GLJNOSBGZXMOLG-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.54, ALogP 3.29, HBA 6, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): O=Cc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1ccc(F)c(F)c1
InChIKey: LOCCGQRYKAGKMB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 370.37, ALogP 4.76, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): COC(=O)Nc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: BOLRTTJZBPFWAF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 1574 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.5, ALogP 6.01, HBA 4, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: WFVJLROVGLXFHD-CTERCISLSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 689.86, ALogP 2.73, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NEHMUNBIQMRODL-SFMRMAGXSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 733.87, ALogP 1.67, HBA 9, HBD 5, PSA 216.86, QED 0.15
Compound (SMILES): CCN(CC)Cc1nn(-c2ccc(F)cc2)c2c1CCCC2Cc1cccc2ccccc12
InChIKey: MKFBBNGWCLZUCO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P06186
Assay: Binding affinity determined by ability to displace [3H]R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit
Measurement: IC50 = 1377 nM (pChEMBL 5.860000133514404)
Descriptors: MW 441.59, ALogP 6.67, HBA 3, HBD 0, PSA 21.06, QED 0.32
Compound (SMILES): CC1SC(Sc2ccc([N+](=O)[O-])cc2)C(O)[C@H](O)C1O
InChIKey: RHBPTCMSKRVGLF-OEPCBHLZSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: In vitro inhibition of alpha-L-fucosidase isolated from bovine kidney.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 317.39, ALogP 1.23, HBA 7, HBD 3, PSA 103.83, QED 0.57
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: RJUXWBNDZWRQEF-YOAIMQRKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 625.77, ALogP 1.13, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC=C[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)CC
InChIKey: JSBOTTFMIGTGSO-QAYAXSEVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 639.8, ALogP 1.54, HBA 8, HBD 4, PSA 179.56, QED 0.16
Compound (SMILES): OC1CN(Cc2ccccc2)C[C@@H](O)C(O)C1O
InChIKey: BNKDZUBTWKOJBR-PEWWYSNMSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-fucosidase of bovine epididymis expressed as Ki
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 253.3, ALogP -1.05, HBA 5, HBD 4, PSA 84.16, QED 0.54
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC[C@@H](OCOC)C2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: ZCAYHGOOAYZLQZ-JUQFJJJKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity towards Protease using PNA assay in rats
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 749.91, ALogP 2.33, HBA 10, HBD 4, PSA 198.02, QED 0.13
Compound (SMILES): CN(C)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccc(OCCCN(C)C)cc3)nc3ccccc32)cc1
InChIKey: QSZLXCAZDSBUTB-MDZDMXLPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned Dopamine D3 receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 642.85, ALogP 7.64, HBA 8, HBD 0, PSA 60.58, QED 0.08
Compound (SMILES): Cc1c(O)nc(SC2CCCCC2)nc1C(C)c1c(F)cccc1F
InChIKey: QWLPFOROZPPJHY-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.46, ALogP 5.35, HBA 4, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): CCc1cc(NCc2ccccc2SC)c(O)nc1C
InChIKey: FDIPSNCWQUDLSR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 288.42, ALogP 3.99, HBA 4, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): CCc1cc(NCc2ccccc2F)c(O)nc1C
InChIKey: CVRFXFQKHFJKTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.31, ALogP 3.41, HBA 3, HBD 2, PSA 45.15, QED 0.89