lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)[C@H](NC(=O)C(Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: POHJTPCODZQHER-KZTUMYBKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory concentration against Protein-tyrosine phosphatase 1B hydrolysis of p-nitrophenol phosphate
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 552.54, ALogP -1.13, HBA 8, HBD 7, PSA 251.52, QED 0.13
Compound (SMILES): COCCOc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc1
InChIKey: SJYUEPKPAXYPBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 447.54, ALogP 4.59, HBA 5, HBD 2, PSA 79.9, QED 0.47
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)c1
InChIKey: VYDREHBKCZMYBF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 399.92, ALogP 3.16, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: MXBVGHFRPXPRKM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 514.64, ALogP 4.2, HBA 5, HBD 1, PSA 60.85, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN(C)C
InChIKey: NCPGAWWKQPXOSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 557.66, ALogP 4.11, HBA 10, HBD 2, PSA 113.97, QED 0.3
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN1CCCCC1
InChIKey: GLYCOPUOGKGJKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 597.72, ALogP 5.04, HBA 10, HBD 2, PSA 113.97, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-c2c(-c3ccc(OC(F)(F)F)cc3)nn3ncccc23)cc1
InChIKey: ZLBIPLGWXXVSQN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 434.4, ALogP 3.61, HBA 6, HBD 1, PSA 99.58, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: LPRQPDYLUKISNJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 492, ALogP 5.24, HBA 6, HBD 0, PSA 84.98, QED 0.34
Compound (SMILES): Cc1csc(C(=O)NNC(=O)CN2CCCN(CCC(O)(c3ccccc3)c3cccc(O)c3)CC2)c1
InChIKey: LAXQWBGYKRJGLA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 522.67, ALogP 2.86, HBA 7, HBD 4, PSA 105.14, QED 0.34
Compound (SMILES): O=C(CCCC(=O)c1ccccc1)NC1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: WDIBIXVMVOZXEV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.91, ALogP 4.08, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3cccc(O)c3)c3cccc(Cl)c3)CC2)cc1
InChIKey: CCNMGGCEWSMFAI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 529.1, ALogP 4.28, HBA 6, HBD 2, PSA 81.08, QED 0.45
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: BAOQJSULMWXFRK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 439.87, ALogP 3.48, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CSc1nccc(Nc2cc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)ccc2C)n1
InChIKey: IGADPVQMANOWFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.54, ALogP 4.48, HBA 7, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc3ccccc23)cc1
InChIKey: LKWFZRZHGQMDEP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cncc2COc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: IHOOEJUNONOSPR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 440.51, ALogP 6.07, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)NC1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: QVODQTBNWDTWIK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 385.89, ALogP 2.85, HBA 3, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)NCC2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: BKTRLKZQKDEDRS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 413.95, ALogP 3.41, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): [N-]=[N+]=N
InChIKey: JUINSXZKUKVTMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant CA6 by stopped-flow CO2 hydration assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 43.03, ALogP 0.88, HBA 1, HBD 1, PSA 60.25, QED 0.24
Compound (SMILES): Cc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: PVELFGWIUKHGEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 363.44, ALogP 3.78, HBA 5, HBD 0, PSA 64.33, QED 0.56
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccc(Cl)cc1)OCO3
InChIKey: YTEMFWSDLINXNE-MHZLTWQESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 502.91, ALogP 4.13, HBA 8, HBD 1, PSA 99.88, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: SWSRBEFGWBCERT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.57, ALogP 5.54, HBA 5, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccncc1
InChIKey: KTMXBAQZQLHSIQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant TrkA after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.89, ALogP 5.31, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): COc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ANTSWWWZZVXJCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 379.44, ALogP 3.48, HBA 6, HBD 0, PSA 73.56, QED 0.54
Compound (SMILES): Cc1csc(C(=O)NNC(=O)CN2CCC(NCCC(c3ccccc3)c3ccccc3)C2)c1
InChIKey: XQVOPARIXZTIMM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 476.65, ALogP 3.7, HBA 5, HBD 3, PSA 73.47, QED 0.41
Compound (SMILES): CCCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: NSKSLLQSLJOILK-DEOSSOPVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.47, ALogP 3.42, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc1OC
InChIKey: YASXCJCKSILTAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 433.51, ALogP 4.58, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn3nc(S(C)(=O)=O)ccc23)cc1
InChIKey: XQLBZTCUEJYJOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 445.5, ALogP 3.01, HBA 7, HBD 0, PSA 98.47, QED 0.48
Compound (SMILES): CNc1nc(NC)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: RGVNABACFYOFKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 337.41, ALogP 0.26, HBA 8, HBD 4, PSA 134.92, QED 0.56
Compound (SMILES): COc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OC)n1
InChIKey: KMJJYNROMMKXEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 311.32, ALogP 0.28, HBA 8, HBD 2, PSA 129.32, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HCFDUPSAZMNUPP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 462.66, ALogP 4.82, HBA 4, HBD 0, PSA 40.62, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: PHMWPKDBVRDSTN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 524.6, ALogP 6.21, HBA 5, HBD 2, PSA 83.56, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4ccccc4)c(Cl)cc3F)c2cc1OC
InChIKey: VTWHCNIUUBRZLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 452.87, ALogP 5.44, HBA 6, HBD 2, PSA 85.37, QED 0.41
Compound (SMILES): CC(=O)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: IPMDCBSNZZSZSG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 446.51, ALogP 5.26, HBA 6, HBD 0, PSA 91.7, QED 0.34
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)nc2)c1
InChIKey: KHSJUCKXCHDAKT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 449.51, ALogP 4.85, HBA 7, HBD 0, PSA 96.75, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cc1
InChIKey: COHTXYYWIPOUJZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 547.55, ALogP 5.23, HBA 5, HBD 1, PSA 60.85, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: KRUIUVQUJRELOI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.95, ALogP 3.45, HBA 4, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(NCCCN2CCCC2)n1
InChIKey: YAPSCWVXGRWXAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.65, ALogP 3.91, HBA 9, HBD 3, PSA 107.54, QED 0.35
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(C)(C)C
InChIKey: AVCGENWWIPHQHK-DEOSSOPVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.47, ALogP 3.38, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(N(C)C)c3)c2)cc1OC
InChIKey: MZKMKCXWIYNCQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.48, ALogP 4.27, HBA 5, HBD 2, PSA 79.9, QED 0.6
Compound (SMILES): CCOc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)nn2n1
InChIKey: FRTUSDCXYHNLHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 411.46, ALogP 4, HBA 6, HBD 0, PSA 73.56, QED 0.5
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PMJFBHPGLDCWEG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 472.47, ALogP 6.08, HBA 5, HBD 0, PSA 74.63, QED 0.33
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2OCc2ccccc2)S1
InChIKey: CAHCXHIKGCIUCO-GDNBJRDFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.36, ALogP 3.59, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cccnc2)cc1
InChIKey: GPWGTKDTCOQZOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 522.61, ALogP 5.31, HBA 6, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)c4ccccc4)c3F)c2cc1OC
InChIKey: OQUOTBSSEUPKNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 418.43, ALogP 4.78, HBA 6, HBD 2, PSA 85.37, QED 0.47
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)nc2)c(-c2ccc3c(c2)OCO3)c1
InChIKey: GJTWOVYXQPOIHN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.47, ALogP 4.18, HBA 8, HBD 0, PSA 105.98, QED 0.42
Compound (SMILES): N#Cc1ccc(CN2CCCN(CCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: FESKLKADSVWBBY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 409.58, ALogP 5.29, HBA 3, HBD 0, PSA 30.27, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccccc3)c3cccc(O)c3)CC2)cc1
InChIKey: SOSNLMJBMBKLPD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 494.66, ALogP 3.63, HBA 6, HBD 2, PSA 81.08, QED 0.5
Compound (SMILES): C=CCN(C)c1nccc(Nc2cc(NC(=O)c3ccnc(N4CCOCC4)c3)ccc2C)n1
InChIKey: YGWCRRQSSZYPEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.55, ALogP 3.63, HBA 8, HBD 2, PSA 95.51, QED 0.49
Compound (SMILES): COc1ccc2c(-c3ccc(S(N)(=O)=O)cc3)c(-c3ccc(F)cc3)nn2n1
InChIKey: KOFMTMMWWZKHPS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 398.42, ALogP 2.86, HBA 6, HBD 1, PSA 99.58, QED 0.57
Compound (SMILES): O=C(CN1CCCN(Cc2ccc(Cl)cc2)CC1)NNC(=O)c1cccs1
InChIKey: UATUEQNLFZQEJF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.94, ALogP 2.37, HBA 5, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)NCC1CCCN1Cc1ccc(Cl)cc1
InChIKey: AFBWBBDGWSYOIG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.92, ALogP 3.24, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)nc2)c(-c2cccc(Cl)c2)c1
InChIKey: LFWOYECGWXQDAT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.91, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(Cl)n2)cc1
InChIKey: YJRCEYRKXRXPCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 348.22, ALogP 1.48, HBA 6, HBD 2, PSA 110.86, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: HYAJHLNECHQMLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 283.27, ALogP -1.15, HBA 6, HBD 4, PSA 150.8, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccccc3)c3cccc(N)c3)CC2)cc1
InChIKey: UDSZYSJMYREKTD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 493.67, ALogP 3.51, HBA 6, HBD 2, PSA 86.87, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3cccc(F)c3)c3cccc(F)c3)CC2)cc1
InChIKey: JDTDIXFLFPXHAN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 514.64, ALogP 4.2, HBA 5, HBD 1, PSA 60.85, QED 0.49
Compound (SMILES): O=C(CN1CCCN(CCC(O)(c2ccccc2)c2cccc(O)c2)CC1)NNC(=O)c1cccs1
InChIKey: ZTJCVYRQCYTWAX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508.64, ALogP 2.55, HBA 7, HBD 4, PSA 105.14, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)c(OC)c1
InChIKey: AOUBLKNEEWQBJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.51, ALogP 4.58, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: ZAWXZFUSGKYODR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 540.6, ALogP 5.45, HBA 6, HBD 2, PSA 92.79, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: DAUUKGFFDQOSSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.6, ALogP 6.33, HBA 6, HBD 2, PSA 92.79, QED 0.25
Compound (SMILES): CCOc1ccc(-c2nn3nc(SC)ccc3c2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WQGOWYVBXVBECY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.55, ALogP 3.83, HBA 7, HBD 1, PSA 99.58, QED 0.46
Compound (SMILES): Cc1csc(C(=O)NNC(=O)CNC2CCN(Cc3ccc(Cl)cc3)C2)c1
InChIKey: PUWPHDORDLMGPB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 406.94, ALogP 2.34, HBA 5, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)NCC2CCCN2Cc2ccc(Cl)cc2)c1
InChIKey: UEOGQPZYSMZGAM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.92, ALogP 3.16, HBA 3, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NC1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: WBUMADZHUWSXGU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 371.87, ALogP 2.46, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)NC2CCN(Cc3ccc(Cl)cc3)C2)c1
InChIKey: HFRUDMQWRWCIRG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 385.89, ALogP 2.77, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4ccccc4)ccc3C)c2cc1OC
InChIKey: UVUISNWETBUMTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 414.47, ALogP 4.95, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(NCCCN2CCOCC2)n1
InChIKey: NKGDTSPVRGEJTI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 532.65, ALogP 3.15, HBA 10, HBD 3, PSA 116.77, QED 0.34
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: NUPPXHWHRPUCIJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.53, ALogP 5.02, HBA 6, HBD 1, PSA 103.73, QED 0.4
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)nc2)c1
InChIKey: JEFGVHRSOIKILD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 435.49, ALogP 4.46, HBA 7, HBD 0, PSA 96.75, QED 0.41
Compound (SMILES): CNc1nc(NC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MMNZRPLKXCXVSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 309.36, ALogP 0.35, HBA 8, HBD 4, PSA 134.92, QED 0.62
Compound (SMILES): CNc1nc(NC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OXGBOINQFUIZKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 323.38, ALogP 0.21, HBA 8, HBD 4, PSA 134.92, QED 0.59
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC(C)C
InChIKey: KIJJXNDXNDTMPS-DEOSSOPVSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.47, ALogP 3.28, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): COc1cc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc(OC)c1OC
InChIKey: PQICLQPXNSRWME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.53, ALogP 4.59, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): CCOc1ccc(-c2nn3nc(S(C)(=O)=O)ccc3c2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ALTRDEMZLHEPJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 472.55, ALogP 2.51, HBA 8, HBD 1, PSA 133.72, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: VCCDQSPTHMYMNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 521.62, ALogP 5.92, HBA 5, HBD 2, PSA 79.9, QED 0.3
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C)c(NC(=O)c4ccccc4)c3)c2cc1OC
InChIKey: IYBAQZSLFMVGQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.47, ALogP 4.95, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)nc1
InChIKey: QVFGWJZNSYEFOA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 449.47, ALogP 4.18, HBA 8, HBD 0, PSA 105.98, QED 0.42
Compound (SMILES): COc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)nn2n1
InChIKey: TZIFVBRWFVXOKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 397.43, ALogP 3.61, HBA 6, HBD 0, PSA 73.56, QED 0.53
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: FYNYGUYHKZWCAU-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 434.51, ALogP 1.98, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(N(C)C2CCN(C)CC2)n1
InChIKey: NLYDRENNWCTRBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 516.65, ALogP 3.54, HBA 9, HBD 2, PSA 98.75, QED 0.49
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2Cc1ccccc1
InChIKey: JCBZYOVQPXNTJI-MHZLTWQESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 438.48, ALogP 3.67, HBA 6, HBD 1, PSA 81.42, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2F)cc1OC
InChIKey: PCDGNWQNRNLJIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 437.47, ALogP 4.41, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)nc1
InChIKey: QBRPDAWKEDPGHC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 439.91, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.4
Compound (SMILES): Cc1csc(C(=O)NNC(=O)CN2CCCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: WVLXVIZBRPTUKG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 420.97, ALogP 2.68, HBA 5, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): O=C(CCCC(=O)c1ccccc1)NCC1CCCN1Cc1ccc(Cl)cc1
InChIKey: SICSIXFZUGHYKQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 398.93, ALogP 4.47, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)S1
InChIKey: SUMSYVBJVINGRU-DHDCSXOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.26, ALogP 4.35, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccncc2)cc1
InChIKey: KJHOKACGVDIVGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 522.61, ALogP 5.31, HBA 6, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(NC(=O)c4ccccc4)c3)c2cc1OC
InChIKey: YAYKCQATWACEFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 434.88, ALogP 5.3, HBA 6, HBD 2, PSA 85.37, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1
InChIKey: PYEFPDQFAZNXLI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of SAPK2a/p38-alpha
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.46, ALogP 4.27, HBA 4, HBD 3, PSA 81.67, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIKey: PUDTYTHERJACAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 320.16, ALogP 1.57, HBA 6, HBD 2, PSA 110.86, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(Cl)n2)cc1
InChIKey: HBANMLDDLMSTIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 334.19, ALogP 1.44, HBA 6, HBD 2, PSA 110.86, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccccc3)c3cccc(CO)c3)CC2)cc1
InChIKey: GEPFBLJYMJOADE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 508.68, ALogP 3.42, HBA 6, HBD 2, PSA 81.08, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OCC(C)(C)CN(C)C)n1
InChIKey: AYLYLYGPZGHYDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 519.65, ALogP 3.98, HBA 9, HBD 2, PSA 104.74, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc1
InChIKey: HDBXCACKAXIPCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 403.48, ALogP 4.57, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: KYUIBCCUKPQZSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.59, ALogP 4.71, HBA 7, HBD 2, PSA 105.68, QED 0.34
Compound (SMILES): Cc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)nn2n1
InChIKey: KUIFHRZDNYUKEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 < 31 nM (pChEMBL 7.508999824523926)
Descriptors: MW 363.44, ALogP 3.78, HBA 5, HBD 0, PSA 64.33, QED 0.56
Compound (SMILES): COc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(C)cc3)nn2n1
InChIKey: FWSYZIGOTKGGTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.47, ALogP 3.78, HBA 6, HBD 0, PSA 73.56, QED 0.53
Compound (SMILES): Cc1csc(C(=O)NNC(=O)CNC2CCN(CCC(c3ccccc3)c3ccccc3)C2)c1
InChIKey: DASMXTQNHXWBJG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 476.65, ALogP 3.7, HBA 5, HBD 3, PSA 73.47, QED 0.41
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NCC1CCCN1Cc1ccc(Cl)cc1
InChIKey: HKFVSJDAOZKFSC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 385.89, ALogP 2.85, HBA 3, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(-c3ccccc3)ccc2OCc2ccccc2)S1
InChIKey: ZFFOVLRCAQIOKP-STZFKDTASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.46, ALogP 5.26, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4ccccc4)ccc3Cl)c2cc1OC
InChIKey: DXUCAMWEVMMXHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.88, ALogP 5.3, HBA 6, HBD 2, PSA 85.37, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(Cl)n1
InChIKey: BFIIANMKQVNCOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.89, ALogP 3.67, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cn2)c1
InChIKey: IGYNXVNTBCJLMY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 435.49, ALogP 4.46, HBA 7, HBD 0, PSA 96.75, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: DXALOHWMJGKTBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 297.3, ALogP -1.28, HBA 6, HBD 4, PSA 150.8, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: KWXXPQWVULHSSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 311.32, ALogP -1.24, HBA 6, HBD 4, PSA 150.8, QED 0.54
Compound (SMILES): CNc1cccc(C(O)(CCN2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccccc2)c1
InChIKey: JDEZYXDWDAPVDI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 507.7, ALogP 3.97, HBA 6, HBD 2, PSA 72.88, QED 0.46
Compound (SMILES): Cn1ccc2c(OCCN3C4C=C(c5ccc6ccccc6c5)CC3CC4)cccc21
InChIKey: PACNMVZHIRIVJY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 408.55, ALogP 6.03, HBA 3, HBD 0, PSA 17.4, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(N(C)C)c4)ccc3Cl)c2cc1OC
InChIKey: CXXCKESOBLFJAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.95, ALogP 5.36, HBA 7, HBD 2, PSA 88.61, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OCC2CCCN(C)C2)n1
InChIKey: MCWZJZOROQSPHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 517.63, ALogP 3.73, HBA 9, HBD 2, PSA 104.74, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3cccc(F)c3)nn3ncccc23)cc1
InChIKey: SLUYEFYEFFMLQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 367.41, ALogP 3.61, HBA 5, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)nn3ncccc23)cc1
InChIKey: CUSHWDQBJKSQCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.42, ALogP 3.47, HBA 5, HBD 0, PSA 64.33, QED 0.57
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: SLHUHWJCKCRBLN-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 512.62, ALogP 5.83, HBA 4, HBD 4, PSA 112.58, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)OCC1CCCC1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: NQZAWRXXFGLXBJ-CVRLYYSRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.41, ALogP 1.43, HBA 5, HBD 3, PSA 121.8, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)OCCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: PJQKFCVCNLAHHJ-JRZJBTRGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.42, ALogP 1.48, HBA 5, HBD 3, PSA 121.8, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)c1
InChIKey: QZRBSFGGWLYDIR-QXAJKSIDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 688.87, ALogP 5.21, HBA 5, HBD 5, PSA 131, QED 0.12
Compound (SMILES): NC(=O)c1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccc(OCCO)cc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)c1
InChIKey: SVQUUEFIDFFTPC-LNNQXIIWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 705.85, ALogP 3.54, HBA 7, HBD 5, PSA 162.42, QED 0.12
Compound (SMILES): C#CCCCCCCCCCCCCCCCC(=O)O
InChIKey: DZIILFGADWDKMF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.45, ALogP 5.56, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): C=CCC1OC[C@H](Cc2ccccc2)N(C[C@H](O)CN(CC2CCCC2)S(=O)(=O)c2ccc(OC)cc2)C1=O
InChIKey: NPRGBQREGMCURE-YTUWVCBBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to in inhibit HIV-1 protease by 50%
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.73, ALogP 3.65, HBA 6, HBD 1, PSA 96.38, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)C(Cc3ccccc3)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: DESRIHHDJCUSEM-DPRQTADFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to in inhibit HIV-1 protease by 50%
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 606.79, ALogP 4.32, HBA 6, HBD 1, PSA 96.38, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QAPLCKNMNLMQBE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 478.66, ALogP 3.92, HBA 5, HBD 1, PSA 60.85, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1C
InChIKey: SLTNNJBBASOAGZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 432.53, ALogP 5.68, HBA 5, HBD 0, PSA 74.63, QED 0.38