lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cc2ncnc(Nc3cccc(I)c3)c2cn1
InChIKey: XHAMGUHNIYOUSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.16, ALogP 2.96, HBA 5, HBD 2, PSA 76.72, QED 0.69
Compound (SMILES): C=CC1=CCCC2Cc3nc4nc5ccccc5n4cc3C[C@]12C
InChIKey: TWDPOQQYFSFQOB-CAWMZFRYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.42, ALogP 4.51, HBA 3, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): C[C@H]1CN=C2N(CCCC3CCCCC3)[C@@H](C3CCCCC3)CN21
InChIKey: YZZYEJCCPKEQMT-FXAWDEMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 2497 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.55, ALogP 4.67, HBA 3, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): CNC(=O)Nc1ccc2[nH]c(C(=O)N3CCC(N(C)c4ncccc4NC(C)C)CC3)cc2c1
InChIKey: DZDZUVKYVPSQCK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 463.59, ALogP 3.88, HBA 5, HBD 4, PSA 105.39, QED 0.44
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(C(F)(F)F)cc3)nn12
InChIKey: LMLTXGAUQANHND-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.38, ALogP 5.31, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): Cc1ccc(C(C)C)c(Sc2c(O)cc(-c3ccccc3)oc2=O)c1
InChIKey: CRSGKCGCLQCBQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease at pH 4.7
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.46, ALogP 5.6, HBA 4, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OCc3ccccc3)cc1-2
InChIKey: KUQRKDBYIGIDFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.68, ALogP 8.59, HBA 4, HBD 0, PSA 44.76, QED 0.21
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OC(C)C)cc1-2
InChIKey: AQINYBONKVJPOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 7.8, HBA 4, HBD 0, PSA 44.76, QED 0.29
Compound (SMILES): CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: WIRGEKDFDJEPRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 324.46, ALogP 6.07, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN
InChIKey: UZBPWWSSGCWVFM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 494.6, ALogP 3.51, HBA 8, HBD 2, PSA 115.07, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3snnc3C)CC2C(=O)NO)cc1
InChIKey: JZJWCJQEWXNHBE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 441.49, ALogP -0.12, HBA 9, HBD 2, PSA 142.03, QED 0.48
Compound (SMILES): CC1CCC(CN2C3=NC[C@@H](C4CCCCC4)N3C[C@@H]2C2CCCCC2)CC1
InChIKey: LQWPVDAXOTWZNJ-YVJUOPSFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 385.64, ALogP 5.7, HBA 3, HBD 0, PSA 18.84, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C2CCCCC2)N1CC1CCC(C)CC1
InChIKey: YUFCTXRFOLKQOF-SLMMIHQXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 359.6, ALogP 5.16, HBA 3, HBD 0, PSA 18.84, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C2CCCCC2)N1CCC1CC2CCC1C2
InChIKey: SGIBUXSDRUUCRC-HJJNAQBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 371.61, ALogP 5.16, HBA 3, HBD 0, PSA 18.84, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@H]2C2CCCCC2)N1CC1CCC(C)CC1
InChIKey: YUFCTXRFOLKQOF-FGGKUVOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 359.6, ALogP 5.16, HBA 3, HBD 0, PSA 18.84, QED 0.67
Compound (SMILES): O=C1CC(CCc2ccccc2)(c2ccccc2)OC(O)=C1SCc1ccccc1
InChIKey: RTSWJHRJNZRTNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.54, ALogP 6.16, HBA 4, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): CCCCCC(C)N
InChIKey: VSRBKQFNFZQRBM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonistic activity towards Opioid receptor mu 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 115.22, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: KJIQSUJEJLAYFO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.37, ALogP 4.43, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CCCCc1nc2ccccc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: RRVQUSBAKWVBSF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.83, ALogP 4.94, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CC(C)CN(CCCN1CCN(CCCNc2ccnc3ccccc23)CC1)CC(C)C
InChIKey: FDBZPYUMWJSWJE-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol (MOG) induced beta-hematin formation
Measurement: IC50 = 62300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 439.69, ALogP 4.66, HBA 5, HBD 1, PSA 34.64, QED 0.46
Compound (SMILES): CCCCc1nc2cc(C)ccc2c2nc(-c3ccccc3)nn12
InChIKey: FUILGHGNKWLVDT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.41, ALogP 4.6, HBA 4, HBD 0, PSA 43.08, QED 0.55
Compound (SMILES): C#C[C@]1(OC)CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: JDWCKOQKHQHXFI-XGDDLOTFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.63, ALogP 5.86, HBA 4, HBD 0, PSA 39.42, QED 0.43
Compound (SMILES): Nc1cc2ncnc(Nc3cccc(Cl)c3)c2cn1
InChIKey: HOFPQFNPXSITFY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 271.71, ALogP 3, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): Nc1cc2ncnc(Nc3cccc(F)c3)c2cn1
InChIKey: QFPOOGRVHSRBMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 255.26, ALogP 2.49, HBA 5, HBD 2, PSA 76.72, QED 0.74
Compound (SMILES): COC(=O)CCC(C)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)Cc2cn4c(nc2CC1C[C@H]3O)nc1ccccc14
InChIKey: XHNUHPRFVQHTBU-UWZXIPANSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 545.72, ALogP 4.99, HBA 7, HBD 2, PSA 96.95, QED 0.45
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCCC2CCCCC2)cc1
InChIKey: JWOBTRFVBVCZKU-RXVVDRJESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 369.55, ALogP 4.34, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C)N1C(C)C12CC3CC(CC(C3)C1)C2
InChIKey: FMTWNDZOVDJRKQ-RAPHYUROSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 3641 nM (pChEMBL 5.440000057220459)
Descriptors: MW 343.56, ALogP 4.38, HBA 3, HBD 0, PSA 18.84, QED 0.75
Compound (SMILES): CCCCCC1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C(O)O1
InChIKey: UNXRVLJLRHMNLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 382.53, ALogP 6.11, HBA 4, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): N=C1c2c(O)cccc2Cc2cccc(O)c21
InChIKey: PSXQHDJVYHURTR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 225.25, ALogP 2.42, HBA 3, HBD 3, PSA 64.31, QED 0.55
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CCC2CC3CCC2C3)cc1
InChIKey: UAHVQADOWQFABV-ARFSXWLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.66, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.58
Compound (SMILES): COC(=O)c1cccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)c1
InChIKey: KKNSNXPWJMZQRW-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.53, ALogP 4.12, HBA 5, HBD 1, PSA 74.87, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)C(C)CC1=CC(=O)CCN12
InChIKey: JYYMPZBJCNUICS-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant Steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 227.31, ALogP 3.17, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: SBOUSZPEVGCOIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.72, ALogP 5.7, HBA 4, HBD 0, PSA 43.08, QED 0.43
Compound (SMILES): CCCCCCOC(=O)c1ccc2c(c1)-c1c(OC)cc(C(C)(C)CCCCCC)cc1OC2(C)C
InChIKey: LUKURKKDJASILX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.72, ALogP 8.97, HBA 4, HBD 0, PSA 44.76, QED 0.21
Compound (SMILES): c1ccc2c(c1)nc1nc3c(cn12)CCCC3
InChIKey: FXDBMZOZZXUUTJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 2.76, HBA 3, HBD 0, PSA 30.19, QED 0.59
Compound (SMILES): Cc1cc(C)n2c(n1)nc1ccccc12
InChIKey: XYOLQZGYDSWZLS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 197.24, ALogP 2.5, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)CC3)c2cc1OCCOC
InChIKey: QYQSABYRKQKCSG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 629.76, ALogP 6.12, HBA 9, HBD 1, PSA 107.51, QED 0.19
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OCCOC
InChIKey: UDXGWXKIXRVGSP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.65, ALogP 4.83, HBA 9, HBD 1, PSA 107.51, QED 0.24
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6c5CCN6)cc4)CC3)c2cc1OCCOC
InChIKey: JEHGWHWSGLKJKF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation in MG63 cells in the absence of plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 614.7, ALogP 4.79, HBA 10, HBD 2, PSA 119.54, QED 0.22
Compound (SMILES): c1ccc(-c2nc(SCCCCCn3cccn3)[nH]c2-c2ccccc2)cc1
InChIKey: CMAZWLURLJPZQB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from rat liver
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 388.54, ALogP 5.9, HBA 4, HBD 1, PSA 46.5, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: CZJDJQPIKKCDGV-BPXGVECKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes at Cholecystokinin type A receptor.
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 580.64, ALogP 3.56, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NMCDWZXUPSARHU-RSDFDIFUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand
Measurement: Kd = 3074 nM (pChEMBL 5.510000228881836)
Descriptors: MW 2447.94
Compound (SMILES): O=C1NC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccccc1
InChIKey: GRIDUXWKYXOBJN-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 406.51, ALogP 3.91, HBA 2, HBD 2, PSA 51.37, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AGDKSTMQYUMWBX-LJADHVKFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested in vitro for inhibition of specific [3H]propionyl-CCK-8 binding to cholecystokinin type A receptor in rat pancreatic membranes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 939.04, ALogP 0.24, HBA 11, HBD 11, PSA 345.38, QED 0.04
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3cc(N)ncc23)cc1
InChIKey: DJDLWERONIANEV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 280.34, ALogP 2.42, HBA 6, HBD 2, PSA 79.96, QED 0.77
Compound (SMILES): CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3ccc(CO)cc3[nH]2)CC1
InChIKey: OUNRDFKCBXJLCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.55, ALogP 3.62, HBA 5, HBD 3, PSA 84.49, QED 0.57
Compound (SMILES): CC(C)Nc1cccnc1N(C1CC1)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: FYFDKVGQAJSRPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 417.56, ALogP 4.66, HBA 4, HBD 2, PSA 64.26, QED 0.61
Compound (SMILES): Nc1nc(O)c2[nH]cc(C(CCO)c3cccc(Cl)c3)c2n1
InChIKey: ZKNDJBRLXZZYRL-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 318.76, ALogP 2.41, HBA 5, HBD 4, PSA 108.05, QED 0.59
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCC2CC3CCC2C3)cc1
InChIKey: VQKLFYFQQYOFJU-WJGSZSDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 367.54, ALogP 3.81, HBA 4, HBD 0, PSA 28.07, QED 0.77
Compound (SMILES): CN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: BIMYIIMAPXZIQL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 516.64, ALogP 4.02, HBA 6, HBD 3, PSA 110.43, QED 0.43
Compound (SMILES): O=C1CC(CCc2ccccc2)(c2ccccc2)OC(O)=C1Sc1ccccc1
InChIKey: SXCDIFLDGHLIJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.51, ALogP 6.02, HBA 4, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CC1Cc2cc(Cl)ccc2N2CCC(=O)C=C12
InChIKey: DIDYGJJHMJNMJM-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 247.72, ALogP 3.2, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CCCCc1nc2cccc(Cl)c2c2nc(-c3ccccc3)nn12
InChIKey: CRTBOMPXAAGDCM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.83, ALogP 4.94, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: BMPWLQYHGXNWJS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.27, ALogP 5.59, HBA 4, HBD 0, PSA 43.08, QED 0.47
Compound (SMILES): COC(=O)[C@H]1CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)C3CC[C@@]21C
InChIKey: ICKXOWRCNPMRCS-GCKCTNPTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.62, ALogP 5.63, HBA 5, HBD 0, PSA 56.49, QED 0.44
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CCCC2CCCCC2)cc1
InChIKey: UMIJHKIIVRNJCH-XNMGPUDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 5026 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.67, ALogP 5.9, HBA 4, HBD 0, PSA 28.07, QED 0.51
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CCCC2CCCCC2)cc1
InChIKey: UMIJHKIIVRNJCH-AHKZPQOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 3872 nM (pChEMBL 5.409999847412109)
Descriptors: MW 437.67, ALogP 5.9, HBA 4, HBD 0, PSA 28.07, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CCC2CC3CCC2C3)cc1
InChIKey: UAHVQADOWQFABV-WQYPWUGDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 435.66, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2C(=O)NO)cc1
InChIKey: BSHJFYSJFLAHQN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.51, ALogP 0.98, HBA 6, HBD 2, PSA 116.25, QED 0.54
Compound (SMILES): COCCN(CCOC)C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)C(C(=O)NO)C1
InChIKey: FKPCCEUCLYUJQA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 523.41, ALogP 0.34, HBA 7, HBD 2, PSA 128.72, QED 0.35
Compound (SMILES): CCC(C)N(Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: UCZKNHGSSOPAGH-AGINXVEKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 666.29, ALogP 3.99, HBA 6, HBD 2, PSA 102.06, QED 0.32
Compound (SMILES): CN(c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
InChIKey: LYGQYNYQKUZRDU-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expressing human Melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 610.18, ALogP 2.83, HBA 6, HBD 2, PSA 102.06, QED 0.41
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(OC)cc3)nn12
InChIKey: GWGQYZRMKQHEFF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 322.37, ALogP 3.02, HBA 6, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): Fc1ccc2[nH]cc(CCN3CCC4(CC3)CCN(Cc3ccccc3)C4)c2c1
InChIKey: INONWLYRSOMOJD-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 391.53, ALogP 4.84, HBA 2, HBD 1, PSA 22.27, QED 0.67
Compound (SMILES): Nc1nc(O)c2[nH]cc(C(CCO)C3CCCCC3)c2n1
InChIKey: IDVGTQJRQPROHN-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mus musculus
UniProt: P23492
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4 determined by measuring 3H release from [3H]-inosine
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 290.37, ALogP 2.29, HBA 5, HBD 4, PSA 108.05, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(S(=O)(=O)O)cc2)NC(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JQCIQABIVWYISE-LQWITFIISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested in vitro for inhibition of specific [3H]propionyl-CCK-8 binding to Cholecystokinin type A receptor in rat pancreatic membranes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 987.08, ALogP 1.98, HBA 11, HBD 11, PSA 345.38, QED 0.04
Compound (SMILES): CCCCc1nc2cc(Cl)ccc2c2nc(-c3ccccc3)nn12
InChIKey: ZVVHMFIRNDDYIF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.83, ALogP 4.94, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CC2CCC(C)CC2)cc1
InChIKey: FFYFZLDCFYQWQC-RZMNMVRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.53, ALogP 3.81, HBA 4, HBD 0, PSA 28.07, QED 0.8
Compound (SMILES): CC(CCC(=O)O)[C@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)Cc2cn4c(nc2CC1C[C@H]3O)nc1ccccc14
InChIKey: JCKSLEMGTUWKTP-WGMRAUERSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibition of [125]I-Bolton Hunter Substance P([125]I-BHSP) binding to standard Tachykinin receptor 1 from rat forebrain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.7, ALogP 4.9, HBA 6, HBD 3, PSA 107.95, QED 0.44
Compound (SMILES): N#Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: FTGWAUKCOUBGBU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.24, ALogP 2.1, HBA 4, HBD 2, PSA 81.32, QED 0.64
Compound (SMILES): CCC(=O)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: KGAHUIIBPUKUER-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 282.3, ALogP 2.83, HBA 4, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): CCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: DLRVAHCNVVWDMI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.34, ALogP 3.58, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LSRPJNTWHNCYBF-APQBDJRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 407.6, ALogP 4.59, HBA 4, HBD 0, PSA 28.07, QED 0.71
Compound (SMILES): CCN(c1nc(Cl)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: MIBYYPZYCJTOEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 547.13, ALogP 4.93, HBA 6, HBD 3, PSA 110.43, QED 0.36
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2c2nc(-c3ccc(OC)cc3)nn12
InChIKey: RJBNBAZSSSSPMS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.85, ALogP 4.95, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): Cc1ccccc1SC1=C(O)OC(CCc2ccccc2)(c2ccccc2)CC1=O
InChIKey: GCQQSWCUDQXVGG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 416.54, ALogP 6.33, HBA 4, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(cccc1OC(C)=O)C2
InChIKey: KZVNPJJZMRGJSL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.31, ALogP 2.67, HBA 5, HBD 0, PSA 69.67, QED 0.54
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CZTBHIMDQIEDMY-SOKJOBOLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 4923 nM (pChEMBL 5.309999942779541)
Descriptors: MW 475.72, ALogP 6.15, HBA 4, HBD 0, PSA 28.07, QED 0.49
Compound (SMILES): CN(C)c1ccc(CNc2ncnc3cc(N)ncc23)cc1
InChIKey: GDHQNZFWQPKIKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.36, ALogP 2.29, HBA 6, HBD 2, PSA 79.96, QED 0.77
Compound (SMILES): CCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: CJVSAUCGCNOXQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 596.8, ALogP 3.81, HBA 7, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): CN(C)c1ccccc1CNc1ncnc2cc(N)ncc12
InChIKey: WECXGAPWWABMMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.36, ALogP 2.29, HBA 6, HBD 2, PSA 79.96, QED 0.77
Compound (SMILES): CCc1cc(NCc2nc3c(F)ccc(F)c3o2)c(O)nc1C
InChIKey: IZCCLPQZOODGAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro HIV-1 RT inhibitory activity using rC.dG as template-primer
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.31, ALogP 3.69, HBA 5, HBD 2, PSA 71.18, QED 0.77
Compound (SMILES): CCCC(C)(C)c1ccc(-c2cc(C)ccc2C(C)C)c(O)c1
InChIKey: DZTLWQKJNBRKAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 310.48, ALogP 6.57, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)ccc2C(C)C)c(O)c1
InChIKey: YQFRRDSIYIWKEE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity was determined for Cannabinoid receptor 1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 352.56, ALogP 7.74, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): C[C@](O)(CSc1cccc(NC(=O)CBr)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UTIGFTFHLYIAAT-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 516.34, ALogP 4.39, HBA 5, HBD 3, PSA 102.22, QED 0.37
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: CZJDJQPIKKCDGV-HFLBTKGNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat pancreatic membranes at Cholecystokinin type A receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.64, ALogP 3.56, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): OC1(CNCc2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: HSZOPHZEDKYUMI-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Binding affinity against tachykinin receptor 2 from rat colon.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 381.5, ALogP 3.47, HBA 3, HBD 3, PSA 51.29, QED 0.59
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2c2nc(-c3ccccc3)nn12
InChIKey: PEZCSWMLDAUORD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells.
Measurement: IC50 > 6200 nM (pChEMBL 5.208000183105469)
Descriptors: MW 336.83, ALogP 4.94, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CCCCc1nc2cc(Cl)ccc2c2nc(-c3ccc(OC)cc3)nn12
InChIKey: AFOAUYNWESKTRA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.85, ALogP 4.95, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): Nc1cccc(CC[C@](N)(C(=O)O)C2C[C@@H]2C(=O)O)c1
InChIKey: KPPSLUOLIRJBMU-PFSRQVJMSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 278.31, ALogP 0.7, HBA 4, HBD 4, PSA 126.64, QED 0.57
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC1c3ccccc3-c3ccccc31)N2C
InChIKey: JMAILUWJFFEWNB-XWTATZQWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.46, ALogP 3.8, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): Nc1cc2ncnc(Nc3ccccc3C(F)(F)F)c2cn1
InChIKey: UTTGFVAYAIXJEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.26, ALogP 3.37, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2C(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: LSRPJNTWHNCYBF-NGQJCHFRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.6, ALogP 4.59, HBA 4, HBD 0, PSA 28.07, QED 0.71
Compound (SMILES): Nc1cc2ncnc(Nc3ccc(Br)cc3)c2cn1
InChIKey: YJJIALJNKYISIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 316.16, ALogP 3.11, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): CC(N1C2=NC[C@H](C3CCCCC3)N2C[C@@H]1C1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: QLWHCGAXAKJOIC-AJGUFPNRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 1492 nM (pChEMBL 5.829999923706055)
Descriptors: MW 437.72, ALogP 6.48, HBA 3, HBD 0, PSA 18.84, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1CN2C(=NC[C@@H]2C2CCCCC2)N1C(C)C12CC3CC(CC(C3)C1)C2
InChIKey: MAZRBQBUKHKABG-KWZWIRKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.68, ALogP 5.94, HBA 3, HBD 0, PSA 18.84, QED 0.56
Compound (SMILES): COc1cc(OC)cc(-c2ccc(CC(NC(=O)C3(NC(=O)[C@@H](S)C(C)C)CCCC3)C(=O)O)cc2)c1
InChIKey: SOPZWLYKKXQFNX-CGAIIQECSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibitory activity was tested against Endothelin converting enzyme 1
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 528.67, ALogP 3.87, HBA 6, HBD 4, PSA 113.96, QED 0.33
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: GADRAPGGBTTXBC-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]mibolerone from androgen receptor in intact rat ventral prostate cytosol by competitive binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 348.76, ALogP 3.12, HBA 4, HBD 2, PSA 82.35, QED 0.87
Compound (SMILES): C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: GLYYCVIECUFAOT-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]mibolerone from androgen receptor in intact rat ventral prostate cytosol by competitive binding assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 391.75, ALogP 4.27, HBA 3, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): Cc1ccccc1SC1=C(O)OC(c2ccccc2)(c2ccccc2)CC1=O
InChIKey: XONDPMYEGDQFQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.49, ALogP 5.75, HBA 4, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): O=Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: OLLCEQOMWKKFEW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 254.24, ALogP 2.05, HBA 4, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): Nc1nc(O)c2[nH]cc(C(CC(=O)O)C3CCCCC3)c2n1
InChIKey: DMTWDBYDDANRES-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 304.35, ALogP 2.38, HBA 5, HBD 4, PSA 125.12, QED 0.69
Compound (SMILES): C1CCC([C@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CCC2CC3CCC2C3)CC1
InChIKey: XVHHJJWYEWXZAL-FFVWEAKWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 397.65, ALogP 5.7, HBA 3, HBD 0, PSA 18.84, QED 0.59
Compound (SMILES): CN(C)c1cccc(CNc2ncnc3cc(N)ncc23)c1
InChIKey: NUNYTOSAJZDUSJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 2.29, HBA 6, HBD 2, PSA 79.96, QED 0.77
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCC2)C1
InChIKey: KVYAMGXZFZSPFH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.9, ALogP 2.6, HBA 4, HBD 3, PSA 98.74, QED 0.64
Compound (SMILES): O=C(O)CCC(NC(=O)c1cnc2ccccc2c1)C(=O)NN1CCC2(CCCCC2)CC1
InChIKey: LUVMNBBLMSRSRW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452.56, ALogP 3.28, HBA 5, HBD 3, PSA 111.63, QED 0.59
Compound (SMILES): C[C@](O)(CSc1ccc(NC(=O)CBr)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JILZNWHOJVTEKH-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding Affinity towards Rat Androgen Receptor was determined using [3H]- mibolerone as radioligand.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 516.34, ALogP 4.39, HBA 5, HBD 3, PSA 102.22, QED 0.37
Compound (SMILES): O=C1C=CN2c3ccc(Cl)cc3CCC2C1
InChIKey: MIDWATCAIIMLGJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 233.7, ALogP 2.95, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccnc3)cc2)C(=O)O)CCCC1
InChIKey: UNHFRHXIQSVXSZ-LBAQZLPGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibitory activity was tested against Endothelin converting enzyme 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.61, ALogP 3.24, HBA 5, HBD 4, PSA 108.39, QED 0.42
Compound (SMILES): CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: HOSHMCLHIBIVPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 484.63, ALogP 3.5, HBA 6, HBD 3, PSA 110.43, QED 0.47
Compound (SMILES): CCCCc1nc2cc(Cl)ccc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: UAEQEDBUYPTJIP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.27, ALogP 5.59, HBA 4, HBD 0, PSA 43.08, QED 0.47
Compound (SMILES): O=C1CC(CCCCO)(c2ccccc2)OC(O)=C1SCc1ccccc1
InChIKey: NHXCYIOWTHVCTG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.5, ALogP 4.69, HBA 5, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C1CC(COc2ccccc2)(c2ccccc2)OC(O)=C1SCc1ccccc1
InChIKey: KISLNTMLSCMPHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 418.51, ALogP 5.61, HBA 5, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): Nc1cc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2cn1
InChIKey: BMZXYZGEVIZRKF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 282.26, ALogP 2.26, HBA 7, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): Nc1cc2ncnc(Nc3ccccc3[N+](=O)[O-])c2cn1
InChIKey: FPEUMZRLYARFMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 282.26, ALogP 2.26, HBA 7, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): CCCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: OBTGJZLEVCWWLN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.41