lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc(I)c(Cl)c1
InChIKey: NLRIPPAWGHYSJW-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 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.6, ALogP 2.61, HBA 3, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1)C(=O)O
InChIKey: ZJCRQDAZZZBPKA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 475.63, ALogP 5.75, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)O
InChIKey: RZUOWNCTTSMPJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.51, ALogP 4.95, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C3CCCCC3)cc2)c1)C(=O)O
InChIKey: ZZWHMLRXHBPITO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.55, ALogP 5.33, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccn1
InChIKey: UPJVOWNSAUCCBH-RTBURBONSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.53, ALogP 1.71, HBA 10, HBD 2, PSA 153.86, QED 0.41
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(C)(C)C)cc2)c1)C(=O)O
InChIKey: GWWQYBGCLPWWAR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.52, ALogP 4.58, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccc1
InChIKey: PKAHVQVVTFCKDQ-TZIWHRDSSA-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 463.54, ALogP 2.32, HBA 9, HBD 2, PSA 140.97, QED 0.42
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](CC#N)COc1ccccc1
InChIKey: PKAHVQVVTFCKDQ-PZJWPPBQSA-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 463.54, ALogP 2.32, HBA 9, HBD 2, PSA 140.97, QED 0.42
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6c(cc5CC4)C(=O)N(C(C)C)C6)n3C)cccc2n1
InChIKey: VYGLNPIKDOAMBL-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 554.76, ALogP 5.67, HBA 7, HBD 0, PSA 67.15, QED 0.27
Compound (SMILES): COc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(Oc3ccccc3C(=O)O)cc2)c1
InChIKey: QGFGIQUXZJXHPN-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.6, ALogP 6.47, HBA 5, HBD 1, PSA 85.3, QED 0.23
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCC(C)N4CCc5cc6c(cc5CC4)C(=O)N(C)C6)n3C)cccc2n1
InChIKey: DXIJUOOAQKSDNE-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 526.71, ALogP 4.9, HBA 7, HBD 0, PSA 67.15, QED 0.33
Compound (SMILES): CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccnc2)n1C)CC3
InChIKey: WSSKPYCMFWWDPQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 448.6, ALogP 4.16, HBA 8, HBD 0, PSA 72.87, QED 0.31
Compound (SMILES): CCc1nc2cc3c(c(C)c2o1)CCN(CCCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: DYDLMZLLICKPBG-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 540.74, ALogP 6.32, HBA 8, HBD 0, PSA 72.87, QED 0.17
Compound (SMILES): Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(F)c(F)c2)n1C)CC3
InChIKey: ZTSFFHIKWHSHGP-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 469.56, ALogP 4.79, HBA 7, HBD 0, PSA 59.98, QED 0.3
Compound (SMILES): Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(C2CCOCC2)n1C)CC3
InChIKey: RBZIHZIBFQXVQY-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 = 100 nM (pChEMBL 7)
Descriptors: MW 441.6, ALogP 3.74, HBA 8, HBD 0, PSA 69.21, QED 0.43
Compound (SMILES): Nc1ccc(N2CCOCC2)cc1NC(=O)c1cccnc1
InChIKey: AHUUQAOMICIDJU-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 298.35, ALogP 1.75, HBA 5, HBD 2, PSA 80.48, QED 0.84
Compound (SMILES): Nc1ccc(C(=O)O)cc1NC(=O)c1cccnc1
InChIKey: ZTDXJPLWONSWEI-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 257.25, ALogP 1.61, HBA 4, HBD 3, PSA 105.31, QED 0.72
Compound (SMILES): COC(=O)c1ccc(N)c(NC(=O)c2cccnc2)c1
InChIKey: AKIXFSMQRMXDMR-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 271.28, ALogP 1.7, HBA 5, HBD 2, PSA 94.31, QED 0.65
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5nc6cc(C(F)(F)F)ccn6c5CC4)n3C)cccc2n1
InChIKey: QWMBVXDLQBRGEQ-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 551.64, ALogP 5.59, HBA 8, HBD 0, PSA 64.14, QED 0.2
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3nc4cc(C(F)(F)F)ccn4c3CC2)n1C
InChIKey: KCFSZIDRLPEDRQ-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.54, ALogP 4.03, HBA 9, HBD 0, PSA 77.28, QED 0.3
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5nc6ccccn6c5CC4)n3C)cccc2n1
InChIKey: NJIAHBGDDDILFN-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 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 483.65, ALogP 4.57, HBA 8, HBD 0, PSA 64.14, QED 0.26
Compound (SMILES): CCc1nc2c3c(ccc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: FRHJULSNWZOUMW-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 452.58, ALogP 4.07, HBA 9, HBD 0, PSA 86.01, QED 0.31
Compound (SMILES): Cc1nc2c3c(ccc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: AHTVKTAOAOXKMG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 438.56, ALogP 3.81, HBA 9, HBD 0, PSA 86.01, QED 0.33
Compound (SMILES): CCc1nc2c3c(ccc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: ZJBDUXLBLPXVOM-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.68, ALogP 5.63, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): Cc1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: HDDGWKVPDOMYLP-RBUKOAKNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.44, ALogP 2.16, HBA 5, HBD 4, PSA 103.6, QED 0.39
Compound (SMILES): OC1CCc2cc(F)cc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIKey: JWRFJKHYBQZYIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 403.38, ALogP 4.89, HBA 4, HBD 2, PSA 58.04, QED 0.61
Compound (SMILES): Cc1oc2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: AXERWECZRIZWCH-VQTJNVASSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 408.45, ALogP 2.97, HBA 5, HBD 3, PSA 100.8, QED 0.45
Compound (SMILES): OC1CCc2c(Cl)ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIKey: DJTKBJVKWXYQKY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 419.83, ALogP 5.41, HBA 4, HBD 2, PSA 58.04, QED 0.6
Compound (SMILES): OC1CCc2ccc(Cl)c(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIKey: IQMMVCZTEATURZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 419.83, ALogP 5.41, HBA 4, HBD 2, PSA 58.04, QED 0.6
Compound (SMILES): OC1CCc2c(Br)ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIKey: WJZHLKGGAKMHSR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 464.29, ALogP 5.52, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C)cc2)c1)C(=O)O
InChIKey: DUQDIFIIEUZSTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.43, ALogP 3.59, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(C#Cc4cccnc4)ccc3ncc21
InChIKey: ISHNPDWTQUXPSY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 443.51, ALogP 4.47, HBA 6, HBD 0, PSA 76.5, QED 0.38
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccccc2)c1)C(=O)O
InChIKey: MCTWXXVRAPHHIP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.41, ALogP 3.28, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(CC#N)COc1ccccc1F
InChIKey: GDUAOAQYEQFHTK-ROPPNANJSA-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 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 481.53, ALogP 2.46, HBA 9, HBD 2, PSA 140.97, QED 0.4
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCC(C#N)c2ccccc2)n1
InChIKey: XOOHAVZSZVLUFG-BPGUCPLFSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.54, ALogP 2.48, HBA 8, HBD 2, PSA 131.74, QED 0.46
Compound (SMILES): Cc1noc(-c2ccccc2)c1NC(=O)OC(C)c1ccccc1
InChIKey: DPJOKUMLVQLVEQ-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.36, ALogP 4.96, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCOCC4)c(O)cc3c21
InChIKey: PRKCCLJEHATTSX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 505.96, ALogP 4.33, HBA 6, HBD 3, PSA 103.89, QED 0.27
Compound (SMILES): CC(CN1CCN(c2ccc(F)cc2)CC1)Nc1nc(C2CC2)nc2ccccc12
InChIKey: HRIXKFGKXWVPNS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 assessed as inhibition of LPA-induced Ca2+ flux
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 405.52, ALogP 4.27, HBA 5, HBD 1, PSA 44.29, QED 0.66
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6nc(C)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: BFIAPIAYPVHYPQ-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 526.71, ALogP 6.07, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): CCc1nc2cc3c(c(Br)c2o1)CCN(CCCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: PVPUOHNCMSOAEE-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 605.61, ALogP 6.78, HBA 8, HBD 0, PSA 72.87, QED 0.14
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6nc(C(F)(F)F)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: VTSMNPQRBXHIOD-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 645.55, ALogP 7.23, HBA 8, HBD 0, PSA 72.87, QED 0.14
Compound (SMILES): Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ccc(C(F)(F)F)cc2)n1C)CC3
InChIKey: XJLKTBWZJKVXJX-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 501.58, ALogP 5.53, HBA 7, HBD 0, PSA 59.98, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(C)C)oc6cc5CC4)n3C)cccc2n1
InChIKey: IOJIPFCHEXMFMJ-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 540.74, ALogP 6.36, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccnc2)n1C)CC3
InChIKey: CVPRWHZDWBRVGS-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 434.57, ALogP 3.91, HBA 8, HBD 0, PSA 72.87, QED 0.34
Compound (SMILES): O=C1NCC(CC2CCCCC2)C(O)=C1C(=O)Nc1ccc(-n2ccnc2)cc1
InChIKey: AJDIONUYJCATIG-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 394.48, ALogP 3.34, HBA 5, HBD 3, PSA 96.25, QED 0.68
Compound (SMILES): CN(C)c1ccc(N)c(NC(=O)c2cccnc2)c1
InChIKey: AEKNDRZOWDVRPI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 256.31, ALogP 1.98, HBA 4, HBD 2, PSA 71.25, QED 0.82
Compound (SMILES): Nc1ccc(-c2ccncc2)cc1NC(=O)c1cccnc1
InChIKey: JBSPVOIWGGVXGK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 290.33, ALogP 2.98, HBA 4, HBD 2, PSA 80.9, QED 0.73
Compound (SMILES): Nc1ccc(N2CCCC2)cc1NC(=O)c1cccnc1
InChIKey: UTCLRIOLKBZVAT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 282.35, ALogP 2.52, HBA 4, HBD 2, PSA 71.25, QED 0.85
Compound (SMILES): Nc1ccc(C2CCCC2)cc1NC(=O)c1cccnc1
InChIKey: ZJSYDBWPQOPBRQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 281.36, ALogP 3.57, HBA 3, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): Cc1ccc2nc3c(n2c1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: NSOOFJHAXVGHFH-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 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 497.67, ALogP 4.88, HBA 8, HBD 0, PSA 64.14, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5nc6ccc(Cl)cn6c5CC4)n3C)cccc2n1
InChIKey: YNRYXTYLZKMJRP-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 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.09, ALogP 5.22, HBA 8, HBD 0, PSA 64.14, QED 0.23
Compound (SMILES): Cc1ccn2c3c(nc2c1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: NAFIXABLSKOHPB-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.67, ALogP 4.88, HBA 8, HBD 0, PSA 64.14, QED 0.25
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6oc(C)nc6c5CC4)n3C)cccc2n1
InChIKey: HTADTAUIMFMPFI-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 498.66, ALogP 5.37, HBA 8, HBD 0, PSA 72.87, QED 0.23
Compound (SMILES): CCc1[nH]c2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: VCNCKDLZUXUYIX-SIKLNZKXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.5, ALogP 2.96, HBA 4, HBD 4, PSA 103.45, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIKey: DOXOLOXDHNMGLW-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.47, ALogP 2.71, HBA 4, HBD 4, PSA 103.45, QED 0.39
Compound (SMILES): OC1CCc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
InChIKey: FLGSROIZNLRZES-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 385.39, ALogP 4.76, HBA 4, HBD 2, PSA 58.04, QED 0.68
Compound (SMILES): O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc(Br)c2ccccc12
InChIKey: RNXYTBTYYPYNEV-STONLHKKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.22, ALogP 3.27, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): CC(C#N)c1ccc(-n2cnc3cnc4ccc(C#Cc5cccnc5)cc4c32)cc1
InChIKey: JPILNANJKLSYFG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 399.46, ALogP 5, HBA 5, HBD 0, PSA 67.39, QED 0.39
Compound (SMILES): Cc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(C(C)C#N)cc1
InChIKey: HFNJWNHCEQNJQQ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 413.48, ALogP 5.3, HBA 5, HBD 0, PSA 67.39, QED 0.37
Compound (SMILES): Cc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(CC#N)cc1
InChIKey: SUCAWRZDHHYRQV-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.46, ALogP 4.74, HBA 5, HBD 0, PSA 67.39, QED 0.4
Compound (SMILES): CCc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(CC#N)cc1
InChIKey: PPMVOOTZFOABKA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 413.48, ALogP 5, HBA 5, HBD 0, PSA 67.39, QED 0.39
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CC(C#N)Cc2ccccc2)n1
InChIKey: UAHBCQUYCIDKQZ-BPGUCPLFSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.54, ALogP 2.17, HBA 8, HBD 2, PSA 131.74, QED 0.46
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(C#N)c1ccccc1
InChIKey: WMXHTABCFYGUDV-BPGUCPLFSA-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 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 447.54, ALogP 2.48, HBA 8, HBD 2, PSA 131.74, QED 0.46
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6c(cc5CC4)C(=O)N(C(C)C)C6)n3C)cccc2n1
InChIKey: JQVYPXIHEOFUGD-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 554.76, ALogP 5.68, HBA 7, HBD 0, PSA 67.15, QED 0.21
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CC(C#N)Cc1ccccc1
InChIKey: VGSWFWOESBQVOY-BPGUCPLFSA-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 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 447.54, ALogP 2.17, HBA 8, HBD 2, PSA 131.74, QED 0.46
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6c(cc5CC4)C(=O)N(C)C6)n3C)cccc2n1
InChIKey: ABOWDNIHZHLENL-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 526.71, ALogP 4.9, HBA 7, HBD 0, PSA 67.15, QED 0.25
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCCC4)c(O)cc3c21
InChIKey: ZBZAZHRMQSACPS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 489.96, ALogP 5.1, HBA 5, HBD 3, PSA 94.66, QED 0.26
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCCN4CCc5cc6nc(C)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: MLGRCKZMFCALCK-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 > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 591.58, ALogP 6.52, HBA 8, HBD 0, PSA 72.87, QED 0.16
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(C)C)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: MJLHCRFMFPSGBF-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 554.76, ALogP 6.67, HBA 8, HBD 0, PSA 72.87, QED 0.17
Compound (SMILES): Cc1nc2cc3c(cc2o1)CCN(CCCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: BDRCTGAXOWRNQU-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 > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 452.58, ALogP 4.2, HBA 9, HBD 0, PSA 86.01, QED 0.3
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C5CC5)oc4cc3CC2)n1C
InChIKey: XHDPHPBWQCZQAX-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.6, ALogP 4.38, HBA 9, HBD 0, PSA 86.01, QED 0.29
Compound (SMILES): O=C1NCC(Cc2ccccc2)C(O)=C1C(=O)Nc1ccc(-n2ccnc2)cc1
InChIKey: VMTNAWQFWSOGFD-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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 388.43, ALogP 2.61, HBA 5, HBD 3, PSA 96.25, QED 0.59
Compound (SMILES): O=C(NC1CCCCC1)C1=C(O)CC(Cc2ccccc2)NC1=O
InChIKey: PZQPGUWMEFYIJY-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 328.41, ALogP 2.38, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): Nc1ccc(-c2ccoc2)cc1NC(=O)c1cccnc1
InChIKey: SWJJZGBTCQZXJY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 279.3, ALogP 3.18, HBA 4, HBD 2, PSA 81.15, QED 0.72
Compound (SMILES): Nc1ccc(-n2ccnc2)cc1NC(=O)c1cccnc1
InChIKey: ZAIWVXFKSPNRJF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.3, ALogP 2.1, HBA 5, HBD 2, PSA 85.83, QED 0.72
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1cccnc1
InChIKey: RAJXTGVDLBIWMD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.34, ALogP 3.58, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1cccnc1
InChIKey: VHWNADCYYRKHOX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.37, ALogP 3.64, HBA 4, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): Nc1ccc(-c2ccsc2)cc1NC(=O)c1cccnc1
InChIKey: SJCPWFXVNBYIIM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 295.37, ALogP 3.64, HBA 4, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): CCc1nc2ccc3c(c2s1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: ZLAONGKKHFSBFL-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.75, ALogP 6.09, HBA 8, HBD 0, PSA 59.73, QED 0.19
Compound (SMILES): CCc1nc2ccc3c(c2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: VCXXQIVAVCLUOT-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 468.65, ALogP 4.53, HBA 9, HBD 0, PSA 72.87, QED 0.29
Compound (SMILES): Cc1nc2ccc3c(c2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: IMFZWBPHAPCFAZ-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 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.63, ALogP 4.28, HBA 9, HBD 0, PSA 72.87, QED 0.32
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3c(C)[nH]c4ccccc34)cc2)C1
InChIKey: UCBHULDBBSNWOP-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.51, ALogP 2.24, HBA 4, HBD 4, PSA 97.46, QED 0.27
Compound (SMILES): Cc1[nH]c2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)cc1
InChIKey: PVXFXCXPVPZDJJ-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 392.46, ALogP 1.89, HBA 4, HBD 5, PSA 106.25, QED 0.34
Compound (SMILES): Oc1ccc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2c1
InChIKey: HXKPZQRDFRBMGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 381.36, ALogP 5.76, HBA 4, HBD 2, PSA 58.04, QED 0.47
Compound (SMILES): O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: LHLVNOWGDADEKP-STONLHKKSA-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 338.32, ALogP 2.41, HBA 5, HBD 0, PSA 89.75, QED 0.48
Compound (SMILES): N#CCc1ccc(-n2cnc3cnc4ccc(C#Cc5cccnc5)cc4c32)cc1
InChIKey: MBIMERRBQGQJIO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 385.43, ALogP 4.43, HBA 5, HBD 0, PSA 67.39, QED 0.42
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(C(CC#N)CCc2ccccc2)n1
InChIKey: TXVCIAJSXHWQQZ-FOIFJWKZSA-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 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 461.57, ALogP 2.87, HBA 8, HBD 2, PSA 131.74, QED 0.42
Compound (SMILES): Cn1c2cc(C(=O)NCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: LFRLUVCEFWYSFT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.99, ALogP 4.07, HBA 6, HBD 3, PSA 103.67, QED 0.35
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)C(=O)N(C(C)C)C6)n3C)cccc2n1
InChIKey: RLYPJRVMOKDHBV-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 540.74, ALogP 5.29, HBA 7, HBD 0, PSA 67.15, QED 0.23
Compound (SMILES): CN(C)CCCOc1cc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2cc1O)C(=O)NC4=O
InChIKey: AISSWLUWNHBMFH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 463.92, ALogP 4.56, HBA 5, HBD 3, PSA 94.66, QED 0.29
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)C(=O)N(C)C6)n3C)cccc2n1
InChIKey: ITTGLZWHTWLHSG-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 512.68, ALogP 4.51, HBA 7, HBD 0, PSA 67.15, QED 0.28
Compound (SMILES): CCc1nc2cc3c(c(C)c2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: SVBOCVYSHIJYID-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 526.71, ALogP 5.93, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C)oc6c(C)c5CC4)n3C)cccc2n1
InChIKey: ACRMNEFOWLXFLY-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 512.68, ALogP 5.68, HBA 8, HBD 0, PSA 72.87, QED 0.21
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C7CC7)oc6cc5CC4)n3C)cccc2n1
InChIKey: YHBNNSZPKVUPMG-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 524.69, ALogP 5.94, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): O=C(Nc1ccc(-n2ccnc2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O
InChIKey: JIFBGZWWWVPYRY-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.43, ALogP 2.75, HBA 5, HBD 3, PSA 96.25, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)nc1)C1=C(O)CC(Cc2ccccc2)NC1=O
InChIKey: MOYSORPUDJFEQR-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.35, ALogP 2.98, HBA 4, HBD 3, PSA 91.32, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O
InChIKey: UIOUHBZSRHLNCJ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 405.5, ALogP 3.56, HBA 4, HBD 3, PSA 81.67, QED 0.66
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)s1
InChIKey: CSQHSUSXDWAPHD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 369.45, ALogP 4.67, HBA 6, HBD 2, PSA 89.03, QED 0.7
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)o1
InChIKey: DVVNNVIBJISNLW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.38, ALogP 4.2, HBA 6, HBD 2, PSA 102.17, QED 0.73
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: SINCREJZYIHLQD-KTKRTIGZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor by FRET assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 430.63, ALogP 6.46, HBA 3, HBD 3, PSA 78.43, QED 0.11
Compound (SMILES): Cc1cnc(-c2nnc(SCCCN3CCc4ccc5c(C)noc5c4CC3)n2C)cn1
InChIKey: CXSFVUWINAYILW-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.58, ALogP 3.61, HBA 9, HBD 0, PSA 85.76, QED 0.33
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6nc(C)sc6c5CC4)n3C)cccc2n1
InChIKey: JOZMHQIYXRYITJ-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 514.72, ALogP 5.84, HBA 8, HBD 0, PSA 59.73, QED 0.21
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4nc(C(C)(F)F)oc4c3CC2)n1C
InChIKey: YBTBFDQBPQHZEV-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 488.56, ALogP 4.61, HBA 9, HBD 0, PSA 86.01, QED 0.28
Compound (SMILES): CN1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)N(c2cccc3ccccc23)C1=O
InChIKey: IBLPGSPXWXVJAM-UYRXBGFRSA-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 395.42, ALogP 4.33, HBA 3, HBD 1, PSA 73.48, QED 0.41
Compound (SMILES): O=C1NC(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\c1ccccc1
InChIKey: OMBDJGNGMHDKGZ-NSIKDUERSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.18, ALogP 3.66, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): Cn1cc(/C=C2/C(=O)NC(=O)N(c3cccc4ccccc34)C2=O)c2ccccc21
InChIKey: OZSOIZBPXQYWQT-UYRXBGFRSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 395.42, ALogP 4, HBA 4, HBD 1, PSA 71.41, QED 0.41
Compound (SMILES): CC12C[C@@H](O)C(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@H]12
InChIKey: DPNKJFYQVAIRFI-CPLVZERVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 438.22, ALogP 1.58, HBA 5, HBD 1, PSA 90.63, QED 0.53
Compound (SMILES): CC12C[C@H](O)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@@H]12
InChIKey: DPNKJFYQVAIRFI-ZYJSHVEQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor in MDA453 cells
Measurement: Ki = 7.18 nM (pChEMBL 8.140000343322754)
Descriptors: MW 438.22, ALogP 1.58, HBA 5, HBD 1, PSA 90.63, QED 0.53
Compound (SMILES): O=c1cc(CCl)c2ccc(O)c(O)c2o1
InChIKey: DISLGKNXGGQKTE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 226.62, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): Cn1c2cc(S(=O)(=O)NCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: JTKRSNOIQXOETB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 553.04, ALogP 3.62, HBA 7, HBD 3, PSA 120.74, QED 0.31
Compound (SMILES): Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: PDTSLVFLOQNGHA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.51, ALogP 3.8, HBA 4, HBD 0, PSA 70.83, QED 0.64
Compound (SMILES): Cn1c2cc(S(=O)(=O)CCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: CAJABNJZFXQFQH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 552.05, ALogP 4.5, HBA 7, HBD 2, PSA 108.71, QED 0.34
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCN3CCOCC3)cc2n1CCO
InChIKey: RZCATXGDVMCPBZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 548.04, ALogP 4.35, HBA 7, HBD 3, PSA 104.03, QED 0.22
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCN3CCCC3)cc2n1CCO
InChIKey: YPVLFOPHFIUYRU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 532.04, ALogP 5.11, HBA 6, HBD 3, PSA 94.8, QED 0.22
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)(C)C)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: IKHRYIGPRIAKFA-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 > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 619.63, ALogP 7.12, HBA 8, HBD 0, PSA 72.87, QED 0.15
Compound (SMILES): CCc1nc2cc3c(cc2s1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3
InChIKey: JNTWHFOMVSHHKK-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.65, ALogP 4.53, HBA 9, HBD 0, PSA 72.87, QED 0.29
Compound (SMILES): CCc1nc2cc3c(c(Br)c2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: VYZFKCYKUBTWCJ-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 > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 591.58, ALogP 6.39, HBA 8, HBD 0, PSA 72.87, QED 0.16
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C)oc6c(Br)c5CC4)n3C)cccc2n1
InChIKey: UHZJBSJVGFOSSA-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 > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.55, ALogP 6.13, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6nc(C(C)C)oc6cc5CC4)n3C)cccc2n1
InChIKey: NRQJARQPULKWBG-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 526.71, ALogP 6.19, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCc3cc4nc(C(C)C)oc4cc3CC2)n1C
InChIKey: GKDLNLYIGUXYSK-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 = 10 nM (pChEMBL 8)
Descriptors: MW 466.61, ALogP 4.63, HBA 9, HBD 0, PSA 86.01, QED 0.29
Compound (SMILES): CCCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc24)n1C)CC3
InChIKey: UKHPZHQUPSAUMR-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 526.71, ALogP 6.02, HBA 8, HBD 0, PSA 72.87, QED 0.18
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O
InChIKey: XIPKSGUFWOYEAH-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 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 462.53, ALogP 3.4, HBA 5, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O
InChIKey: CSUNYHHUCBSUKR-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.46, ALogP 4.36, HBA 4, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O
InChIKey: XJLQZSCQHJFFRV-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 413.48, ALogP 4.31, HBA 4, HBD 4, PSA 90.46, QED 0.45