lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCc1cccc(-c2cnc3ncc(-c4cn[nH]c4)cn23)c1
InChIKey: HKRFISXYDMQYIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 291.31, ALogP 2.28, HBA 5, HBD 2, PSA 79.1, QED 0.61
Compound (SMILES): c1cc(CN2CCOCC2)cc(-c2cnc3ncc(-c4cn[nH]c4)cn23)c1
InChIKey: FCENIBDOOHPIED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 360.42, ALogP 2.62, HBA 6, HBD 1, PSA 71.34, QED 0.61
Compound (SMILES): c1cc(-c2cnc3ncc(-c4cn[nH]c4)cn23)ccc1CN1CCOCC1
InChIKey: SPHBXAGKJZTRQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 360.42, ALogP 2.62, HBA 6, HBD 1, PSA 71.34, QED 0.61
Compound (SMILES): NC(=O)c1ccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)cc1
InChIKey: TUDJRPKDRCZAMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.31, ALogP 1.89, HBA 5, HBD 2, PSA 101.96, QED 0.6
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cn[nH]c3)sc12
InChIKey: BXSPHELRNIKWCY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 359.41, ALogP 2.65, HBA 6, HBD 2, PSA 100.21, QED 0.73
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(C)c3)sc12
InChIKey: FMPFRHFXEJRKAA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.44, ALogP 2.66, HBA 7, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(C(F)(F)F)c4)c3)sc12
InChIKey: CEABWOSUDRMZCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 517.53, ALogP 5.19, HBA 7, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12
InChIKey: PSNVIISERJCVSC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.53, ALogP 4.31, HBA 7, HBD 1, PSA 89.35, QED 0.44
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]12C
InChIKey: QVCXDBCRBHXXAD-WFVGHVPHSA-N
Target: Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16543
Assay: Disruption of His-tagged full length HSP90 (unknown origin)/GST-tagged Cdc37 (unknown origin) measured after 1 hr by HTRF method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 540.74, ALogP 8.36, HBA 4, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): NC(=O)c1cccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)c1
InChIKey: QKYNJTSAZMOLFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.31, ALogP 1.89, HBA 5, HBD 2, PSA 101.96, QED 0.6
Compound (SMILES): Nc1cccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)c1
InChIKey: IZMRSQDIWPRDRS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.3, ALogP 2.37, HBA 5, HBD 2, PSA 84.89, QED 0.55
Compound (SMILES): Nc1ccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)cc1
InChIKey: SFEQDSLGRTWLNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 276.3, ALogP 2.37, HBA 5, HBD 2, PSA 84.89, QED 0.55
Compound (SMILES): OCc1ccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)cc1
InChIKey: QSYMUIKQHRJXLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 291.31, ALogP 2.28, HBA 5, HBD 2, PSA 79.1, QED 0.61
Compound (SMILES): c1c[nH]c(-c2cnc3cnc(-c4cn[nH]c4)cn23)c1
InChIKey: FCNIHLLVHBVUOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 250.27, ALogP 2.11, HBA 4, HBD 2, PSA 74.66, QED 0.57
Compound (SMILES): c1ccc2c(-c3cnc4cnc(-c5cn[nH]c5)cn34)c[nH]c2c1
InChIKey: ZCWUDZOATSSBCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 300.32, ALogP 3.27, HBA 4, HBD 2, PSA 74.66, QED 0.53
Compound (SMILES): CC(C)N(Cc1ccccc1)c1ccc(N2CCN(CC[C@H](NC(=O)C3CCCCC3)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: NXOZYOOITBBZJZ-DHUJRADRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated GTPgammaS binding by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 8.07, HBA 4, HBD 1, PSA 38.82, QED 0.24
Compound (SMILES): CC(=O)N(c1ccc(N2CCN(CC[C@H](NC(=O)C3CCCCC3)c3ccc(C(F)(F)F)cc3)CC2)cc1)C(C)C
InChIKey: NBGUQDBBLYVDDA-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated GTPgammaS binding by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.72, ALogP 6.42, HBA 4, HBD 1, PSA 55.89, QED 0.38
Compound (SMILES): COC(=O)C1(Cc2ccccc2)CCN(CC[C@H](NC(=O)C2CCC2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: UBWCMWMCMLDEKJ-VWLOTQADSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated GTPgammaS binding by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.6, ALogP 5.55, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): O=C(N[C@@H](CCN1CCC(CO)(Cc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1)C1CCC1
InChIKey: LCFYNQQFENYVJT-VWLOTQADSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated GTPgammaS binding by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.59, ALogP 5.37, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): COc1c(O)c2c(=O)cc(C)oc2c2c(OC)cc(O)cc12
InChIKey: XFDCSEFARMXOMI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated drug efflux expressed in human NCI-H460 cells
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 302.28, ALogP 2.68, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): CCCc1cc(=O)c2c(OC)cc3cc(O)cc(OC)c3c2o1
InChIKey: QUPYOVWNMKVWDO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2-mediated drug efflux expressed in human NCI-H460 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 314.34, ALogP 3.62, HBA 5, HBD 1, PSA 68.9, QED 0.74
Compound (SMILES): COc1cc([C@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@@H](C)[C@H]2C)ccc1O
InChIKey: GMXMKSFJQLFOSO-SRRICDNISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 344.41, ALogP 4.2, HBA 5, HBD 2, PSA 68.15, QED 0.87
Compound (SMILES): O=C(CCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIKey: HLLIYIYAIMQTMY-RQTGWUMVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: Inhibition of Escherichia coli beta-galactosidase
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 545.7, ALogP -1.74, HBA 9, HBD 8, PSA 183.49, QED 0.09
Compound (SMILES): c1cc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)ccn1
InChIKey: HLBXXMCQDOXZFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.28, ALogP 2.18, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): c1ccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)cc1
InChIKey: SSEDJHRXYXJCIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 261.29, ALogP 2.79, HBA 4, HBD 1, PSA 58.87, QED 0.6
Compound (SMILES): Cc1[nH]ncc1-c1cn2c(-c3cn[nH]c3)cnc2cn1
InChIKey: BAGPVKSOPBQXMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 265.28, ALogP 1.82, HBA 5, HBD 2, PSA 87.55, QED 0.58
Compound (SMILES): Nc1ccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)cc1
InChIKey: QZIUMBZWRKIMHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 276.3, ALogP 2.37, HBA 5, HBD 2, PSA 84.89, QED 0.55
Compound (SMILES): COC(=O)C1(Cc2ccccc2)CCN(CC[C@H](NC(=O)C2CCC2)c2cccc3ccccc23)CC1
InChIKey: VUJNAFHGPRIXFY-LJAQVGFWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated GTPgammaS binding by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.67, ALogP 5.69, HBA 4, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): CC(=O)n1cc(Nc2ccc(I)cc2F)c(C(=O)O)c1
InChIKey: BBYBHDRRGQXNPK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 388.14, ALogP 3.33, HBA 4, HBD 2, PSA 71.33, QED 0.79
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3Cl)CC2)ncc1Br
InChIKey: FSWQPMBPANILIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 605.95, ALogP 4.9, HBA 8, HBD 2, PSA 134.23, QED 0.39
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C#N)cc3Cl)CC2)ncc1Br
InChIKey: ZDAFGILEEKZUGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 551.88, ALogP 6.12, HBA 7, HBD 1, PSA 97.86, QED 0.39
Compound (SMILES): CC(=O)n1cc(C(=O)O)c(Nc2ccc(I)cc2F)c1C
InChIKey: HOQFZWQLDDQXCE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 402.16, ALogP 3.64, HBA 4, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): CC(=O)n1cc(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c1
InChIKey: KCFRQOFHZLOFQG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.2, ALogP 2.29, HBA 6, HBD 3, PSA 92.59, QED 0.36
Compound (SMILES): CC(=O)n1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c1C
InChIKey: XWAYMTRYOPGTQN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.23, ALogP 2.6, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): CC(=O)c1cc(C(=O)O)c(Nc2ccc(I)cc2F)n1C
InChIKey: UFESGHZZXNELFW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.16, ALogP 3.41, HBA 4, HBD 2, PSA 71.33, QED 0.61
Compound (SMILES): CC(=O)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C
InChIKey: WRHOGNMBUWCIAC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.23, ALogP 2.37, HBA 6, HBD 3, PSA 92.59, QED 0.26
Compound (SMILES): CC(=O)c1cc(C(=O)NOCCCO)c(Nc2ccc(I)cc2F)n1C
InChIKey: ACMFHCYKNJMZTC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 475.26, ALogP 2.76, HBA 6, HBD 3, PSA 92.59, QED 0.24
Compound (SMILES): O=C(NCc1cc(-c2ccc(=O)n(CCCN3CCCC3)n2)ccc1Cl)c1ccccc1
InChIKey: YKFRPLLGVLWXCN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.97, ALogP 3.98, HBA 5, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=C(NCc1cc(-c2ccc(=O)n(CCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)ccc1Cl)c1ccccc1
InChIKey: MMMLFJAXXVWJKE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 610.08, ALogP 5.72, HBA 6, HBD 1, PSA 70.47, QED 0.26
Compound (SMILES): O=C(NCc1cc(-c2ccc(=O)n(CCCN3CCC(N4CCCC4=O)CC3)n2)ccc1Cl)c1ccccc1
InChIKey: POLJARPEQBFLGX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 548.09, ALogP 3.97, HBA 6, HBD 1, PSA 87.54, QED 0.44
Compound (SMILES): O=C(NCc1cc(-c2ccc(=O)n(CCCN3CCC(N4CCCC4=O)CC3)n2)ccc1Cl)c1ccc(F)cc1
InChIKey: PQDLIGCMGDLQDY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 566.08, ALogP 4.11, HBA 6, HBD 1, PSA 87.54, QED 0.42
Compound (SMILES): Cn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(Cl)c(CNC(=O)c5ccccc5)c4)ccc3=O)CC2)c2cc(Cl)ccc21
InChIKey: ZJXORVFCSQEKCZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 645.59, ALogP 5.53, HBA 8, HBD 1, PSA 94.16, QED 0.23
Compound (SMILES): Cn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)ccc3=O)CC2)c2cc(Cl)ccc21
InChIKey: BAZBDQIGUTVYRQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 663.58, ALogP 5.67, HBA 8, HBD 1, PSA 94.16, QED 0.22
Compound (SMILES): Cn1c(=O)n(C2CCN(CCCn3nccc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21
InChIKey: LWFRBSJHBRLMJP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 663.58, ALogP 5.67, HBA 8, HBD 1, PSA 94.16, QED 0.22
Compound (SMILES): Cn1c(=O)n(C2CCN(CCCn3cncc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21
InChIKey: UUSUCXDJVSXCBL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 663.58, ALogP 5.67, HBA 8, HBD 1, PSA 94.16, QED 0.22
Compound (SMILES): Cn1c(=O)n(C2CCN(CCCn3ccnc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c2cc(Cl)ccc21
InChIKey: MNEPYBOQUOAGHK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 663.58, ALogP 5.67, HBA 8, HBD 1, PSA 94.16, QED 0.22
Compound (SMILES): c1cnc2nc(-c3nccs3)[nH]c2c1
InChIKey: CPOBOOMYLCNITO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.24, ALogP 2.08, HBA 4, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1ccccc1
InChIKey: BHKPHCKISVSDGV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 249.27, ALogP 3.45, HBA 3, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccccc1
InChIKey: YGICLPNGPGZANM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 134.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 248.28, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=S(=O)(Oc1cccc2cccnc12)c1ccccc1
InChIKey: AHNVDMNIJVXKML-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 285.32, ALogP 3, HBA 4, HBD 0, PSA 56.26, QED 0.69
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3Cl)CC2)ncc1Br
InChIKey: XDNJNMGRILDNGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 569.89, ALogP 5.35, HBA 7, HBD 2, PSA 117.16, QED 0.39
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(=O)O)cc3Cl)CC2)ncc1Br
InChIKey: ACDHMYCDBLZDSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 570.88, ALogP 5.95, HBA 7, HBD 2, PSA 111.37, QED 0.36
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)nc2)CC1
InChIKey: CWVSGHVVKAFRPJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 394.3, ALogP 4.35, HBA 4, HBD 0, PSA 45.67, QED 0.77
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2CN(c2ncc4ccc(F)cc4n2)CC3)c1
InChIKey: NWJKCXUCJNGHMP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R by FLIPR assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CCC(C2)N3c2ncc3ccc(F)cc3n2)c1
InChIKey: LYSXRGSKWCNKHT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R by FLIPR assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): CC(=O)c1cc(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C
InChIKey: CVWGXRGATRNFPQ-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.26, ALogP 1.73, HBA 7, HBD 4, PSA 112.82, QED 0.25
Compound (SMILES): CC(=O)c1cc(C(=O)NOC[C@@H](O)CO)c(Nc2ccc(I)cc2F)n1C
InChIKey: CVWGXRGATRNFPQ-NSHDSACASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 491.26, ALogP 1.73, HBA 7, HBD 4, PSA 112.82, QED 0.25
Compound (SMILES): CC(=O)c1cc(C(=O)NOC(CO)CO)c(Nc2ccc(I)cc2F)n1C
InChIKey: RIMOLPWIINBFAW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 491.26, ALogP 1.73, HBA 7, HBD 4, PSA 112.82, QED 0.25
Compound (SMILES): CC(=O)c1cc(C(=O)NCCCO)c(Nc2ccc(I)cc2F)n1C
InChIKey: PDOUTEFXQAGLBZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.26, ALogP 2.83, HBA 5, HBD 3, PSA 83.36, QED 0.34
Compound (SMILES): CC(=O)c1c(Cl)c(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C
InChIKey: QNOSXWRXEWRKNE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 495.68, ALogP 3.02, HBA 6, HBD 3, PSA 92.59, QED 0.24
Compound (SMILES): O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)c(F)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: SRRSZNHVURYSOR-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 546.91, ALogP 5.71, HBA 6, HBD 2, PSA 95.42, QED 0.4
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: VFNQJZHNHMUBID-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 528.92, ALogP 5.57, HBA 6, HBD 2, PSA 95.42, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)c(F)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: WPHUOGQIPMUSNW-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 546.91, ALogP 5.71, HBA 6, HBD 2, PSA 95.42, QED 0.4
Compound (SMILES): O=C(Nc1nccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: SXVKIMCWFQAXPM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 249.25, ALogP 2.3, HBA 5, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: SGRNBEGQBHHKMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR-alpha expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.4
Compound (SMILES): CSc1ccc(Oc2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)cc1
InChIKey: LTHROSCZBPRQEK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.51, ALogP 3.76, HBA 5, HBD 0, PSA 45.67, QED 0.75
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Oc3ccccc3)nc2)CC1
InChIKey: OLELQSFJQQFHFK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 325.41, ALogP 3.04, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Oc3cccc(C#N)c3)nc2)CC1
InChIKey: ZRSFIHHNRGUDJN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.42, ALogP 2.91, HBA 5, HBD 0, PSA 69.46, QED 0.85
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Oc3ccc(F)cc3)nc2)CC1
InChIKey: SFWADPRZACXNIG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.4, ALogP 3.18, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCN(C2CC2)CC1
InChIKey: DBOUZZFMKFAPLE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 341.39, ALogP 2.93, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CC[C@@H]2CN(c2ncc4ccc(F)cc4n2)C3)c1
InChIKey: HOYBQVJXWRSLLT-FXAWDEMLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R by FLIPR assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 457.51, ALogP 3.4, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CC[C@H]2CN(c2ncc4ccc(F)cc4n2)C3)c1
InChIKey: HOYBQVJXWRSLLT-XLIONFOSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R by FLIPR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 457.51, ALogP 3.4, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@@H]3CC[C@H]2CN3c2ncc3ccc(F)cc3n2)c1
InChIKey: VLRGMTITSWMHEW-PMACEKPBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R by FLIPR assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CC[C@@H]2CN3c2ncc3ccc(F)cc3n2)c1
InChIKey: VLRGMTITSWMHEW-WOJBJXKFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R by FLIPR assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): CC(=O)c1c(Cl)c(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C
InChIKey: KMEPHBWIHCXVBJ-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 525.7, ALogP 2.38, HBA 7, HBD 4, PSA 112.82, QED 0.24
Compound (SMILES): CC(=O)c1c(Cl)c(C(=O)NOC[C@@H](O)CO)c(Nc2ccc(I)cc2F)n1C
InChIKey: KMEPHBWIHCXVBJ-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 525.7, ALogP 2.38, HBA 7, HBD 4, PSA 112.82, QED 0.24
Compound (SMILES): CC(=O)c1c(F)c(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C
InChIKey: OFRNQBJOWHENNK-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 509.25, ALogP 1.87, HBA 7, HBD 4, PSA 112.82, QED 0.25
Compound (SMILES): CC(=O)c1c(F)c(C(=O)NOC[C@@H](O)CO)c(Nc2ccc(I)cc2F)n1C
InChIKey: OFRNQBJOWHENNK-JTQLQIEISA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 509.25, ALogP 1.87, HBA 7, HBD 4, PSA 112.82, QED 0.25
Compound (SMILES): CC(=O)c1cc(C(=O)N2CC(O)C2)c(Nc2ccc(I)cc2F)n1C
InChIKey: VXNQKYVWQDMTFL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.24, ALogP 2.53, HBA 5, HBD 2, PSA 74.57, QED 0.55
Compound (SMILES): Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)c(Cl)c2)nc1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: HRAUTHVDGDEUDU-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 542.94, ALogP 5.88, HBA 6, HBD 2, PSA 95.42, QED 0.39
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)c(Cl)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: MIYIDWPFDUCKKY-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 563.36, ALogP 6.22, HBA 6, HBD 2, PSA 95.42, QED 0.36
Compound (SMILES): CCc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)c(Cl)c2)nc1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: NLJGONGPOFDMMI-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 556.97, ALogP 6.13, HBA 6, HBD 2, PSA 95.42, QED 0.35
Compound (SMILES): CCCc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)c(Cl)c2)nc1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: DOKGKJDLDGCVES-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 571, ALogP 6.52, HBA 6, HBD 2, PSA 95.42, QED 0.31
Compound (SMILES): Cc1ccc(Br)c2c(C#N)cc(C(=O)C3CC3)n12
InChIKey: NFZYOSOZVKIONF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR autophosphorylation expressed in Sf9 cells DELFIA assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 303.16, ALogP 3.47, HBA 3, HBD 0, PSA 45.27, QED 0.8
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3)nc2)CC1
InChIKey: DPMUEYLHARHGHU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 359.86, ALogP 3.69, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Oc3cccc(Cl)c3)nc2)CC1
InChIKey: XLMIUBHBSRXMGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 359.86, ALogP 3.69, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Oc3ccccc3Cl)nc2)CC1
InChIKey: ZPSZTRJCIUSPSL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 359.86, ALogP 3.69, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(c1ccc(Oc2ccccc2Cl)nc1)N1CCN(C2CCCC2)CC1
InChIKey: WBUJRPYLMQIPEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCCNCC1
InChIKey: DJBQOVQBHHGGBX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.35, ALogP 2.45, HBA 4, HBD 1, PSA 54.46, QED 0.95
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CC[C@@H]2CCN3c2ncc3ccc(F)cc3n2)c1
InChIKey: DVESWXHEJYNRLH-WOJBJXKFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R by FLIPR assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CC[C@H]2CCN3c2ncc3ccc(F)cc3n2)c1
InChIKey: DVESWXHEJYNRLH-PMACEKPBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R by FLIPR assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): O=C(c1cc(Cl)ccc1-n1nccn1)N1C[C@@H]2C[C@H](C1)N(c1ncc3cc(F)ccc3n1)C2
InChIKey: HVXSUZLOKRFHBC-KBXCAEBGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2R
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 463.9, ALogP 3.35, HBA 7, HBD 0, PSA 80.04, QED 0.46
Compound (SMILES): CC(=O)c1cc(C(=O)N2CC(N)C2)c(Nc2ccc(I)cc2F)n1C
InChIKey: XAFMIDMQPXYJKC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.26, ALogP 2.5, HBA 5, HBD 2, PSA 80.36, QED 0.55
Compound (SMILES): CC(=O)c1cc(C(=O)N2CC[C@@H](O)C2)c(Nc2ccc(I)cc2F)n1C
InChIKey: HOHLPTJEIQIUPM-GFCCVEGCSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by cascade assay method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.27, ALogP 2.92, HBA 5, HBD 2, PSA 74.57, QED 0.53
Compound (SMILES): N#Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)c(Cl)c2)nc1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: CCPLICZIFKBRSK-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 > 898 nM (pChEMBL 6.046999931335449)
Descriptors: MW 553.93, ALogP 5.44, HBA 7, HBD 2, PSA 119.21, QED 0.4
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)ns1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: MRIDPPRWELMJNF-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 529.9, ALogP 4.96, HBA 7, HBD 2, PSA 108.31, QED 0.45
Compound (SMILES): O=C(Nc1ccn(-c2cccc(C(F)(F)F)c2F)n1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: HCIHBTOBAAKNSX-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 > 811 nM (pChEMBL 6.091000080108643)
Descriptors: MW 511.86, ALogP 4.63, HBA 6, HBD 2, PSA 100.35, QED 0.48
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(Cl)c2)c(F)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: VHSHOIKJTWHSIR-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 513.35, ALogP 5.34, HBA 6, HBD 2, PSA 95.42, QED 0.48
Compound (SMILES): O=C1/C(=C/c2ccccc2O)Oc2cc(O)ccc21
InChIKey: WEEYRFRNWMFAKW-AUWJEWJLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorimetry
Measurement: IC50 = 11550 nM (pChEMBL 4.940000057220459)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): CN1CCCN(C(=O)c2ccc(Oc3ccc(F)cc3)nc2)CC1
InChIKey: OXDNXVGNFJXACF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 329.38, ALogP 2.79, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): CCN1CCCN(C(=O)c2ccc(Oc3ccc(F)cc3)nc2)CC1
InChIKey: ZFYKJSQWUSNBKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 343.4, ALogP 3.18, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCCN(C2CC2)CC1
InChIKey: ZAQDFHIRFSOUNU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 355.41, ALogP 3.32, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=C(c1ccc(Oc2cccc(F)c2)nc1)N1CCCN(C2CC2)CC1
InChIKey: GKJUZPFUCPYNSW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.41, ALogP 3.32, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=C(c1ccc(Oc2cccc(F)c2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: TYYPWLNLMMRCKN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled astemizole from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): NC1CCCCCC1
InChIKey: VXVVUHQULXCUPF-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 113.2, ALogP 1.67, HBA 1, HBD 1, PSA 26.02, QED 0.47
Compound (SMILES): NC1CCCCCCC1
InChIKey: HSOHBWMXECKEKV-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 127.23, ALogP 2.06, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): NC1C2CC3CC(C2)CC1C3
InChIKey: QZWNXXINFABALM-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 151.25, ALogP 1.77, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): NC12CC3CC(C1)CC(F)(C3)C2
InChIKey: USUQQGKBGPIRRT-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 169.24, ALogP 2.01, HBA 1, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): CC1(N)C2CC3CC(C2)CC1C3
InChIKey: ISCRIAGJXHTUGT-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 165.28, ALogP 2.16, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): CCC1(N)C2CC3CC(C2)CC1C3
InChIKey: KKYGOXFNQZFIQT-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 179.31, ALogP 2.55, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): CCCC1(N)C2CC3CC(C2)CC1C3
InChIKey: AXUITRIGTVUAOK-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectrophotometry
Measurement: Kd = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 193.33, ALogP 2.94, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): NC(=O)Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: ONAKMDBQGGEZMO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.38, ALogP 0.77, HBA 7, HBD 3, PSA 141.81, QED 0.61
Compound (SMILES): NC(=O)c1nn(CC2CCNCC2)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: UOSAIBFGDGMQLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.49, ALogP 2.28, HBA 7, HBD 3, PSA 110.75, QED 0.6
Compound (SMILES): NCCCn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: OXICUMLYVMEXBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.43, ALogP 1.63, HBA 7, HBD 3, PSA 124.74, QED 0.61
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(Br)c2)c(F)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: FEVMLUNBYAHEOI-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 557.8, ALogP 5.45, HBA 6, HBD 2, PSA 95.42, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)c(F)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: AYIVQAJTTPDCGY-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.81, ALogP 5.86, HBA 6, HBD 2, PSA 95.42, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(OC(F)(F)F)c2)c(F)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: PGZXOQNIRPPTTO-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 562.9, ALogP 5.59, HBA 7, HBD 2, PSA 104.65, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(OCC(F)(F)F)c2)c(F)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: BDIGMKGQBFWVKX-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human TPO receptor expressed in rat BaF3 cells
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 576.93, ALogP 5.63, HBA 7, HBD 2, PSA 104.65, QED 0.35
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: JNSKQYZFEVKYDB-UVMMSNCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 590.72, ALogP 4.72, HBA 7, HBD 1, PSA 116.46, QED 0.24
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: BKDHQICAVDDNCH-ZQAZVOLISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 545.72, ALogP 4.81, HBA 5, HBD 1, PSA 73.32, QED 0.46
Compound (SMILES): C=CCN(C(=O)OCc1ccc(OC)cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIKey: HSTRPZBEJNYABI-DODOAAEWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-induced [35S]GTPgamma binding by scintillation proximity assay
Measurement: IC50 = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 575.75, ALogP 4.82, HBA 6, HBD 1, PSA 82.55, QED 0.41