lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3c(N)ccc4nccn34)C(=O)[C@H]12
InChIKey: RMEGAJCBGZGRNA-GKUGFIGPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 326.36, ALogP 1.36, HBA 6, HBD 1, PSA 89.93, QED 0.8
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c4nsnc34)C(=O)[C@H]12
InChIKey: DFSKMMSUPHINPX-HLASGMPESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 354.39, ALogP 2.01, HBA 7, HBD 0, PSA 96.18, QED 0.73
Compound (SMILES): COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)CCC3(C)O2)ccc1-c1cnco1
InChIKey: YAEJSSQGTYFDJH-BANKROOTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.39, ALogP 2.8, HBA 6, HBD 0, PSA 81.87, QED 0.78
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3c(N)ccc4ncsc34)C(=O)[C@H]12
InChIKey: WEVBOOVUWCNCML-HLASGMPESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 343.41, ALogP 2.33, HBA 6, HBD 1, PSA 85.52, QED 0.63
Compound (SMILES): CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1
InChIKey: DTGSHXYAPSDAIB-QUBYGPBYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV 3B reverse transcriptase in MT2 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 251.22, ALogP 0.76, HBA 7, HBD 1, PSA 88.08, QED 0.85
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)ncnc12
InChIKey: IBFNFMRLJWZZFU-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.03, ALogP 3.46, HBA 7, HBD 1, PSA 78.43, QED 0.6
Compound (SMILES): Cn1c2cc([S+]([O-])CCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: DWFOFLKFBUTNBI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 536.05, ALogP 4.83, HBA 6, HBD 2, PSA 97.63, QED 0.27
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(C(/C=C/c2ccccc2)CC#N)n1
InChIKey: HUUYOGBICCOZPQ-IHZJTGQXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.55, ALogP 2.95, HBA 8, HBD 2, PSA 131.74, QED 0.45
Compound (SMILES): Cn1c2cc(CCCCN3CCOCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ZPHXRUNWRGJFDV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 518.01, ALogP 4.9, HBA 6, HBD 2, PSA 83.8, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(F)(F)C(F)(F)F)oc4cc3CC2)n1C
InChIKey: DOTHXJXYLNKQOQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 542.53, ALogP 5.16, HBA 9, HBD 0, PSA 86.01, QED 0.18
Compound (SMILES): Cn1c2cc(CCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: WCRUEPKTOWQCQO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 502.01, ALogP 5.66, HBA 5, HBD 2, PSA 74.57, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(F)(F)C(F)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: HRUTWQCXFHLYSD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 602.63, ALogP 6.72, HBA 8, HBD 0, PSA 72.87, QED 0.12
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CC(c2ccccc2)NC1=O
InChIKey: NSKATFCBBVEZFU-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.48, ALogP 4.75, HBA 3, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)C(Cc2ccccc2)OC1=O
InChIKey: WDOCLCVTCSESMZ-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.42, ALogP 4.27, HBA 4, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccsc3)ccc2N)cc1
InChIKey: FCJSXPHWIKTARV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 351.43, ALogP 4.21, HBA 4, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2F)cc1
InChIKey: CDQJVJKWIZSESA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.38, ALogP 4.7, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: MMSRUGATWVGJOC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 345.4, ALogP 4.15, HBA 3, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): c1cncc(OCC2(N3CCCC3)CC2)c1
InChIKey: QPENRCJYPWXVLK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 218.3, ALogP 2.09, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)OC[C@@H](CC)CCCC
InChIKey: BJQHLKABXJIVAM-BGYRXZFFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: DRUGMATRIX: Carbonic Anhydrase II enzyme inhibition (substrate: 4-Nitrophenyl acetate (4-NPA))
Measurement: IC50 = 66906 nM (pChEMBL 4.170000076293945)
Descriptors: MW 390.56, ALogP 6.43, HBA 4, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): O=C(/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O)/C=C/c1ccccc1
InChIKey: XABJQLXLWCEAOV-VBEVGYOXSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 346.34, ALogP 2.48, HBA 4, HBD 1, PSA 83.55, QED 0.68
Compound (SMILES): Nc1nn(CCO)c2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: YRJDTLJIZXAPEA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 559.67, ALogP 4.82, HBA 8, HBD 3, PSA 117.99, QED 0.26
Compound (SMILES): Nc1nn(CCc2c[nH]cn2)c2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: YNXIBVROBVAXTR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 609.74, ALogP 5.79, HBA 8, HBD 3, PSA 126.44, QED 0.2
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1
InChIKey: ZSWFJWXHZHNSHE-KAMYIIQDSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of human integrin alpha-4-beta-7-MAdCAM interaction in human RPMI 8866 cells by whole-cell adhesion assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 292.29, ALogP 2.35, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): COC(=O)CCCCCNC(=O)CCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: PPCUDCUIPSNTGC-SKTIGWRFSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Agrobacterium sp. ATCC 21400
UniProt: P12614
Assay: Inhibition of Agrobacterium sp. beta-glucosidase
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 636.81, ALogP 1.36, HBA 10, HBD 5, PSA 168.74, QED 0.12
Compound (SMILES): COC(=O)CCCCCNC(=O)[C@H](CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: KIAVOUPXBIKGEF-PBLQPZLJSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Agrobacterium sp. ATCC 21400
UniProt: P12614
Assay: Inhibition of Agrobacterium sp. beta-glucosidase
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 652.81, ALogP 0.33, HBA 11, HBD 6, PSA 188.97, QED 0.1
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3cnc(C#N)c(Cl)c3)C(=O)[C@H]12
InChIKey: VKOUOBLCMIKWHV-RJAIZQQDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.76, ALogP 2.05, HBA 5, HBD 0, PSA 83.29, QED 0.74
Compound (SMILES): COCCOCCOc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)c(C)c1
InChIKey: BAWWCXDEGWTQQJ-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 mutant by HeLa-MAGI assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 583.96, ALogP 6.1, HBA 6, HBD 1, PSA 83.09, QED 0.15
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]12
InChIKey: VOVQYDOLZWSMMJ-RJAIZQQDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 340.21, ALogP 3.44, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: FNRBOYWQWWHCDP-RJAIZQQDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 384.31, ALogP 3.06, HBA 5, HBD 0, PSA 89.75, QED 0.44
Compound (SMILES): Cn1c2cc(SCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: CKKMGSZIYBJNAZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.05, ALogP 5.82, HBA 6, HBD 2, PSA 74.57, QED 0.19
Compound (SMILES): CN(C)CCCCc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O
InChIKey: ZFKVTUWRIGGMCQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 475.98, ALogP 5.13, HBA 5, HBD 2, PSA 74.57, QED 0.3
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(/C=C/c1ccccc1)CC#N
InChIKey: RMNDMIMZDUFCHM-IHZJTGQXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor expressed in H4 glioma cells
Measurement: Ki = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 459.55, ALogP 2.95, HBA 8, HBD 2, PSA 131.74, QED 0.45
Compound (SMILES): CCc1nc2cc3c(c(Br)c2o1)CCN(C(C)CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: JURMKPGGUGOQIP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 605.61, ALogP 6.78, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C(F)(F)F)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: XURXMJIMPKTNSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 645.55, ALogP 7.23, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(CC5CC5)oc4cc3CC2)n1C
InChIKey: FQKBVZIGJYRJIJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 478.62, ALogP 4.46, HBA 9, HBD 0, PSA 86.01, QED 0.27
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(N7CCCCC7)oc6cc5CC4)n3C)cccc2n1
InChIKey: QWRZAQFQULNINP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 567.76, ALogP 6.05, HBA 9, HBD 0, PSA 76.11, QED 0.17
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(N(C)C)oc6cc5CC4)n3C)cccc2n1
InChIKey: YZVLQPHHXCJUBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 527.7, ALogP 5.13, HBA 9, HBD 0, PSA 76.11, QED 0.21
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4ncoc4cc3CC2)n1C
InChIKey: PSMOCFUMBCKOPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.53, ALogP 3.5, HBA 9, HBD 0, PSA 86.01, QED 0.34
Compound (SMILES): Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: OYUFXMRRZYKKDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.56, ALogP 3.81, HBA 9, HBD 0, PSA 86.01, QED 0.33
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C1=C(O)C(c2ccccc2)OC1=O
InChIKey: YMQTUKGWLPJLEJ-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.18, ALogP 4.04, HBA 4, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(Cc2ccccc2)OC1=O
InChIKey: STINOZQIDCIKJT-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.47, ALogP 4.65, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1
InChIKey: XTYGZPBJDVNICY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 346.39, ALogP 4.27, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1=C(O)C(c2ccccc2)OC1=O
InChIKey: OGXDQPQWWBRNME-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 329.74, ALogP 3.39, HBA 4, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: KESMZCYRWONIJD-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 521.62, ALogP 5.43, HBA 6, HBD 2, PSA 100.79, QED 0.33
Compound (SMILES): CCNC1(COc2cccnc2)CC1
InChIKey: MBMWZYIHYBGXLT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 192.26, ALogP 1.6, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChIKey: DOIRQSBPFJWKBE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.35, ALogP 3.6, HBA 4, HBD 0, PSA 52.6, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: JTNKLQJFNNBFGW-CWFKBQJKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 642.76, ALogP 2.04, HBA 11, HBD 5, PSA 166.76, QED 0.15
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(-c7cc(C)nn7C)nc6c5CC4)n3C)cccc2n1
InChIKey: NZPLLWYDJFVQEH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 578.75, ALogP 5.77, HBA 10, HBD 0, PSA 90.69, QED 0.17
Compound (SMILES): Cn1nc(N)c2cc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc21
InChIKey: CFZCFLONWSUZFP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 529.65, ALogP 5.36, HBA 7, HBD 2, PSA 97.76, QED 0.31
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: WTOLMDZZQMSFOI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 515.62, ALogP 5.35, HBA 6, HBD 3, PSA 108.62, QED 0.29
Compound (SMILES): COc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)cc1C#N
InChIKey: FRBARNOCQLXUDO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 5548 nM (pChEMBL 5.260000228881836)
Descriptors: MW 515.62, ALogP 5.78, HBA 6, HBD 1, PSA 86.94, QED 0.31
Compound (SMILES): CC(C)c1s/c(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)n(C)c1Cl
InChIKey: AFVZLFVXYHZWTF-SQFISAMPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.86, ALogP 3.06, HBA 6, HBD 0, PSA 94.57, QED 0.61
Compound (SMILES): C=Cc1s/c(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)n(C)c1C
InChIKey: ZGTZLVWABOYVHG-YPKPFQOOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 339.4, ALogP 2.24, HBA 6, HBD 0, PSA 94.57, QED 0.63
Compound (SMILES): CC(C)c1s/c(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)n(C)c1C(F)(F)F
InChIKey: VGHZPJFAGPDRIR-AQTBWJFISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 409.41, ALogP 3.43, HBA 6, HBD 0, PSA 94.57, QED 0.57
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@H]12
InChIKey: IDBFQWPIXHNQQC-ZPVISIIKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 422.22, ALogP 2.61, HBA 4, HBD 0, PSA 70.4, QED 0.52
Compound (SMILES): CSc1cc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)CCC3(C)O2)ccc1C#N
InChIKey: HARWZFCKGQYXLE-MWABVPJASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 342.42, ALogP 2.73, HBA 5, HBD 0, PSA 70.4, QED 0.61
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: PFBMGLARFXVPTE-ZPVISIIKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 364.32, ALogP 3.02, HBA 4, HBD 0, PSA 70.4, QED 0.72
Compound (SMILES): CC12CCC(C)(O1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: MTQRYGKSKPLDGU-RJAIZQQDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 339.31, ALogP 3.15, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): Cc1c(C(=O)N2CCCCCC2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: QNVCPMXPXAEENP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 432.59, ALogP 4.42, HBA 4, HBD 0, PSA 70.83, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1C
InChIKey: JNZMNQVFIPASOT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.55, ALogP 3.89, HBA 4, HBD 0, PSA 70.83, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)cc1
InChIKey: RVGLLHXKXVRALG-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 445.61, ALogP 3.12, HBA 7, HBD 1, PSA 78.43, QED 0.63
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCN4CCCC4)c(O)cc3c21
InChIKey: YBBYEUMFVCYTJT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.99, ALogP 5.65, HBA 4, HBD 3, PSA 85.43, QED 0.24
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCN4CCOCC4)c(O)cc3c21
InChIKey: XGLYUVWSAYIXMW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 503.99, ALogP 4.89, HBA 5, HBD 3, PSA 94.66, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: DJHAFQLSNXBKIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 591.58, ALogP 6.52, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(CC7CC7)oc6cc5CC4)n3C)cccc2n1
InChIKey: KFMDKMLEGDZMCX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 538.72, ALogP 6.02, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1noc2cc3c(cc12)CCN(CCCSc1nnc(-c2ccc(C(F)(F)F)cc2)n1C)CC3
InChIKey: FLIIXHVRMXEDPQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 501.58, ALogP 5.53, HBA 7, HBD 0, PSA 59.98, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C)oc6cc5CC4)n3C)cccc2n1
InChIKey: XQYFTHHWGHOOSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 498.66, ALogP 5.37, HBA 8, HBD 0, PSA 72.87, QED 0.23
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CN(Cc2ccccc2)C1=O
InChIKey: JKRIQNNJCFTRAF-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.48, ALogP 4.53, HBA 3, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1=C(O)C(CCc2ccccc2)NC1=O
InChIKey: GDEJDXFNHSTNQW-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.35, ALogP 2.71, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): O=C(NC1CCCCC1)C1=C(O)C(CCc2ccccc2)NC1=O
InChIKey: JKFKNCPODFBXRV-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 328.41, ALogP 2.38, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1
InChIKey: RFDVMOUXHKTCDO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 24 hrs followed by 1 hr reaction with substrate by protease coupled end-point assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
InChIKey: ZWLFHHHQRUYIBT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 288.35, ALogP 4.19, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccccc1
InChIKey: UVIOPWAIOGENCM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 294.38, ALogP 4.25, HBA 3, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(O)c1
InChIKey: DMFNZWDAFAVBIA-KTKRTIGZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor by FRET assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.61, ALogP 6.75, HBA 3, HBD 3, PSA 69.56, QED 0.15
Compound (SMILES): Nc1ccc(-c2ccc(N3CCN(c4ccccc4)CC3)cc2)cc1NC(=O)c1cccnc1
InChIKey: OCJOBHTXEMUYMU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.56, ALogP 4.91, HBA 5, HBD 2, PSA 74.49, QED 0.42
Compound (SMILES): CNC1(CCOc2cccnc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: AZPVWIZXXORHAU-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 192.26, ALogP 1.6, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: KOCSVLPLQCBIGW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.65, ALogP 7.02, HBA 3, HBD 3, PSA 69.56, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCN(C(C)C)C(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: JZTVQVQEFVILIO-XYIJYTLJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 687.85, ALogP 2.74, HBA 11, HBD 6, PSA 178.79, QED 0.11
Compound (SMILES): Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1
InChIKey: DKPQHFZUICCZHF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 343.43, ALogP 4.69, HBA 4, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5c(Cl)cc6oc(C)nc6c5CC4)n3C)cccc2n1
InChIKey: HULQLOOBDVQQSC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 533.1, ALogP 6.02, HBA 8, HBD 0, PSA 72.87, QED 0.2
Compound (SMILES): CN(C)c1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)cc1C#N
InChIKey: IIHHZZWBKMCFLK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 8457 nM (pChEMBL 5.070000171661377)
Descriptors: MW 528.66, ALogP 5.83, HBA 6, HBD 1, PSA 80.95, QED 0.3
Compound (SMILES): CNc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)cc1C#N
InChIKey: QCVUEIXWZKWEDT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 2249 nM (pChEMBL 5.650000095367432)
Descriptors: MW 514.63, ALogP 5.81, HBA 6, HBD 2, PSA 89.74, QED 0.3
Compound (SMILES): CCc1s/c(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)n(C)c1C
InChIKey: ZBJKALKLXJZRRE-YPKPFQOOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.41, ALogP 2.16, HBA 6, HBD 0, PSA 94.57, QED 0.63
Compound (SMILES): Cc1c(C(C)C)s/c(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1C
InChIKey: BUKUBFLNNJJJAO-PFONDFGASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.44, ALogP 2.72, HBA 6, HBD 0, PSA 94.57, QED 0.62
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1C
InChIKey: DVJYFYQACAKCOT-PEZBUJJGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 369.47, ALogP 2.89, HBA 6, HBD 0, PSA 94.57, QED 0.61
Compound (SMILES): Cc1[nH]/c(=N/S(=O)(=O)c2cccc([N+](=O)[O-])c2)sc1C(C)(C)C
InChIKey: DFVDHJMWARYDNV-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 mutant by HeLa-MAGI assay
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 355.44, ALogP 2.88, HBA 5, HBD 1, PSA 105.43, QED 0.67
Compound (SMILES): O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: DZOSFVGASVRXRK-CAODYFQJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 311.26, ALogP 2.37, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CC12CCC(O1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: XIPKOONRVCMMEC-OOLXCHQQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 325.29, ALogP 2.76, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3C4CCC(O4)[C@@H]3C2=O)cc1C(F)(F)F
InChIKey: QZRQLVZGQQVBIK-BPNZPQAUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 336.27, ALogP 2.24, HBA 4, HBD 0, PSA 70.4, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCCc2ccccc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: KNCQEUTZNNITIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.59, ALogP 4.38, HBA 4, HBD 1, PSA 79.62, QED 0.6
Compound (SMILES): Cc1c(C(=O)N(C)CCc2ccccc2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: PLYULNVAQNVGLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 468.62, ALogP 4.72, HBA 4, HBD 0, PSA 70.83, QED 0.52
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: KNIISGNXGSTDEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of radioligand from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 432.59, ALogP 4.47, HBA 4, HBD 1, PSA 79.62, QED 0.77
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)c1
InChIKey: VIUTTWGGNDLTID-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 445.61, ALogP 3.12, HBA 7, HBD 1, PSA 78.43, QED 0.63
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)ncnc12
InChIKey: YRDZGZDBPOVNRI-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 445.61, ALogP 2.95, HBA 7, HBD 1, PSA 78.43, QED 0.6
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCN(C[C@H](C)Nc2ncnc3c(C)csc23)CC1
InChIKey: QHZZKPZSTGOWRD-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 445.61, ALogP 3.12, HBA 7, HBD 1, PSA 78.43, QED 0.63
Compound (SMILES): CCc1nc2cc3c(c(C)c2o1)CCN(C(C)CCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: VNUWHBRXYDCOFA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 540.74, ALogP 6.32, HBA 8, HBD 0, PSA 72.87, QED 0.22
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6nc(C(F)(F)F)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: ILAPINSYTQOSTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 580.68, ALogP 6.78, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): CN(C)CCCCc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O
InChIKey: CWXCDIQIRXEVOH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 461.95, ALogP 5.12, HBA 4, HBD 3, PSA 85.43, QED 0.27
Compound (SMILES): COCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: TZVRVTZSSPWUGF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 528.68, ALogP 5.21, HBA 9, HBD 0, PSA 82.1, QED 0.2
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(F)F)oc6cc5CC4)n3C)cccc2n1
InChIKey: MMAVGOXTOMTHGO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 548.66, ALogP 6.17, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(C)(F)F)oc4cc3CC2)n1C
InChIKey: KGDPFNITOFAOLP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.56, ALogP 4.61, HBA 9, HBD 0, PSA 86.01, QED 0.28
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4onc(C)c4cc3CC2)n1C
InChIKey: VPCYWMAVRBKXBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.56, ALogP 3.81, HBA 9, HBD 0, PSA 86.01, QED 0.33
Compound (SMILES): CCc1noc2cc3c(cc12)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: RTMHXVRCXRAHLV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 512.68, ALogP 5.63, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O
InChIKey: MGOWFSPLAUIYQB-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.5, ALogP 3.56, HBA 4, HBD 3, PSA 81.67, QED 0.64
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6onc(C)c6cc5CC4)n3C)cccc2n1
InChIKey: OZZLMZAQJKSGCB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.66, ALogP 5.37, HBA 8, HBD 0, PSA 72.87, QED 0.23
Compound (SMILES): COCC1NC(=O)C(C(=O)Nc2ccc(C3CCCCC3)cc2)=C1O
InChIKey: JNKBQYFUROHZEQ-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.41, ALogP 2.63, HBA 4, HBD 3, PSA 87.66, QED 0.72
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O
InChIKey: PINZJYQEHNHEHX-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.46, ALogP 4.24, HBA 3, HBD 3, PSA 78.43, QED 0.54
Compound (SMILES): Nc1ccc(-c2ccc(CCc3ccccc3)cc2)cc1NC(=O)c1cccnc1
InChIKey: PCUZDHYRPMWIOJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.49, ALogP 5.37, HBA 3, HBD 2, PSA 68.01, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(Cc2ncc[nH]2)NC1=O
InChIKey: DAATYZFKUMYJPO-UHFFFAOYSA-N
Target: Isoprenyl transferase (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97SR4
Assay: Inhibition of Streptococcus pneumoniae UPPS
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 380.45, ALogP 2.95, HBA 4, HBD 4, PSA 107.11, QED 0.6
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)c3ccccc3)cc2)cc1NC(=O)c1cccnc1
InChIKey: BFMLGNUMZSMHPO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.45, ALogP 4.81, HBA 4, HBD 2, PSA 85.08, QED 0.38
Compound (SMILES): Nc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1NC(=O)c1cccnc1
InChIKey: ZMOUZFRCHDJCNZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.44, ALogP 5.38, HBA 4, HBD 2, PSA 77.24, QED 0.46
Compound (SMILES): O=C(NCCN1CCCCC1)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZNUJAZSDJXSBIG-YVIFWTNJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 601.71, ALogP 1.9, HBA 11, HBD 5, PSA 157.89, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC(=O)NCCN4CCCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: VJSKJJGCPATTMA-CTMYTVLESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at adenosine A2A receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 671.8, ALogP 2.11, HBA 11, HBD 6, PSA 178.79, QED 0.12
Compound (SMILES): COC(=O)CCc1ccc(-c2ccc(N)c(NC(=O)c3cccnc3)c2)cc1
InChIKey: QARFBGSLEQTMCU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.43, ALogP 3.69, HBA 5, HBD 2, PSA 94.31, QED 0.51
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)s1
InChIKey: AGHXSXMZVMLSGU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.62, ALogP 5.3, HBA 9, HBD 0, PSA 72.87, QED 0.25
Compound (SMILES): N#Cc1cc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1N
InChIKey: SUBGOBRHJSIFTB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.61, ALogP 5.35, HBA 6, HBD 2, PSA 103.73, QED 0.34
Compound (SMILES): Cn1c(SCCCN2CCc3ccc4oc(C(F)(F)F)nc4c3CC2)nnc1-c1ccccc1
InChIKey: PMOFOATUAABMTD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 487.55, ALogP 5.23, HBA 7, HBD 0, PSA 59.98, QED 0.27
Compound (SMILES): N#Cc1cc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1Cl
InChIKey: LUUUTKDUZFFBKA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human recombinant Akt1
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.04, ALogP 6.42, HBA 5, HBD 1, PSA 77.71, QED 0.27
Compound (SMILES): CC(C)c1s/c(=N\S(=O)(=O)c2cc(C#N)ccc2C#N)n(C)c1Cl
InChIKey: AAHQTPLPZUWINV-CYVLTUHYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.88, ALogP 2.9, HBA 6, HBD 0, PSA 99.01, QED 0.82
Compound (SMILES): CC(C)c1s/c(=N\S(=O)(=O)c2cc(Cl)ccc2C#N)n(C)c1Cl
InChIKey: LBZKUQGEFHMRLY-JXAWBTAJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.32, ALogP 3.68, HBA 5, HBD 0, PSA 75.22, QED 0.8
Compound (SMILES): Cc1c(C(C)C)s/c(=N\S(=O)(=O)c2cc(C#N)ccc2C#N)n1C
InChIKey: DCWVQZINYPVHTH-MNDPQUGUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.46, ALogP 2.55, HBA 6, HBD 0, PSA 99.01, QED 0.84
Compound (SMILES): Cc1cc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2cn1
InChIKey: RLZDEABBOHACIP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 537.74, ALogP 5.63, HBA 8, HBD 0, PSA 64.66, QED 0.2