lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN1C(=O)c2cccnc2N(C(=O)CC)c2ccccc21
InChIKey: FIEYWLUOTCEPCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.35, ALogP 3.3, HBA 3, HBD 0, PSA 53.51, QED 0.82
Compound (SMILES): C=CCN1C(=O)c2cccnc2N(C(C)=O)c2ccccc21
InChIKey: LKAHXQMVRCEGNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.33, ALogP 2.91, HBA 3, HBD 0, PSA 53.51, QED 0.8
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIKey: RTVGVVNPBUBPDD-OFNKIYASSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 573.05, ALogP 2.28, HBA 8, HBD 2, PSA 149.18, QED 0.45
Compound (SMILES): Cc1ccc(C2=CN=C(CCC(=O)N3CCN(C(=O)N4C(=O)[C@H](CC5CCNCC5)[C@H]4C(=O)O)CC3)C2=O)cc1
InChIKey: PHUOJJOCYCBHRI-BWKNWUBXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 549.63, ALogP 1.71, HBA 7, HBD 2, PSA 139.69, QED 0.49
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1Br
InChIKey: VKQKEROEGYSHIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.29, ALogP 5.09, HBA 6, HBD 2, PSA 97.42, QED 0.61
Compound (SMILES): COc1ccc(CCNC[C@@H](O)COc2ccc(O)c3c2CCC(=O)N3)cc1
InChIKey: GYIIDLBOLUQESI-OAHLLOKOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist efficacy for human Beta-3 adrenergic receptor expressed in chinese hamster ovary cells
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 386.45, ALogP 1.86, HBA 6, HBD 4, PSA 100.05, QED 0.39
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)C[C@@H]21
InChIKey: MVEVPDCVOXJVBD-IPNZSQQUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Ability to displace [3H]-SR- 141716A binding to human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 388.59, ALogP 6.3, HBA 3, HBD 2, PSA 49.69, QED 0.54
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccn3)CC2)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BJASFIMUPNVGKL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.68, ALogP 3.94, HBA 9, HBD 2, PSA 111.88, QED 0.27
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccc3)C[C@H]2Cc2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DNJLUNFRGIXFIU-JGCGQSQUSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 652.8, ALogP 6.36, HBA 8, HBD 2, PSA 116.06, QED 0.16
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccc3)C[C@H]2C)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OJBDZHJIPQIGAJ-HSZRJFAPSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 576.71, ALogP 5.14, HBA 8, HBD 2, PSA 116.06, QED 0.23
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)cc1F
InChIKey: RQADEKNPQZFEDJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 739.87, ALogP 7.91, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): CCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2C(=O)c2ccccc2)c(F)c1
InChIKey: CWWCXCYXJZGDSQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 725.84, ALogP 7.67, HBA 9, HBD 1, PSA 133.66, QED 0.09
Compound (SMILES): CN(C)CCN1C(=O)c2cccnc2N(C2CC2)c2ncccc21
InChIKey: BSEQOYYUIYKPFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP 2.3, HBA 5, HBD 0, PSA 52.57, QED 0.86
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)NCCCOc2ccccc2)c(F)c1
InChIKey: WHZCAWQONQHVKL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 678.83, ALogP 6.67, HBA 8, HBD 2, PSA 128.62, QED 0.12
Compound (SMILES): CCCc1nc(CC)c(C(=O)NCCCOc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: NUAAPYLDFINKEK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 692.85, ALogP 6.91, HBA 8, HBD 2, PSA 128.62, QED 0.12
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCN(C(=O)c2ccccc2)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: XZITYYOPLBOABQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 782.94, ALogP 8.22, HBA 9, HBD 1, PSA 136.9, QED 0.09
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCN(C(=O)OCCC(C)C)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: GRVMFLLSNYIYPD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 792.97, ALogP 8.56, HBA 10, HBD 1, PSA 146.13, QED 0.07
Compound (SMILES): CCN1c2ncc(Cl)cc2C(=O)N(C)c2cccnc21
InChIKey: YLXPDKXMSNKKBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 288.74, ALogP 2.88, HBA 4, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: AUYOZPJOPWTGLF-RPWUZVMVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 520.59, ALogP 2.66, HBA 6, HBD 2, PSA 119.49, QED 0.56
Compound (SMILES): CCN1c2ccc(C(=O)O)cc2N(C)C(=O)c2cccnc21
InChIKey: PXDJPHPFHABUBU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 297.31, ALogP 2.53, HBA 4, HBD 1, PSA 73.74, QED 0.92
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1cccc(I)c1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: FPRPVYZMIDKJLA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Inhibition of [125I]APT binding to H2 receptors in guinea pig cerebral membranes.
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 588.49, ALogP 3.49, HBA 5, HBD 3, PSA 101.78, QED 0.09
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCc2ccc3ccccc3c2)CC1
InChIKey: FHSYWSNXYHJDBM-RSXGOPAZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 520.63, ALogP 2.73, HBA 5, HBD 2, PSA 110.26, QED 0.54
Compound (SMILES): C=Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C)cc1C
InChIKey: OFZPTYFLZZXCJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 355.45, ALogP 5.4, HBA 5, HBD 2, PSA 73.63, QED 0.64
Compound (SMILES): C#Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C)cc1C
InChIKey: QPWFFPQWSFQAFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 353.43, ALogP 4.74, HBA 5, HBD 2, PSA 73.63, QED 0.66
Compound (SMILES): O=C(CCC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1)NCCc1ccccc1
InChIKey: LHSOXVOGYQEWFS-QPPBQGQZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 527.62, ALogP 0.69, HBA 6, HBD 3, PSA 139.36, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(N2CCCC2)nc2ccccc12
InChIKey: LKWPRFRRSKUORS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity by its ability to displace [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 82300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 333.4, ALogP 3.87, HBA 4, HBD 2, PSA 70.15, QED 0.76
Compound (SMILES): O=C(O)Cn1nc(C(=O)O)cc1-c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIKey: GKJVIHOFGGUSRG-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 391.21, ALogP 4.31, HBA 4, HBD 2, PSA 92.42, QED 0.68
Compound (SMILES): CCN1c2ccc(O)cc2N(C)C(=O)c2cccnc21
InChIKey: CMRKYQLFVGOABH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 269.3, ALogP 2.54, HBA 4, HBD 1, PSA 56.67, QED 0.86
Compound (SMILES): CCN1c2ccc(OC)cc2N(C)C(=O)c2cccnc21
InChIKey: QQULSLIIVMJFBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 283.33, ALogP 2.84, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): Cc1cc2c(cc1C)N(CCN(C)C)c1ncccc1C(=O)N2C
InChIKey: PYFBIRQFWDPRFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.43, ALogP 2.99, HBA 4, HBD 0, PSA 39.68, QED 0.87
Compound (SMILES): CCN1c2ccc(C)cc2N(C)C(=O)c2cccnc21
InChIKey: FIGRBQAMMXFIMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 267.33, ALogP 3.14, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)nc3c2NC(=O)CO3)c1
InChIKey: CGKDNHKMKYUGJQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibitory activity against human Coagulation factor X
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 464.44, ALogP 2.08, HBA 9, HBD 4, PSA 172.98, QED 0.31
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1
InChIKey: RFLIXMUMFBXMBJ-RPBOFIJWSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 534.61, ALogP 2.44, HBA 6, HBD 2, PSA 119.49, QED 0.52
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)Cc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: QVNABSFZNDQTGX-RSXGOPAZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 534.61, ALogP 2.59, HBA 6, HBD 2, PSA 119.49, QED 0.52
Compound (SMILES): COC(=O)C1=C2C=CC(C)C=C2c2nc(-c3ccccc3)nn2C1
InChIKey: YGLHJBDKPHKSPT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity by its ability to displace [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 319.36, ALogP 3.02, HBA 5, HBD 0, PSA 57.01, QED 0.8
Compound (SMILES): CCCc1nc(CN(CC(=O)O)C(=O)C(c2ccccc2)c2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NUUOSLMHRZRUTN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 669.74, ALogP 5.67, HBA 8, HBD 3, PSA 167.19, QED 0.13
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: XPIHGXBSMIVTBJ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 409.27, ALogP 6.21, HBA 3, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1ccc(N)cc1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: CICDSYWWNDGAGD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Inhibition of [125I]APT binding to H2 receptors in guinea pig cerebral membranes.
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 477.61, ALogP 2.47, HBA 6, HBD 4, PSA 127.8, QED 0.1
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(CCO)n1
InChIKey: LDQUUHYSEIMRAJ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.23, ALogP 4.21, HBA 4, HBD 2, PSA 75.35, QED 0.7
Compound (SMILES): CCN1c2ccccc2C(=O)N(C)c2cccnc21
InChIKey: LLQUUSCJXBDESL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 253.31, ALogP 2.83, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2ncccc21
InChIKey: MLWIUGGSNLPGMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 239.28, ALogP 2.44, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): CCCc1nc(CN2CCN(c3ncccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AXWUCCRVXUGJIS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 564.65, ALogP 3.54, HBA 10, HBD 2, PSA 141.84, QED 0.26
Compound (SMILES): COc1ccccc1-n1nc(-n2cnnn2)cc1-c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIKey: WTPNTZOWQPAUOJ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 463.33, ALogP 5.5, HBA 7, HBD 0, PSA 70.65, QED 0.34
Compound (SMILES): O=C(NCc1nn[nH]n1)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2cccnc2)n1
InChIKey: JPMLNAZNRRYWQE-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 491.34, ALogP 4.35, HBA 7, HBD 2, PSA 114.27, QED 0.37
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(O)ccnc21
InChIKey: RXVDMYVTIXBBQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 256.26, ALogP 1.91, HBA 5, HBD 2, PSA 78.35, QED 0.81
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(OC)ccnc21
InChIKey: NEXOHOYQUTXPTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.29, ALogP 2.21, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): CC(C)N1c2ccccc2N(C)C(=O)c2cccnc21
InChIKey: LYAZZAPFCMSYCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 267.33, ALogP 3.22, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(F)c(Cl)c3)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: SCEUFRHFXREEGO-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 461.71, ALogP 7, HBA 3, HBD 1, PSA 55.12, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccccc2)cc1
InChIKey: ARBNKJFPDYRWBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 315.35, ALogP 2.5, HBA 5, HBD 0, PSA 69.28, QED 0.74
Compound (SMILES): O=C(NCCCC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1)OCc1ccccc1
InChIKey: LYDBHSDWPNKPJD-GGAORHGYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 543.62, ALogP 1.26, HBA 7, HBD 3, PSA 148.59, QED 0.31
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
InChIKey: XVYFBYVSZOCXRJ-OMQKAAQBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity of compound against Trypsin was determined
Measurement: IC50 = 10005 nM (pChEMBL 5)
Descriptors: MW 512.65, ALogP 2.75, HBA 5, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: CJQLPOBRKZCBHK-VXGBXAGGSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 315.41, ALogP 0.82, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO
InChIKey: JHRIMEDFWCLALJ-PVAVHDDUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 404.47, ALogP 0.47, HBA 5, HBD 6, PSA 143.55, QED 0.27
Compound (SMILES): O=C1Nc2cccnc2Nc2ccccc21
InChIKey: MIRBIZDDMSFTKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase derived from HIV patient plasma by LC/MS/MS analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 211.22, ALogP 2.39, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): Cc1cc(Br)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: LIBNIJRKGCRKDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 411.33, ALogP 5.62, HBA 5, HBD 1, PSA 61.6, QED 0.56
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccc3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JIICJTUCKWGCNY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 562.68, ALogP 4.75, HBA 8, HBD 2, PSA 116.06, QED 0.25
Compound (SMILES): CCCCCC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CN3CCN(c4ccccn4)CC3)c2C(=O)O)cc1
InChIKey: FCVUJKNOEFEUJD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 672.85, ALogP 5.35, HBA 9, HBD 2, PSA 137.73, QED 0.16
Compound (SMILES): CCCc1nc(CN(Cc2ccccc2)C(=O)c2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)cc1
InChIKey: FMZIMNSMDWESBK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 722.86, ALogP 7.16, HBA 8, HBD 2, PSA 147.9, QED 0.12
Compound (SMILES): CCCc1nc(C(=O)N2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IJRCAHZGYYDUON-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 577.65, ALogP 3.79, HBA 9, HBD 2, PSA 146.02, QED 0.27
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccn3)CC2)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HJWOJDFDUUAQRE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 547.67, ALogP 4.26, HBA 9, HBD 1, PSA 108.72, QED 0.26
Compound (SMILES): CCCc1nc(CN2CCN(c3ccc(F)cc3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ACGPVIZVKPAJFG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 580.67, ALogP 4.89, HBA 8, HBD 2, PSA 116.06, QED 0.24
Compound (SMILES): CCCCCN(CCCCC)Cc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)O
InChIKey: LPIXEUUSKNZULE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 557.74, ALogP 6.61, HBA 7, HBD 2, PSA 112.82, QED 0.14
Compound (SMILES): Clc1ccc(-c2ccc(-c3cc(-n4cnnn4)nn3-c3cccnc3)cc2)c(Cl)c1
InChIKey: VIKLLMSXXJAPQB-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 434.29, ALogP 4.88, HBA 7, HBD 0, PSA 74.31, QED 0.4
Compound (SMILES): Clc1ccc(-c2ccc(-c3cc(-n4cnnn4)nn3-c3ccccn3)cc2)c(Cl)c1
InChIKey: XSQZDTHEDIJOJK-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.29, ALogP 4.88, HBA 7, HBD 0, PSA 74.31, QED 0.4
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCc2ccccc2)cc1F
InChIKey: VGAXZADPFSBRSX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 787.91, ALogP 8.5, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIKey: XWUGQDJDBLWELV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 735.9, ALogP 8.16, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): CCN1c2nc(C)c(C)cc2NC(=O)c2cccnc21
InChIKey: UDYVQHNUUVSPGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 268.32, ALogP 2.82, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): O=C(O)c1cccc(-c2ccc(-c3cc(C(=O)O)nn3-c3ccc(Cl)cc3Cl)cc2)c1
InChIKey: CUQMPLKRKKPZJB-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 453.28, ALogP 5.91, HBA 4, HBD 2, PSA 92.42, QED 0.39
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: VISMJIFBVJNJRQ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 477.27, ALogP 7.23, HBA 3, HBD 1, PSA 55.12, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccccc2F)cc1
InChIKey: HPDQSHOMJINQDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 333.34, ALogP 2.64, HBA 5, HBD 0, PSA 69.28, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(F)cc2)cc1
InChIKey: PGFITHOKHFUJKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 333.34, ALogP 2.64, HBA 5, HBD 0, PSA 69.28, QED 0.74
Compound (SMILES): Oc1cc2[nH]c3cc(O)c(O)cc3c2cc1O
InChIKey: FDPROKUPPNAEQY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 231.21, ALogP 2.14, HBA 4, HBD 5, PSA 96.71, QED 0.38
Compound (SMILES): O=C(c1ccccc1)n1c2cc(O)c(O)cc2c2cc(O)c(O)cc21
InChIKey: LFSDKGGCJYTRPG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.31, ALogP 3.31, HBA 6, HBD 4, PSA 102.92, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)n2c3cc(O)c(O)cc3c3ccc(O)c(O)c32)cc1
InChIKey: NGAARPFEICIRSR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 416.37, ALogP 2.76, HBA 9, HBD 4, PSA 163.13, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO
InChIKey: OKGPERFMUXABQD-UTUOFQBUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.3
Compound (SMILES): CCCNC1CCc2ccc3[nH]ccc3c2C1
InChIKey: HFQNQSPPIPXJLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 228.34, ALogP 3.02, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): NC1=NCCO1
InChIKey: YAXGBZDYGZBRBQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 1
Measurement: IC50 = 99500 nM (pChEMBL 4)
Descriptors: MW 86.09, ALogP -0.67, HBA 3, HBD 1, PSA 47.61, QED 0.42
Compound (SMILES): NC1=NCCN1Cc1cccnc1
InChIKey: ZCDGHEWSWOTSGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 98927 nM (pChEMBL 4)
Descriptors: MW 176.22, ALogP 0.21, HBA 4, HBD 1, PSA 54.51, QED 0.7
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ncnc(Nc2ccc(C#N)cc2)n1
InChIKey: LKZLTYJYIKHOJY-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N mutant
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 342.36, ALogP 3.77, HBA 7, HBD 1, PSA 107.51, QED 0.77
Compound (SMILES): COc1ccc2c(Nc3c(Cl)cncc3Cl)nncc2c1OC1CCCC1
InChIKey: KBKFKOUQHDZZOS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His6-tagged PDE4B (152-487) expressed in Escherichia coli BL21 (DE3) after 1 hr
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.29, ALogP 5.41, HBA 6, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1NCC1=NCCN1
InChIKey: FAINGUBYHMRNKU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1NCC1=NCCN1
InChIKey: YYHDOUOUAFMQDK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.79
Compound (SMILES): CCCNC1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: HUISJGMFDCMBAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 256.35, ALogP 2.84, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1
InChIKey: JOFKCNJIUXPJAC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 186.26, ALogP 2.16, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CN1CCC2=C(Cc3ccccc32)C1
InChIKey: BPGPBEYOYLIMCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Binding affinity against Monoamine oxidase B
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 185.27, ALogP 2.33, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOCc1ccccc1)CC(C)C
InChIKey: IVFPKTAJBISJDW-YKSBVNFPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.59, ALogP 3.24, HBA 4, HBD 4, PSA 112.32, QED 0.3
Compound (SMILES): CCCCCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: NFYHZVTYHZOMHF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibition of Dihydrofolate reductase (DHFR) enzyme derived from L1210 cells expressed as Ki (pM)
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 509.57, ALogP 2.54, HBA 9, HBD 5, PSA 207.3, QED 0.21
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2cccc3ccccc23)CC1
InChIKey: FXPVOGVCAKWEON-IAPPQJPRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 548.68, ALogP 3.51, HBA 5, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: GSLFTGUVNZMGIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.35, ALogP 3.52, HBA 5, HBD 0, PSA 69.28, QED 0.69
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: HOULTIREPNOFQE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 678.77, ALogP 5.23, HBA 12, HBD 2, PSA 163.33, QED 0.19
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1ccc(N=[N+]=[N-])c(I)c1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: ZDEJFUULRAFTAI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity at a concentration of 1 uM on the isolated guinea pig right atrium.
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 629.51, ALogP 4.43, HBA 6, HBD 3, PSA 150.54, QED 0.04
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(Cc2ccncc2)n1
InChIKey: BGJWGJFNDKCBQB-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.29, ALogP 5.67, HBA 4, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)[nH]n1
InChIKey: SIKKXNVXBDJNHW-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 333.17, ALogP 4.75, HBA 2, HBD 2, PSA 65.98, QED 0.73
Compound (SMILES): COc1cncc(N2CCCNCC2)c1
InChIKey: CLRANNZHQRADST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 207.28, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.78
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccc(O)c2O)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: RWPXLKNXJVXFKX-MSOLQXFVSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 443.51, ALogP 3.12, HBA 7, HBD 2, PSA 94.19, QED 0.6
Compound (SMILES): COCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: NBLBCGUCPBXKOV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.3, ALogP 0.23, HBA 6, HBD 1, PSA 81.91, QED 0.86
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIKey: FWMLVCYBCSOEBZ-HOTGVXAUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro ability to inhibit the activity of Trypsin
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 373.46, ALogP 0.17, HBA 4, HBD 4, PSA 128.38, QED 0.21
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(S(C)(=O)=O)c3c2C1
InChIKey: WXMITIKKXMDVPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 348.51, ALogP 3.55, HBA 3, HBD 1, PSA 53.17, QED 0.87
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(SC)c3c2C1
InChIKey: YGRQUNNODUOAHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 316.51, ALogP 4.87, HBA 2, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: WITNHWMYHWWIIQ-FTJBHMTQSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.61, ALogP 5.37, HBA 5, HBD 0, PSA 53.73, QED 0.38
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2CC3(CCCC3)N=C12
InChIKey: CBTGYHFNNIFZQM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.41, ALogP 2.57, HBA 4, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): CCN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: PRCYQPWWULRKLG-KGLIPLIRSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.41, ALogP 2.57, HBA 4, HBD 1, PSA 64.59, QED 0.94
Compound (SMILES): CN1C(=O)c2c(nc(CC3CCCC3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: LKLBCMPLRYIOTA-MOPGFXCFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 403.53, ALogP 3.85, HBA 5, HBD 0, PSA 53.73, QED 0.78
Compound (SMILES): O=C(O)C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1
InChIKey: QUUJQFQTLSFCKW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.89, ALogP 3.93, HBA 7, HBD 2, PSA 96.81, QED 0.62
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of the radioligand [3H]spiperone from D2 receptor
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C)c3c2C1
InChIKey: BLMNALZUWKHXKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 284.45, ALogP 4.46, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CSc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: LBGUOUZNDJKAIJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibition against ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.47, ALogP 4.1, HBA 5, HBD 0, PSA 64.35, QED 0.65
Compound (SMILES): CC(C)c1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: QPGGNWDUCHINFV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition against ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.45, ALogP 4.5, HBA 4, HBD 0, PSA 64.35, QED 0.68
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: KZMAVTMLFFMUKF-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 425.54, ALogP 4.1, HBA 5, HBD 0, PSA 53.73, QED 0.63
Compound (SMILES): Cc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: JVRLCZNRIILCBC-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 335.41, ALogP 2.42, HBA 5, HBD 0, PSA 53.73, QED 0.85
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)[S+]([O-])[C@H]12.[K+]
InChIKey: VZQVQXISDLAJGM-RXHAXSOZSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Compound was evaluated for beta-lactamase inhibition activity of Escherichia coli after 15 min of pre-incubation with the enzyme at 37 degree C
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 287.34, ALogP 0.26, HBA 4, HBD 2, PSA 100.9, QED 0.56
Compound (SMILES): CC12CCCCC1=CCC1C2CCC2(C)C(O)CCC12
InChIKey: ADWFPYROOHCVON-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 274.45, ALogP 4.7, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: HXAMMRRSUKCSQJ-AWEZNQCLSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 444.47, ALogP 1.95, HBA 7, HBD 5, PSA 161.48, QED 0.33
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-HXUWFJFHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: FLCKUBUGOFHCRF-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against drug-resistant HIV(G48V) mutant
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 800.95, ALogP 1.44, HBA 9, HBD 8, PSA 224.29, QED 0.12