lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)NCCc1c(OCCN(C)C)ccc2ccc(OC)cc12
InChIKey: WXAMYWVNNJTFDS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human Melatonin receptor type 1A expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 344.46, ALogP 2.86, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): Clc1cc(NCc2ccccc2)c2[nH]c3cnccc3c2c1
InChIKey: KGBIDBSDQRROJU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.78, ALogP 4.98, HBA 2, HBD 2, PSA 40.71, QED 0.56
Compound (SMILES): CCOc1ccc2ccc(OC)cc2c1CCNC(=O)CC
InChIKey: HQZXGHPRTWUNPJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human Melatonin receptor type 1A expressed in CHO cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 301.39, ALogP 3.32, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COC(=O)Cc1cccc(CN2C(=O)N(Cc3ccc4[nH]ncc4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: NFLSBSNFRZFUJE-IHIHPJAWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 618.73, ALogP 4.66, HBA 6, HBD 3, PSA 118.99, QED 0.2
Compound (SMILES): NCc1cccc(Cn2ccc3c2C(=O)C(Cc2ccccc2)(Cc2ccccc2)CC3)c1
InChIKey: ZLZGYOUXDLTZOE-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Compound was assayed for binding against the human Bradykinin receptor B2 expressed in CHO cells
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 434.58, ALogP 5.6, HBA 3, HBD 1, PSA 48.02, QED 0.41
Compound (SMILES): Cc1nc2nc(-c3ccccc3)[nH]c(N[C@H](C)c3ccccc3)c-2c1C
InChIKey: UEHRRIBODAEUFE-MRXNPFEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against membranes from yeast cells transformed with human A1 receptor (hA1)
Measurement: IC50 = 1607 nM (pChEMBL 5.789999961853027)
Descriptors: MW 342.45, ALogP 5.37, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): CCN1/C(=C/C=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: OYVFJKVYVDYPFV-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.62, ALogP 6.81, HBA 3, HBD 0, PSA 7.12, QED 0.32
Compound (SMILES): Oc1c(Cl)cc2c3cc[nH]cc-3nc2c1Cl
InChIKey: OALPZEVFJNZQPG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 253.09, ALogP 3.68, HBA 2, HBD 2, PSA 48.91, QED 0.64
Compound (SMILES): O=C(Oc1c(Cl)cc2c3cc[nH]cc-3nc2c1Cl)N1CCOCC1
InChIKey: DHKMNEGHKGCLOW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 366.2, ALogP 3.81, HBA 4, HBD 1, PSA 67.45, QED 0.71
Compound (SMILES): Clc1cc2c3cc[nH]cc-3nc2c(Cl)c1OCC1CCCCC1
InChIKey: NYYUHVYOJVRFSZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 349.26, ALogP 5.93, HBA 2, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): Clc1ccc(Sc2ccccc2)c(NCCN2CCCC2)c1
InChIKey: CJDFKGSZXLSSPD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR assessed as inhibition constant by TR assay
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 332.9, ALogP 5, HBA 3, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4cnccc34)nc21
InChIKey: LUYCFGBPBPYQHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 wild type reverse transcriptase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 370.42, ALogP 3.77, HBA 5, HBD 1, PSA 78.01, QED 0.58
Compound (SMILES): NC(=O)c1cccc(N)c1
InChIKey: GSCPDZHWVNUUFI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 136.15, ALogP 0.37, HBA 2, HBD 2, PSA 69.11, QED 0.55
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccc(CN4CCCC4)c3)nc12
InChIKey: STWIULUGHIVKTP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 320.4, ALogP 2.92, HBA 3, HBD 2, PSA 75.01, QED 0.78
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)N1CCOCC1
InChIKey: KNVZFYPJWMZUTO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.78, ALogP 3.23, HBA 3, HBD 2, PSA 70.25, QED 0.72
Compound (SMILES): CNC(=O)Nc1cc(Cl)cc2c3cc[nH]cc-3nc12
InChIKey: CZZJHJXVGWDXFO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 274.71, ALogP 3.07, HBA 2, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCN1CCCCC1
InChIKey: QCPFOAJQEVJJES-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 396.53, ALogP 5.82, HBA 3, HBD 0, PSA 25.24, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)cc1
InChIKey: RPXXQANJWOBBBM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.43, ALogP 3.2, HBA 6, HBD 3, PSA 115.05, QED 0.66
Compound (SMILES): CC1Cc2[nH]c(=O)c(=O)cc(O)c2CC1C
InChIKey: OMKQPWYZQMJAGE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for the inhibition of [3H]5,7-dichlorokynurenic acid (DCKA) binding to NMDA receptor
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 221.26, ALogP 0.81, HBA 3, HBD 2, PSA 70.16, QED 0.64
Compound (SMILES): O=C1NC(=O)C2(CCOc3ccc(Cl)cc32)C(=O)N1
InChIKey: CLPZLRWZHCGARE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of partially purified calf lens aldose reductase; value ranges from 10E-4 to 10e-5 M
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 280.67, ALogP 0.73, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): O=C1NCC2(CCOc3ccc(Cl)cc32)N1
InChIKey: DCDSPCATMOZRBM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.67, ALogP 1.63, HBA 2, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): O=C1CC2(CCc3ccccc32)C(=O)N1
InChIKey: GOCQZJLHIGURBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.22, ALogP 0.92, HBA 2, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): O=C1NC(=O)C(N2C(=O)c3cccc4cccc(c34)C2=O)N1
InChIKey: UWJQVHWDHTZMOY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity towards partially purified human placenta aldose reductase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.25, ALogP 0.6, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): O=C(O)CC1(CC(=O)O)CCCC1
InChIKey: FWPVKDFOUXHOKQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase; value ranges from 10E-5 to 10E-6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 186.21, ALogP 1.5, HBA 2, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): O=C1NC(=O)C2(CCCC3CCCCC32)N1
InChIKey: AZRUBTVRWBQDIJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 1.55, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C1(CCO2)NC(=O)NC1=O
InChIKey: OQUARXOMEMKTOI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of partially purified calf lens aldose reductase; value ranges from 10E-4 to 10e-5 M
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 1.8, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): Cc1ccc(C)c2c1OCCC21NC(=O)NC1=O
InChIKey: WBCZWGPTCXJGKV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 246.27, ALogP 1.12, HBA 3, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: LYIXMNCFLQPSMJ-JAYDILGYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 682.86, ALogP 2.76, HBA 8, HBD 6, PSA 187.85, QED 0.15
Compound (SMILES): CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: IHHAXMCDSKPMPT-CUTTXCQYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 696.89, ALogP 3.15, HBA 8, HBD 6, PSA 187.85, QED 0.14
Compound (SMILES): N/C(=N\C12CC3CC(CC(C3)C1)C2)Nc1ccccc1[N+](=O)[O-]
InChIKey: METBKYNDHDGJGY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 314.39, ALogP 3.29, HBA 3, HBD 2, PSA 93.55, QED 0.39
Compound (SMILES): CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: MNQDKWZEUULFPX-UHFFFAOYSA-M
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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.59, ALogP 6.25, HBA 3, HBD 0, PSA 7.12, QED 0.37
Compound (SMILES): CNc1cc(Cl)cc2c3cc[nH]cc-3nc12
InChIKey: VJEVFYFCDMIEKE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 231.69, ALogP 3.36, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): CN(C)CCNc1cc(Cl)ccc1Sc1ccccc1
InChIKey: ZNIJIFYHWWRHJN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TryR assessed as inhibition constant by TR assay
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.86, ALogP 4.46, HBA 3, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): COc1ccccc1-c1cc2cnc(N)nc2nc1NC(=O)NC(C)(C)C
InChIKey: DVOMFFXZBJHQPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.43, ALogP 3.2, HBA 6, HBD 3, PSA 115.05, QED 0.66
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCSCC3)c3ccccc23)cc1
InChIKey: ZTUHICMFEBMGTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.54, ALogP 4.24, HBA 5, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C1CCCc2ccccc21
InChIKey: GPHIUMQUEWFRCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.51, ALogP 4.28, HBA 4, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): CCc1cc(-c2cc[nH]n2)c(O)cc1OCCCOc1cccc(CCC(=O)O)c1
InChIKey: XCVSODQIWUUSLQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 410.47, ALogP 4.21, HBA 5, HBD 3, PSA 104.67, QED 0.41
Compound (SMILES): CCc1cc(-c2cc[nH]n2)c(O)cc1OCCCOc1ccccc1CC(=O)O
InChIKey: OPQZAYHGEVEIRY-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.44, ALogP 3.82, HBA 5, HBD 3, PSA 104.67, QED 0.45
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(Br)ccc23)cc1
InChIKey: DUYGSAPQVOBOCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 457.37, ALogP 4.28, HBA 5, HBD 0, PSA 43.7, QED 0.52
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3c(F)cccc23)cc1
InChIKey: OTGOWJVUHCAESM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 396.46, ALogP 3.66, HBA 5, HBD 0, PSA 43.7, QED 0.6
Compound (SMILES): CC(C)(c1cc2cnccc2o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC2CC2)C1
InChIKey: HPNJYSSQMDYJFF-FNJVQNSVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against wild-type HIV-1 protease
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 695.86, ALogP 3.8, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: VVUJHZKOIHQORZ-VCDNNQQPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 757.01, ALogP 3.88, HBA 9, HBD 6, PSA 187.85, QED 0.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)COC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: WLGDNOCWZZOAOT-IIZANFQQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Effective dose was measured on NK1 receptors of guinea pig ileum for maximal contraction in the presence of 3*10e-7 M atropine
Measurement: EC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 710.9, ALogP 0.99, HBA 8, HBD 6, PSA 197.82, QED 0.11
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cnccc3Cl)c2n1
InChIKey: KODFPWIFWLGJSM-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 275.7, ALogP 1.88, HBA 5, HBD 3, PSA 100.71, QED 0.66
Compound (SMILES): Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1
InChIKey: DOHVAKFYAHLCJP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 241.25, ALogP 0.82, HBA 4, HBD 3, PSA 100.45, QED 0.62
Compound (SMILES): CCOc1cccc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ZKXALSMHQSOPKM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.45, ALogP 3.59, HBA 6, HBD 3, PSA 115.05, QED 0.64
Compound (SMILES): CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: VZBILKJHDPEENF-UHFFFAOYSA-M
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.55, ALogP 5.7, HBA 3, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): Nc1cc(Cl)cc2c3cc[nH]cc-3nc12
InChIKey: FABOSUOOKGJVIC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 217.66, ALogP 2.9, HBA 2, HBD 2, PSA 54.7, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc2c3cc[nH]cc-3nc12
InChIKey: AHKKJXWHKFUDGB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.64, ALogP 3.23, HBA 3, HBD 1, PSA 71.82, QED 0.53
Compound (SMILES): COc1cccc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: DXAXMTYXAGATCT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 366.43, ALogP 3.2, HBA 6, HBD 3, PSA 115.05, QED 0.66
Compound (SMILES): CCCc1c(OCCCOc2cc(O)c(-c3cc[nH]n3)cc2CC)ccc2c1OC(C(=O)O)CC2
InChIKey: PIBAZYPPVCPIBO-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 480.56, ALogP 4.92, HBA 6, HBD 3, PSA 113.9, QED 0.33
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(CN4CCOCC4)cc3)nc12
InChIKey: UPZUGQSKDPPDCM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 336.4, ALogP 2.16, HBA 4, HBD 2, PSA 84.24, QED 0.76
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(CN4CCCCC4)cc3)nc12
InChIKey: SLVCHAWPLCGGHZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 334.42, ALogP 3.31, HBA 3, HBD 2, PSA 75.01, QED 0.77
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(CN4CCCC4)cc3)nc12
InChIKey: PQUJOEPQEJMLJQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 320.4, ALogP 2.92, HBA 3, HBD 2, PSA 75.01, QED 0.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: CTTLAZLIKHEYJW-ZIUUJSQJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Effective dose was measured on NK1 receptors of guinea pig ileum for maximal contraction in the presence of 3*10e-7 M atropine
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 723.9, ALogP 0.09, HBA 8, HBD 7, PSA 217.69, QED 0.1
Compound (SMILES): O=C1NC(=O)C2(CCOc3c(Cl)cc(Cl)cc32)N1
InChIKey: LKJWKGASIXMAMT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 287.1, ALogP 1.81, HBA 3, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): CCOc1cc2c(cc1O)C=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: IAPLTZHXXFXFMM-IFWOZUGISA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 328.45, ALogP 4.48, HBA 3, HBD 2, PSA 49.69, QED 0.84
Compound (SMILES): CCc1cc(-c2ccnn2C)c(O)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: VEEMVUYAZMRZOT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 398.51, ALogP 3.79, HBA 7, HBD 2, PSA 101.74, QED 0.5
Compound (SMILES): CN(C)c1cc(Cl)cc2c3cc[nH]cc-3nc12
InChIKey: UXOPJRYPRANAER-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 245.71, ALogP 3.39, HBA 2, HBD 1, PSA 31.92, QED 0.71
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(N[C@@H]3CCCCNC3=O)c2c1C
InChIKey: AWPURNFXMIKEIM-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against membranes from yeast cells transformed with human A1 receptor (hA1)
Measurement: IC50 = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.44, ALogP 3.32, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: RHDRKQCNNGBNHC-XPGKHFPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 456.55, ALogP 3.03, HBA 4, HBD 4, PSA 101.48, QED 0.36
Compound (SMILES): COc1ccc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)cc1OC
InChIKey: DQGNIOCCYYXQHA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the fibroblast growth factor receptor (FGFR1)
Measurement: IC50 = 20250 nM (pChEMBL 4.690000057220459)
Descriptors: MW 396.45, ALogP 3.21, HBA 7, HBD 3, PSA 124.28, QED 0.62
Compound (SMILES): CCc1cc(-c2ccn(C)n2)c(O)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: GNAFBWJEHDMRHQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 398.51, ALogP 3.79, HBA 7, HBD 2, PSA 101.74, QED 0.5
Compound (SMILES): O=C(O)CCc1cccc(OCCCOc2ccc(-c3cc[nH]n3)cc2)c1
InChIKey: QBBQBGHXTVWLAZ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 3.94, HBA 4, HBD 2, PSA 84.44, QED 0.53
Compound (SMILES): NCCCNCCCCCC(=O)NO
InChIKey: BREASWSBOVLQOH-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Danio rerio
UniProt: F1QCV2
Assay: Inhibition of zebrafish HDAC10 (2 to 675 residues) expressed in Escherichia coli BL21(DE3) cells using N-acetylputrescine as substrate preincubated for 10 mins followed by substrate and measured after 45 to 60 mins by liquid chromatography-mass spectrometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 203.29, ALogP -0.01, HBA 4, HBD 4, PSA 87.38, QED 0.24
Compound (SMILES): CCOC(=O)c1cnc2c(C(=O)OCC)cnn2c1N
InChIKey: NXFDIPGZEWOPDX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.27, ALogP 0.66, HBA 8, HBD 1, PSA 108.81, QED 0.82
Compound (SMILES): CCCc1c(CCC(=O)O)cccc1OCCCOc1cc(O)c(-c2cc[nH]n2)cc1CC
InChIKey: QOBONSZOWLLZIW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 452.55, ALogP 5.16, HBA 5, HBD 3, PSA 104.67, QED 0.31
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2c[nH]cn2)c2ccccc2Br)c(Cl)c1
InChIKey: CKEWBVKRLQFWPT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.75, ALogP 5.49, HBA 3, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): O=C1NC(=O)C2(CCSc3ccc(Br)cc32)N1
InChIKey: WALYXUCOJCGJDR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity towards partially purified calf lens aldose reductase; value ranges from 10E-6 - 10E-7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.18, ALogP 1.98, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): O=C1NC(=O)C2(CCSc3ccc(Cl)cc32)N1
InChIKey: GZWXPPVSYXZBMY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity towards partially purified calf lens aldose reductase; value ranges from 10E-6 - 10E-7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.73, ALogP 1.87, HBA 3, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Nc1nc(O)c2[nH]cc([C@H](CC(=O)O)c3cccc(Cl)c3)c2n1
InChIKey: YDWZQOZLILLLMU-SECBINFHSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 332.75, ALogP 2.51, HBA 5, HBD 4, PSA 125.12, QED 0.58
Compound (SMILES): O=C1NC(=O)C2(CCOc3ccc(-c4ccccc4)cc32)N1
InChIKey: WKIQDDVXHXRMLP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 2.17, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CSCOC1(C)COC(C)(CC(=O)O)C1
InChIKey: XDWCWQQZBZYMIS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.32, ALogP 1.74, HBA 4, HBD 1, PSA 55.76, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: GJCOFIVXYUMIQK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 428.87, ALogP 4.36, HBA 5, HBD 1, PSA 88.85, QED 0.62
Compound (SMILES): CC1=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C(c2ccccc2Cl)/C1=C(\O)OCC1CCCO1
InChIKey: YIXDISNOXXWEJR-SLEBQGDGSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 587.05, ALogP 4.48, HBA 9, HBD 1, PSA 131.8, QED 0.37
Compound (SMILES): CC1=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C(c2ccccc2C(F)(F)F)/C1=C(\O)OCC1CCCCO1
InChIKey: WMCZYQALENMCCM-ZZIIXHQDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 634.63, ALogP 5.24, HBA 9, HBD 1, PSA 131.8, QED 0.32
Compound (SMILES): CCc1cc(-c2cc[nH]n2)c(O)cc1OCCCCCC(C)(C)c1nnn[nH]1
InChIKey: JIYHQMZYWBIOQS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]Leukotriene B4 binding to human PMN
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 384.48, ALogP 3.77, HBA 6, HBD 3, PSA 112.6, QED 0.46
Compound (SMILES): CNC(=O)c1cccc(C(=O)C(Nc2ccc(C)cc2Cl)c2ccccc2Br)c1
InChIKey: HQOYUPJGPHPFDA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 471.78, ALogP 5.81, HBA 3, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): Cc1ccc(NC(C(=O)Cc2ccncc2)c2ccccc2Br)c(Cl)c1
InChIKey: GLVPGJZRNLXKMM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.75, ALogP 5.77, HBA 3, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2ccc(F)cc2)c2ccccc2Br)c(Cl)c1
InChIKey: QOVHGLIJIXUJSP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.77, ALogP 6.91, HBA 2, HBD 1, PSA 29.1, QED 0.42
Compound (SMILES): O=C1CC2(CCCc3ccccc32)C(=O)N1
InChIKey: JCOJMEOKLQHGIF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.25, ALogP 1.31, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C1CC2(CCCc3ccccc32)CN1
InChIKey: LDOLUWJSBOPVET-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.27, ALogP 1.78, HBA 1, HBD 1, PSA 29.1, QED 0.68
Compound (SMILES): Cc1cc(C)c2c(c1)C1(CCO2)NC(=O)NC1=O
InChIKey: BYFIQXGIDZTPHX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 246.27, ALogP 1.12, HBA 3, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): Oc1[nH]cnc2c(Cc3ccccc3)cnc1-2
InChIKey: QNBBIHMYZYWMII-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 225.25, ALogP 2.21, HBA 3, HBD 2, PSA 61.8, QED 0.7
Compound (SMILES): O=C1NC(=O)C2(CCOc3cc(C(F)(F)F)ccc32)N1
InChIKey: BJHAKSQNTPXVCV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.21, ALogP 1.52, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): O=C1NC(=O)C2(CCOc3ccc(Oc4ccccc4)cc32)N1
InChIKey: RFBRMRMSLBQGSX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.31, ALogP 2.3, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): NC(=O)c1ccc2c(c1)C1(CCO2)NC(=O)NC1=O
InChIKey: NJWYFNDPTHFSEA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of partially purified calf lens aldose reductase; value ranges from 10E-4 to 10e-5 M
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 261.24, ALogP -0.4, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): O=C(CCc1ccncc1)C(Nc1ccc(Cl)cc1Cl)c1ccccc1Br
InChIKey: AUGIDTNFOJJKQB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 464.19, ALogP 6.51, HBA 3, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): O=C1NC(=O)C2(CCC(C(=O)O)c3ccccc32)N1
InChIKey: BVWAZNVHBPREMK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 260.25, ALogP 0.68, HBA 3, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): O=C1NC(=O)C2(CCOc3c(Cl)cccc32)N1
InChIKey: NTWPJBAOKYDGLK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 252.66, ALogP 1.16, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): CCc1ccccc1NC(=N)Nc1ccccc1CC
InChIKey: AJNXCTFYCKDBPU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 267.38, ALogP 4.27, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): O=C(CCc1ccncc1)C(Nc1ccccc1Cl)c1ccccc1Br
InChIKey: KQVBOEIUNJNDAK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 7334 nM (pChEMBL 5.130000114440918)
Descriptors: MW 429.75, ALogP 5.85, HBA 3, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC(CC)(CC)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: IYBJSRHJCBIAAN-PBULFYHOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Compound was tested for inhibition against V2 vasopressin receptor in pig renal medullary membrane preparations.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1124.4
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha
Measurement: IC50 = 44.98 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(N[C@@H]3Cc4ccccc4[C@H]3O)c2c1C
InChIKey: AQAMSAQCNMJLLH-UYAOXDASSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against membranes from yeast cells transformed with human A1 receptor (hA1)
Measurement: IC50 = 1696 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.46, ALogP 4.31, HBA 4, HBD 3, PSA 73.83, QED 0.5
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(NCCCN3CCCC3=O)c2c1C
InChIKey: FTDNIQQHNNWDPP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against membranes from yeast cells transformed with human A1 receptor (hA1)
Measurement: IC50 = 5647 nM (pChEMBL 5.25)
Descriptors: MW 363.47, ALogP 3.67, HBA 4, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): Cc1cc(Cl)cc2c1OCCC21NC(=O)NC1=O
InChIKey: SYRXXNSCPXMVRS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 266.68, ALogP 1.47, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): N=C(Nc1ccccc1I)Nc1ccccc1/C=C/c1ccccc1
InChIKey: UWASDHOKGCWWPG-CCEZHUSRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 439.3, ALogP 5.92, HBA 1, HBD 3, PSA 47.91, QED 0.2
Compound (SMILES): CCOc1cc2c(cc1O)C/C(=N\NS(=O)(=O)c1ccc(C)cc1)CC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: NDRMEACVVISUKP-MRVQHDJWSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 512.67, ALogP 4.65, HBA 6, HBD 3, PSA 108.22, QED 0.51
Compound (SMILES): Cc1ccccc1C(Nc1ccc(Cl)cc1Cl)C(=O)c1cccc(O)c1
InChIKey: YWEGKDZLNZDAPT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.28, ALogP 6.04, HBA 3, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CCc1ccc(NC(=N)Nc2ccc(CC)cc2)cc1
InChIKey: DXGARAMIKHFTJV-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: Sodium channel block, determined by % block of [14C]guanidinium flux in CHO line expressing rat type IIA sodium channels derived from rat brain
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 267.38, ALogP 4.27, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): O=C(O)C1CCSc2cc(Cl)c(Cl)cc21
InChIKey: UPLSQALLBFGVAY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 263.15, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=C(O)C1CCSc2ccc(Cl)cc21
InChIKey: AMFASVCOYUCOTL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 228.7, ALogP 3, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): COc1ccc(C(=O)C(Nc2ccc(Cl)cc2Cl)c2ccccc2C)cc1OC
InChIKey: CBJPBRZXQFWNOI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.33, ALogP 6.36, HBA 4, HBD 1, PSA 47.56, QED 0.44
Compound (SMILES): COc1ccc(C(=O)C(Nc2ccc(Cl)cc2Cl)c2ccccc2C)cc1O
InChIKey: OOJDWFNZMDXOKN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 416.3, ALogP 6.05, HBA 4, HBD 2, PSA 58.56, QED 0.48
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2ccncc2)c2ccccc2C)c(C(F)(F)F)c1
InChIKey: LKQIIIZDHHYDSW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 412.45, ALogP 6.07, HBA 3, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): COc1cccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
InChIKey: UVCYZCWBCCZIRY-LEOXJPRUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 469.58, ALogP 3.23, HBA 5, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: TWWMJINRMNPUGZ-ZPKNHPDFSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition constant for inhibition of alpha-chymotrypsin by the UV light
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 415.45, ALogP 4.19, HBA 6, HBD 1, PSA 97.19, QED 0.34
Compound (SMILES): COc1cccc(OC)c1C(Nc1ccc(C)cc1Cl)C(=O)CCc1ccncc1
InChIKey: OHZCUVCSIVLPOA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.93, ALogP 5.42, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): CC1CCC2(NC(=O)NC2=O)c2ccccc21
InChIKey: GESXUBZPRMAWQL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 1.62, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CC1CCc2ccccc2C12NC(=O)NC2=O
InChIKey: JWSJBOYHIMGMRF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 1.3, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): Cc1ccc(C(Nc2ccc(C)cc2Cl)C(=O)CCc2ccncc2)cc1
InChIKey: XJCCBILBHUUZJE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.9, ALogP 5.71, HBA 3, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): Cc1cc(N)ccc1NC(=N)Nc1ccc(N)cc1C
InChIKey: HEQWVPLGKMEJCN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 269.35, ALogP 2.93, HBA 3, HBD 5, PSA 99.95, QED 0.33
Compound (SMILES): Cc1cc(N)ccc1/N=C(/N)Nc1cccc(O)c1
InChIKey: HHJKYDLKRGBEDC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 256.31, ALogP 2.34, HBA 3, HBD 4, PSA 96.66, QED 0.38
Compound (SMILES): CONC(=O)[C@H](NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
InChIKey: AQMAERLRGBNCSB-PGPFONJOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for 50% irreversible inhibition of HIV-1 protease; value ranges from 10-50
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 618.69, ALogP 0.91, HBA 8, HBD 5, PSA 194.14, QED 0.12
Compound (SMILES): N=C(Nc1ccccc1-c1ccccc1)Nc1cccc2ccccc12
InChIKey: MFNVQXXBOMHUHH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 337.43, ALogP 5.97, HBA 1, HBD 3, PSA 47.91, QED 0.32