lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: RCMQDUQWTWKKOT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.48, ALogP 3.54, HBA 6, HBD 1, PSA 74.35, QED 0.47
Compound (SMILES): O=C1[C@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: SJMOHJFCZHUNAC-NJYVYQBISA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Compound was evaluated for the inhibitory activity against Staphylococcus aureus phenylalanyl-tRNA synthetase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.31, ALogP 4.69, HBA 5, HBD 0, PSA 80.75, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(CCCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(Cc4ccccc4)C3)CC2)c2ccccc21
InChIKey: ZLPGKEGAFJLKOK-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was evaluated for affinity towards human Neurokinin NK2 receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 640.68, ALogP 6.65, HBA 4, HBD 0, PSA 60.93, QED 0.28
Compound (SMILES): O=C1CCC(CCCN2CCC3(CC2)CN(c2ccccc2)NC3=O)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: VIGYJJFBPARTJM-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was evaluated for affinity towards human Neurokinin NK2 receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 605.61, ALogP 6.47, HBA 4, HBD 1, PSA 55.89, QED 0.32
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: SIKXVXOGIUHXJZ-RTBURBONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.52, ALogP 3.9, HBA 2, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: WIKYUJGCLQQFNW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.95, ALogP 4.58, HBA 4, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): Cn1c2nccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: KGDYDDZERXXGQS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.48, ALogP 2.26, HBA 7, HBD 1, PSA 93.17, QED 0.5
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIKey: NCJWLSWXMPGOIS-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was evaluated for affinity towards human Neurokinin NK2 receptor
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 577.6, ALogP 7.57, HBA 3, HBD 0, PSA 40.62, QED 0.28
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=O)NC3CCCCC3)c(C(=O)O)c1O)CC2
InChIKey: MTRSIAALBCRLID-PONZDJLKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Non-competitive inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 629.62, ALogP 4.03, HBA 10, HBD 7, PSA 215.08, QED 0.12
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(O)cc2)c1C
InChIKey: WXHUJRKRFANUNH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit [125I]ET1 binding to vascular smooth muscle (vsm)- A10 cells
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 268.29, ALogP 1.8, HBA 5, HBD 2, PSA 92.43, QED 0.89
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(C(=O)O)cccc23)c1C
InChIKey: XZVLKLYTZGMQQJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit [125I]ET1 binding to vascular smooth muscle (vsm)- A10 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.36, ALogP 2.94, HBA 5, HBD 2, PSA 109.5, QED 0.75
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIKey: KJHKTHWMRKYKJE-SUGCFTRWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 628.81, ALogP 4.33, HBA 5, HBD 4, PSA 120, QED 0.2
Compound (SMILES): CCCC1CCC(N2CCC(N3C(=O)N(CC)[C@@H]4CCCC[C@H]43)CC2)CC1
InChIKey: STTXXGCFIIYRPE-SLMMIHQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 375.6, ALogP 4.88, HBA 2, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): CCN1C(=O)N(C2CCN(C(C)CCC(C)C)CC2)[C@@H]2CCCC[C@H]21
InChIKey: LTDPRNHZNVZARD-IPNZSQQUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.56, ALogP 4.34, HBA 2, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): Cc1onc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1C
InChIKey: NSGBGAYOKDUSNR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.42, ALogP 3.31, HBA 5, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)C3
InChIKey: PYONGVUMQJAWOL-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on cloned Human 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 247.34, ALogP 3.34, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: PQAAYVKNXWIKER-PKNMDTBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 6.01 nM (pChEMBL 8.220000267028809)
Descriptors: MW 769.85, ALogP -1.06, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: UKJKIXVZFXQKKD-VCMDLEIESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 937.13, ALogP 0.33, HBA 12, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3ccccc23)c1C
InChIKey: ZEOXLCVRBAOHIV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human ETB receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 302.36, ALogP 3.25, HBA 4, HBD 1, PSA 72.2, QED 0.81
Compound (SMILES): CC(C)Oc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: WFSCZQNQFUCKDD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 466.54, ALogP 3.95, HBA 7, HBD 0, PSA 59.31, QED 0.43
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChIKey: KKTOSBVFNPKTOM-SZJCMSKHSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Concentration required for in vitro acid stability with hydrochloric acid solution (pH 2.5 ) at room temperature for 2 hr by assaying the solution for motilin receptor binding
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 727.93, ALogP 3.75, HBA 13, HBD 2, PSA 151.68, QED 0.35
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-NLGTXLAHSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Concentration required for in vitro acid stability with hydrochloric acid solution (pH 2.5 ) at room temperature for 2 hr by assaying the solution for motilin receptor binding
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): Fc1ccc(CCN2CCN(c3ncnc4c5cnccc5n(Cc5ccccc5)c34)CC2)cc1F
InChIKey: HQAXHHVZNNOKSS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 484.55, ALogP 4.67, HBA 6, HBD 0, PSA 50.08, QED 0.35
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@H]3O
InChIKey: HIYLSOSERAQOHL-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured on cloned rat 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 263.34, ALogP 2.83, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)C3=O
InChIKey: ZVOANBRCVCBCDV-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured on cloned rat 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 261.32, ALogP 2.98, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): O=C1CCC(CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: ADXFJIYJEFFOSY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human Neurokinin NK1 receptor
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 591.58, ALogP 6.81, HBA 4, HBD 1, PSA 61.34, QED 0.24
Compound (SMILES): CCN1C(=O)N(C2CCN(C3CCCCCCC3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: XXCKMSSYGIADQR-NHCUHLMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 361.57, ALogP 4.63, HBA 2, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CC(C)CCC(C)N1CCC(N2C(=O)N[C@@H]3CCCC[C@H]32)CC1
InChIKey: VDSJMBDSZDXNIO-HSFDIDPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 321.51, ALogP 3.61, HBA 2, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CC(C)C1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@H]43)CC2)CC1
InChIKey: UBTRYWQKIWBIDS-OTGCGEFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 347.55, ALogP 4, HBA 2, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): COc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: COOBTSQINOJVKH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 423.47, ALogP 3.76, HBA 5, HBD 1, PSA 57.28, QED 0.53
Compound (SMILES): Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NCCC3
InChIKey: RHLOPYZKJSKOCJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 268.24, ALogP 3.32, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CCC1CCN(C)c2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: FHGKNGNEOJWOJZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 324.35, ALogP 3.89, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): CCC1CCNc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
InChIKey: ZBVAJSJJPSPABA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using cotransfection assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 310.32, ALogP 3.87, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): COc1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C
InChIKey: GXENRQLSQOSEPS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 438.48, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(O)cccc23)c1C
InChIKey: YOPBFWQDJCIHDV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 318.35, ALogP 2.95, HBA 5, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): Cn1c2ccnc(N3CCOCC3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: QBYAEFPHWWOQHK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.56, ALogP 3, HBA 8, HBD 0, PSA 62.55, QED 0.42
Compound (SMILES): Cn1c2ccnc(NCc3ccccn3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: OCIIEYOWWOUETK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 514.58, ALogP 4.17, HBA 8, HBD 1, PSA 75, QED 0.35
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIKey: RUYBDUKVNBPRGC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 297.29, ALogP 2, HBA 6, HBD 1, PSA 115.34, QED 0.68
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c1C
InChIKey: PFKPCLJGCDINDK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human Endothelin B receptor in transfected COS 7 cell membrane preparation
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 328.39, ALogP 3.76, HBA 4, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): CCCNc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: ARYCFFYGDKYENL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit [125I]ET1 binding to vascular smooth muscle (vsm)- A10 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 309.39, ALogP 2.91, HBA 5, HBD 2, PSA 84.23, QED 0.86
Compound (SMILES): NC(CS)Cc1ccc(CC(=O)O)cc1
InChIKey: XSOGTTGMZDJQBP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N (APN)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 225.31, ALogP 1.11, HBA 3, HBD 3, PSA 63.32, QED 0.66
Compound (SMILES): CCCCCCCC(C(=O)NC(C)(C)C)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: WQARHIDTTAFNCG-YSTUSHMSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506.67, ALogP 3.41, HBA 6, HBD 3, PSA 121.65, QED 0.17
Compound (SMILES): C=C(C)c1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12
InChIKey: ZRRPWYSCRYJBJK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit [125I]ET1 binding to vascular smooth muscle (vsm)- A10 cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 342.42, ALogP 4.28, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): CCCCCCCCCCOc1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1
InChIKey: DJMZSHWSQUVHRC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 428.57, ALogP 6.75, HBA 4, HBD 1, PSA 64.99, QED 0.28
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)O)cc1
InChIKey: HODXQWKMVCFGBY-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.58, ALogP 5.36, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: UTVKWFNGXGAJBU-NFBCFJMWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.58, ALogP 2.42, HBA 6, HBD 3, PSA 121.65, QED 0.32
Compound (SMILES): C[C@@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: HGMQRIBEHJQILA-BDJLRTHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on cloned Human 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 261.37, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cc1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIKey: FHHKQICOQJWLCF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 407.47, ALogP 4.06, HBA 4, HBD 1, PSA 48.05, QED 0.55
Compound (SMILES): N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2I)cc1
InChIKey: DXAJHYNCKDFWAU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: compound was tested for inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.35, ALogP 3.88, HBA 4, HBD 4, PSA 118.2, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: DVFIGGSXSAHPRZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 450.49, ALogP 3.71, HBA 5, HBD 2, PSA 77.15, QED 0.48
Compound (SMILES): Cc1cn([C@@H]2C[C@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O
InChIKey: ZOZRLTAJWLEGLG-HLTSFMKQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase-mediated viral DNA synthesis in human HOS-313 cells expressing HSV thymidine kinase assessed as luciferase activity treated 3 hrs before infection measured after 48 hrs by luminescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 240.26, ALogP -0.85, HBA 5, HBD 3, PSA 95.32, QED 0.63
Compound (SMILES): CC(C)CC(C(=O)NC(C)(C)C)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FXAWYNXKIRKVPJ-RGBJRUIASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 464.59, ALogP 2.09, HBA 6, HBD 3, PSA 121.65, QED 0.31
Compound (SMILES): N=C(N)c1ccc(Oc2ccc(Oc3ccc(C(=N)N)cc3)cc2)cc1
InChIKey: JARPXSXRDFAPLC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: compound was tested for inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 346.39, ALogP 3.84, HBA 4, HBD 4, PSA 118.2, QED 0.4
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: WXCATCHPXHGZTJ-IZTVGRIKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration against trypsin.
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 616.77, ALogP 2.44, HBA 6, HBD 5, PSA 188.66, QED 0.08
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(-c2ccccc2)cc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: NZTYUHZJGSVXFH-NPGWBMRXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 560.68, ALogP 4.09, HBA 6, HBD 3, PSA 121.65, QED 0.22
Compound (SMILES): C[C@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: HGMQRIBEHJQILA-MEDUHNTESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on cloned Human 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 261.37, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc(CCN)cc(OC)c1OC
InChIKey: RHCSKNNOAZULRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to displace [3H]ketanserin from rat cortical homogenate 5-hydroxytryptamine 2A receptor
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 211.26, ALogP 1.21, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): CC(=O)NNc1ccccc1
InChIKey: UICBCXONCUFSOI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 150.18, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3O
InChIKey: HIYLSOSERAQOHL-KDOFPFPSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured on cloned rat 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 263.34, ALogP 2.83, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1
InChIKey: OKLXZLLQLHWOGW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 529.55, ALogP 4.58, HBA 8, HBD 0, PSA 93.22, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1cccnc1
InChIKey: UPNGEDJHCUNSGY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 529.55, ALogP 4.58, HBA 8, HBD 0, PSA 93.22, QED 0.23
Compound (SMILES): CCOC(=O)n1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: IQUNXJBJPSVBOX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 508.53, ALogP 3.33, HBA 8, HBD 1, PSA 106.58, QED 0.43
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: RDMBCGVGRBUTKT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 450.49, ALogP 2.86, HBA 6, HBD 1, PSA 80.28, QED 0.51
Compound (SMILES): COc1cccc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)c1
InChIKey: FGOULBWWTIMGSP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 476.92, ALogP 5.28, HBA 6, HBD 1, PSA 82.81, QED 0.39
Compound (SMILES): CCN1C(=O)N(C2CCN(CC3CCCCCCC3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: HZDNGCVLQFLWCJ-FGZHOGPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 375.6, ALogP 4.88, HBA 2, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: SJRARVTUGYVYHO-FGZHOGPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 363.51, ALogP 4.14, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: OQAUWTYZPSDQCA-CLJLJLNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 417.6, ALogP 5.01, HBA 2, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): CCCC1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@H]43)CC2)CC1
InChIKey: DNNKEQQXHHYJON-OTGCGEFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK293 cells
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 347.55, ALogP 4.15, HBA 2, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WGWQXWVBUHKAKM-NWOHMYAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 954.19, ALogP -0.71, HBA 13, HBD 11, PSA 335.71, QED 0.04
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: PPDTYIYJTWSBPI-JAKNUFFNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 939.06, ALogP -1.39, HBA 13, HBD 12, PSA 367.22, QED 0.04
Compound (SMILES): CCN(CC)C/C=C/c1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: BPLTVYXMXOYIBK-DHZHZOJOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 484.43, ALogP 6.54, HBA 6, HBD 2, PSA 66.21, QED 0.31
Compound (SMILES): NC(=O)c1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1
InChIKey: PWCYDIFASUTCSI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: In vitro inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in accumulation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 436.47, ALogP 2.85, HBA 5, HBD 2, PSA 91.14, QED 0.5
Compound (SMILES): CCCCOc1ccc(C(C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GDFUVGWVNSHWCO-NTZARQNWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 556.69, ALogP 3.6, HBA 7, HBD 3, PSA 130.88, QED 0.17
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(CCCC3(c4ccc(Cl)c(Cl)c4)CCCN(C(=O)c4ccccc4)C3)CC2)c2ccccc21
InChIKey: WAACBTLXCIQAPC-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was evaluated for affinity towards human Neurokinin NK2 receptor
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 640.68, ALogP 6.76, HBA 4, HBD 0, PSA 60.93, QED 0.29
Compound (SMILES): COc1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12
InChIKey: WNTHOLVCVUVGCW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit [125I]ET1 binding to vascular smooth muscle (vsm)- A10 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 332.38, ALogP 3.25, HBA 5, HBD 1, PSA 81.43, QED 0.79
Compound (SMILES): O=C1CCCN(c2ccccc2)N1
InChIKey: XHYBFCBDMIPDON-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against intact rat PMNL, LTB4 5-lipoxygenase was evaluated
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 176.22, ALogP 1.32, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
InChIKey: ATCRIOJPQXDFNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against P236L mutant HIV-1 reverse transcriptase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 306.78, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.45
Compound (SMILES): C[C@@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
InChIKey: ATCRIOJPQXDFNY-SSDOTTSWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against P236L mutant HIV-1 reverse transcriptase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 306.78, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.45
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c(O)c1
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 180.16, ALogP 1.2, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)NS(N)(=O)=O
InChIKey: FXAFQGFHRUKJAU-QIRCYJPOSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of geranylgeranylation of P21rap in human PC-3 prostate cancer cells
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 412.6, ALogP 5.06, HBA 4, HBD 2, PSA 98.49, QED 0.44
Compound (SMILES): CC(=O)NO
InChIKey: RRUDCFGSUDOHDG-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68825
Assay: Inhibition of Peptidyl deformylase (PDF)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 75.07, ALogP -0.49, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc3cc(N)ccc3c2)c1C
InChIKey: AXCASGWUQSFEJM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 317.37, ALogP 2.83, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): CO[C@@]1(C)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: JVZCJQBRRXZMQR-UZLBHIALSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from over-expressed rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 291.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CO[C@]1(C)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: JVZCJQBRRXZMQR-OXQOHEQNSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from over-expressed rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 291.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O=C(CCc1ccc(C(=O)O)cc1)COc1ccc(SCCCCCc2ccccc2)cc1
InChIKey: XGJXPBFFXMCSKN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 462.61, ALogP 6.47, HBA 4, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): CCc1ccc(C(C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JMLWJDXZFPKMED-LGTSYYJHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 512.63, ALogP 2.98, HBA 6, HBD 3, PSA 121.65, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(Oc2ccccc2)cc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: CDMGVAYSDQPUKP-NPGWBMRXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 576.68, ALogP 4.21, HBA 7, HBD 3, PSA 130.88, QED 0.2
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(CC(=O)O)cc2)cc1
InChIKey: FNWPQGVCVUJKCE-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.58, ALogP 5.86, HBA 5, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): CCOP(=O)(O)CC(=O)NOC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: KPEPKBRDQGGJSH-TUZVQDLTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesylation of P21ras in human PC-3 prostate cancer cells by immunoprecipitation analysis
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 455.58, ALogP 6.4, HBA 4, HBD 2, PSA 84.86, QED 0.12
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CONC(=O)CP(=O)(O)O
InChIKey: ZJVHZEHEHYNPCV-YKBIRWAZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesylation of P21ras in human PC-3 prostate cancer cells by immunoprecipitation analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 427.52, ALogP 5.36, HBA 3, HBD 3, PSA 95.86, QED 0.15
Compound (SMILES): CCO[C@]1(CC)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: IPMUUCRZGTZCPY-XMSQKQJNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on cloned human 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 319.45, ALogP 4.44, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: JRFZSUMZAUHNSL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: JHYKWSMPVGVBAN-STQMWFEESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 337.4, ALogP 1.17, HBA 5, HBD 2, PSA 92.55, QED 0.46
Compound (SMILES): O=C(COc1ccc(SCCCCCc2ccccc2)cc1)COc1ccc(C(=O)O)cc1
InChIKey: HJJQCMPZMWKMPM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.58, ALogP 5.92, HBA 5, HBD 1, PSA 72.83, QED 0.24
Compound (SMILES): O=c1cc(-c2ccccc2[N+](=O)[O-])oc2ccccc12
InChIKey: CLWQBDUHBCAEBV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.24, ALogP 3.37, HBA 4, HBD 0, PSA 73.35, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12
InChIKey: RUCGYYIEJGBLLO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Antagonism of [125 I]ET-1 binding to the rat endothelin receptor in vascular smooth muscle VSM-A10 cells.
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 359.41, ALogP 3.2, HBA 5, HBD 2, PSA 101.3, QED 0.74
Compound (SMILES): CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc(NC(C)=O)cc1
InChIKey: CHCCGVXFROEPOZ-GJZGRUSLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 349.46, ALogP 1.22, HBA 4, HBD 3, PSA 78.51, QED 0.68
Compound (SMILES): O=C(COc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)COc1ccc(C(=O)O)cc1
InChIKey: AAUFAGRZNAKLLR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 437.4, ALogP 3.9, HBA 7, HBD 1, PSA 125.2, QED 0.35
Compound (SMILES): CCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: DBBCBZIFZYILRL-FNORWQNLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 236.27, ALogP 2.45, HBA 4, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)N2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JGCHRDUVHNVKAK-AHTKWCMKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 514.6, ALogP 2.43, HBA 7, HBD 3, PSA 130.88, QED 0.28
Compound (SMILES): COc1cccc(Cn2nc(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2OCC(=O)O)c1
InChIKey: NDGZHGVUBFMTQO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125-I] labelled ET-1 endothelin binding to Endothelin B receptor in rat cerebellum
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 464.4, ALogP 3.74, HBA 7, HBD 1, PSA 92.04, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1ccccc1
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 148.16, ALogP 1.78, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N)cccc23)c1C
InChIKey: ZROYYHDKAAJDKF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.37, ALogP 2.83, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): CC(C)(C)NC(=O)C(C1CC1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: SRGKYQVDQPZBLM-PYNWJHIZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 448.55, ALogP 1.46, HBA 6, HBD 3, PSA 121.65, QED 0.33
Compound (SMILES): COc1ccc(CSC[C@H]2C(=O)N[C@@H](CS)C(=O)N2Cc2ccc(OC)cc2)cc1
InChIKey: LXWURXRPEDVFGY-PMACEKPBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.59, ALogP 2.76, HBA 6, HBD 2, PSA 67.87, QED 0.58
Compound (SMILES): COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2CC2CCCCC2)cc1
InChIKey: QAKAOVFKLDKHAW-ROUUACIJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix Metalloprotease-3
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 376.52, ALogP 2.79, HBA 4, HBD 2, PSA 58.64, QED 0.75
Compound (SMILES): O=C1N[C@@H](CS)C(=O)N(Cc2ccc3ccccc3n2)[C@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: NXWURBSVABUFNT-PMACEKPBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 436.49, ALogP 2.51, HBA 6, HBD 2, PSA 105.44, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H](c2ccccc2)O[C@@]23C(=O)c4ccccc4[C@@H]2OC(=O)[C@@H]13
InChIKey: DWMGCZJRQVJTAD-ICFAVFLHSA-N
Target: Phenylalanine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95363
Assay: Compound was evaluated for the inhibitory activity against Staphylococcus aureus phenylalanyl-tRNA synthetase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 494.33, ALogP 5.17, HBA 5, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): O=C(NCCO[N+](=O)[O-])c1cccnc1
InChIKey: LBHIOVVIQHSOQN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 211.18, ALogP 0.02, HBA 5, HBD 1, PSA 94.36, QED 0.42
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
InChIKey: OUGIDAPQYNCXRA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12
InChIKey: VFMMPHCGEFXGIP-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)-mediated coumarin 7-hydroxylation after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): C[C@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
InChIKey: ATCRIOJPQXDFNY-ZETCQYMHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against P236L mutant HIV-1 reverse transcriptase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 306.78, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.45