lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC
InChIKey: RGOURZFAYYUSIW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.46, ALogP 1.84, HBA 7, HBD 3, PSA 139.73, QED 0.44
Compound (SMILES): COc1cccc(CNC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: PZXZCCPWTANUAF-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.38, ALogP 1.32, HBA 6, HBD 3, PSA 130.5, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1
InChIKey: JDMABYGLZGGSTI-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.4, ALogP 1.33, HBA 7, HBD 3, PSA 139.73, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: QEWVRNJIYNQULS-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.38, ALogP 1.32, HBA 6, HBD 3, PSA 130.5, QED 0.61
Compound (SMILES): N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: BDLIABSIEVMXPU-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.34, ALogP 1.5, HBA 6, HBD 3, PSA 145.06, QED 0.65
Compound (SMILES): N#Cc1ccc(NC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: MCTCFDVBHSRTAO-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.34, ALogP 1.5, HBA 6, HBD 3, PSA 145.06, QED 0.65
Compound (SMILES): Cc1ccc(C)c(NC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: CUAXPFZAKSEGKE-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.38, ALogP 2.25, HBA 5, HBD 3, PSA 121.27, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1OC
InChIKey: GUPZXPIYEQEYMR-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.38, ALogP 1.65, HBA 7, HBD 3, PSA 139.73, QED 0.6
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIKey: FXEVWIKXYCOSOH-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.33, ALogP 1.36, HBA 7, HBD 3, PSA 139.73, QED 0.63
Compound (SMILES): Cc1ccc(C)c(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: NOEHWVSISATFED-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Competitive inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells using p-nitrophenyl phosphate as substrate by double reciprocal plot analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 375.41, ALogP 1.65, HBA 5, HBD 3, PSA 121.27, QED 0.63
Compound (SMILES): COc1cccc(CNC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1
InChIKey: AJTCZVBJSRIBCC-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 0.72, HBA 6, HBD 3, PSA 130.5, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: NMWYUDZNXKMCFT-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 0.72, HBA 6, HBD 3, PSA 130.5, QED 0.54
Compound (SMILES): N#Cc1ccc(NC(=O)CNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIKey: QYQCFFPPUYWMCZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of FLAG-tagged PLAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.36, ALogP 0.91, HBA 6, HBD 3, PSA 145.06, QED 0.61
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: HYMRCMPXDULDOD-PUCLRWMGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 705.95, ALogP 5.63, HBA 9, HBD 4, PSA 151.57, QED 0.1
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: ZCIGNRJZKPOIKD-KIGLDFBWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 776.04, ALogP 6, HBA 10, HBD 3, PSA 138.02, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cn(C)cn2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: DKJJHJFCGCQNOZ-MCQSSSDPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 757, ALogP 6.25, HBA 10, HBD 3, PSA 143.37, QED 0.1
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: MNHOXZBSLMSIDR-QYDYLWNGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 692.91, ALogP 5.27, HBA 9, HBD 4, PSA 145.78, QED 0.12
Compound (SMILES): CC(=O)NCC[C@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIKey: KBZPKTMYSVUUNF-JHFJJOSTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 747.99, ALogP 5.8, HBA 9, HBD 4, PSA 154.65, QED 0.09
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: SBBZCSSPXOWAMS-RRURFNPQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 742.97, ALogP 6.24, HBA 9, HBD 4, PSA 154.23, QED 0.08
Compound (SMILES): COC(=O)C(CCC(=O)N(C)CCCc1nc2ccccc2[nH]1)(c1ccc(Br)cc1)C(C)C
InChIKey: GLOKEGVIMFVYSX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel subunit alpha-1G (unknown origin) expressed in HEK293 cells assessed as inactivation of channel current at holding potential of 30 to 100mV by whole-cell patch clamp method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 514.46, ALogP 5.26, HBA 4, HBD 1, PSA 75.29, QED 0.37
Compound (SMILES): COC(=O)C(CCC(=O)N1CCN(c2ccccc2OC)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: DYXWAEVVVRIZRB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel subunit alpha-1G (unknown origin) expressed in HEK293 cells assessed as inactivation of channel current at holding potential of 30 to 100mV by whole-cell patch clamp method
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 517.46, ALogP 4.65, HBA 5, HBD 0, PSA 59.08, QED 0.48
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(CC)c3ccccc3)cc2n1C
InChIKey: KEDCDYJNIWOZOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 544.7, ALogP 7.97, HBA 3, HBD 2, PSA 71.33, QED 0.19
Compound (SMILES): CCCc1[nH]c2cc(C(=O)NC(CC)c3ccccc3)ccc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ZSCMQESHVHEFHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 530.67, ALogP 7.96, HBA 2, HBD 3, PSA 82.19, QED 0.17
Compound (SMILES): CCCc1c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2cc(C(=O)NC(CC)c3ccccc3)ccc2n1OC
InChIKey: WBYXTLLOSMQQLU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 560.69, ALogP 7.49, HBA 4, HBD 2, PSA 80.56, QED 0.18
Compound (SMILES): CCCc1[nH]c2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HQQXSUYKGASMSB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 530.67, ALogP 7.96, HBA 2, HBD 3, PSA 82.19, QED 0.17
Compound (SMILES): CCCc1nn2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SXSCBQOACQHSSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 531.66, ALogP 7.12, HBA 4, HBD 2, PSA 83.7, QED 0.2
Compound (SMILES): CCCc1nn2ccc(-c3nc4ccccc4n3CCC)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MQQYKWVMSLKOLR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 528.66, ALogP 7.67, HBA 5, HBD 1, PSA 72.42, QED 0.21
Compound (SMILES): CCCc1nn2ccc(-c3nc4ccccc4n3CCC)cc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QQDQFMDOSNUTKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 552.69, ALogP 7.15, HBA 7, HBD 1, PSA 89.58, QED 0.21
Compound (SMILES): CCCn1nc2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HXPLAMBXLGASEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha expressed in CV-1 cells by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.66, ALogP 7.28, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CCCc1nn2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NYTRIMDNZMDDMC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 555.69, ALogP 6.61, HBA 6, HBD 2, PSA 100.86, QED 0.2
Compound (SMILES): CCCCn1c(-c2ccc3nn(CCC)c(Cc4ccc(-c5ccccc5C(=O)O)cc4)c3c2)nc2ccccc21
InChIKey: GNXIZFQKYVDFSR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in CV-1 cells by reporter gene assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 542.68, ALogP 8.22, HBA 5, HBD 1, PSA 72.94, QED 0.19
Compound (SMILES): CCCCn1c(-c2ccc3nn(CCC)c(Cc4ccc(-c5ccccc5-c5nn[nH]n5)cc4)c3c2)nc2ccccc21
InChIKey: XRXMDDDFTLKJHL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO cells measured after overnight incubation by luciferase reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 566.71, ALogP 7.7, HBA 7, HBD 1, PSA 90.1, QED 0.18
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(c3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: YKIBGXJWZQFGCV-NYVIBIJCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 544.62, ALogP 3.66, HBA 6, HBD 1, PSA 66.93, QED 0.62
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(C)=O)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: GWJQKCCJHXUFOR-BNNBCVFRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 510.56, ALogP 2.01, HBA 6, HBD 1, PSA 84, QED 0.67
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)/C=C/c3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: YERUGZMUTOOIMT-NHRRVRGUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 598.67, ALogP 3.7, HBA 6, HBD 1, PSA 84, QED 0.51
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)/C=C/C(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: RBPWWKWEALRORD-WHRGNPDBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 578.68, ALogP 3.59, HBA 6, HBD 1, PSA 84, QED 0.54
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)C#CC3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: XZFMIXOYYQQSNY-CRLZEWBKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 560.62, ALogP 2.4, HBA 6, HBD 1, PSA 84, QED 0.57
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)CCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: DJUIYVXFWSULEG-XLKBSGHASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to CCR2 receptor (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 600.68, ALogP 3.62, HBA 6, HBD 1, PSA 84, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2ccn(Cc3ccc(Cl)cc3)c(=O)c2O)CC1
InChIKey: UPJZLOCUUOIMNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: ELISA Assay: ELISA assay using VEGF.
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 433.94, ALogP 3.31, HBA 6, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): O=C1Nc2ccc3c(oc4ccccc43)c2/C1=N/Nc1ccncc1
InChIKey: MOPDJAFDQOXVKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of full-length ZAP70 (unknown origin) by radioactive ATP method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.33, ALogP 3.75, HBA 5, HBD 2, PSA 79.52, QED 0.55
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccccc2Cl)o1
InChIKey: IJEIOYCUDMECBQ-FOWTUZBSSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of full-length ZAP70 (unknown origin) by radioactive ATP method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.79, ALogP 4.06, HBA 3, HBD 1, PSA 62.55, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc(N3CCOCC3)c3nc[nH]c3n2)cc1OC
InChIKey: HQTWCSJFLUYOJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of full-length ZAP70 (unknown origin) by radioactive ATP method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 356.39, ALogP 1.95, HBA 8, HBD 2, PSA 97.42, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)C2)cc1
InChIKey: CAACSNUDGOKSHH-CPJSRVTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 640.52, ALogP 4.68, HBA 5, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)c3c(Cl)cccc3Cl)C2)cc1
InChIKey: VGFHYHXWGFFJRM-CPJSRVTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 640.52, ALogP 4.68, HBA 5, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)Cc3ccccc3)C(=O)O)C2)cc1
InChIKey: BRGYYPBOMLRWHG-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 585.66, ALogP 3.31, HBA 5, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)Cc3ccccc3)C2)cc1
InChIKey: HAQDQKGZJSHMBY-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 585.66, ALogP 3.31, HBA 5, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)OCc3ccccc3)C2)cc1
InChIKey: USLFDYQLABGSQH-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.65, ALogP 3.73, HBA 6, HBD 4, PSA 154.14, QED 0.25
Compound (SMILES): Brc1ccc2nc3cc(Nc4ccccc4)ncn3c2c1
InChIKey: NXOVFROFMLIDMP-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 339.2, ALogP 4.39, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3nc4ccc(Br)cc4n3cn2)cc1
InChIKey: LXFDDRLDJDMVTP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK L1196M mutant (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.21, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.54
Compound (SMILES): Clc1cncc2nc3ccc(Br)cc3n12
InChIKey: UAWTVJRTWPWHGR-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 282.53, ALogP 3.3, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc5cncc(-c6ccc(N7CCN(C)CC7)cc6)n5c4c3)cc2)CC1
InChIKey: KQFFSSYWPVJGFN-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 517.68, ALogP 4.72, HBA 7, HBD 0, PSA 43.15, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc3nc4cncc(/C=C/c5ccccc5)n4c3c2)cc1
InChIKey: KYRYNOGFQDOUCA-YRNVUSSQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK L1196M mutant (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 377.45, ALogP 5.73, HBA 4, HBD 0, PSA 39.42, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccc(I)cc1)CC2
InChIKey: DMOZXVVVBNCPLW-PKLMIRHRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1cccc(I)c1)CC2
InChIKey: YQZZGWRXVUXVCC-PKLMIRHRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1I)CC2
InChIKey: HFCWEPPDBZXYEG-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(I)cc3)CC1)CC2
InChIKey: FVHZJJVJUCEXMZ-FSRHSHDFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 450.32, ALogP 3.51, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(I)cc3)CC1)CC2
InChIKey: YNLXAVVGSZRKMZ-ZMBIFBSDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 493.39, ALogP 3.1, HBA 5, HBD 2, PSA 47.97, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccc(OCCCCF)cc1)CC2
InChIKey: KUVBELKHWOCLLE-VEIFNGETSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 359.44, ALogP 4, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1OCCCCF)CC2
InChIKey: VVDXCOWMJWSXIU-FSRHSHDFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 359.44, ALogP 4, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(OCCF)cc3)CC1)CC2
InChIKey: UDGXPUPRQPDOED-ZMBIFBSDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 386.47, ALogP 3.26, HBA 5, HBD 1, PSA 45.17, QED 0.83
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(OCCF)cc3)CC1)CC2
InChIKey: RZVJHWFWMXWRBD-GNAFDRTKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 429.54, ALogP 2.85, HBA 6, HBD 2, PSA 57.2, QED 0.6
Compound (SMILES): CCCCCCNC[C@H]1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: GCAJXYRTVDUMNQ-XFULWGLBSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 263.38, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-PBVYKCSPSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclinB (unknown origin)
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC/C=C/CNC(=N)N)C(C)C
InChIKey: PRKRCMZHFKTMTR-OKTZHENNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1006.35
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: UFNWIBYSOUCSGW-FVMQRRFMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1027.37
Compound (SMILES): CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)O
InChIKey: HIVUMAXJGBETMO-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in neutrophils assessed as inhibition of 5-oxo-ETE-induced cell migration after 2 hrs by hematoxylin/chromotrope 2R staining-based microscopic analysis
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.88, ALogP 5.56, HBA 3, HBD 1, PSA 59.3, QED 0.59
Compound (SMILES): CCCCCCc1c(C(=O)CC(C)CC(=O)O)c2cc(Cl)ccc2n1C
InChIKey: XDSPQHGHALVRAI-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in neutrophils assessed as inhibition of 5-oxo-ETE-induced cell migration after 2 hrs by hematoxylin/chromotrope 2R staining-based microscopic analysis
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 377.91, ALogP 5.64, HBA 3, HBD 1, PSA 59.3, QED 0.43
Compound (SMILES): COc1cc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc(OC)c1
InChIKey: DDLUGPZFSDJARE-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.43, ALogP 3.54, HBA 8, HBD 1, PSA 102.06, QED 0.71
Compound (SMILES): COc1cc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc(OC)c1OC
InChIKey: YNDJCUZGIVBCGR-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.46, ALogP 3.55, HBA 9, HBD 1, PSA 111.29, QED 0.64
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCNCC2)cc1
InChIKey: XYIZTXDBTWCXGG-GGAORHGYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Competitive inhibition of human APC using S-2366 as substrate
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 500.64, ALogP 1.08, HBA 6, HBD 7, PSA 169.43, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(CC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: LKAXVNXNVWIUAI-WTQRLHSKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 514.67, ALogP 1.47, HBA 6, HBD 7, PSA 169.43, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: QFGNPOOZZWIFBN-XMMISQBUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of human coagulation factor 10a using S-2765 as substrate
Measurement: Ki > 43000 nM (pChEMBL 4.367000102996826)
Descriptors: MW 528.7, ALogP 1.86, HBA 6, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@H](N)CC2CCCCC2)cc1
InChIKey: NXHJFYOXCGFBSY-WTQRLHSKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.66, ALogP 2.15, HBA 5, HBD 6, PSA 146.12, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: NQOZAZOXRQVRQX-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 507.64, ALogP 2.33, HBA 5, HBD 6, PSA 157.4, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: POKJOCMEXOIRCT-IZLXSDGUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 557.7, ALogP 3.48, HBA 5, HBD 6, PSA 157.4, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: LODHLSDCVURQKQ-IZLXSDGUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 557.7, ALogP 3.48, HBA 5, HBD 6, PSA 157.4, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: DEEHPLDVAKJVIC-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 523.63, ALogP 2.03, HBA 6, HBD 7, PSA 177.63, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: CHAFCBBAYJKFNL-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 522.65, ALogP 1.91, HBA 6, HBD 7, PSA 183.42, QED 0.12
Compound (SMILES): N#Cc1ccc(CC(NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C(=O)NCc2ccc(C(=N)N)cc2)cc1
InChIKey: GTJQDJZYKORQCQ-IKOFQBKESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 532.65, ALogP 2.2, HBA 6, HBD 6, PSA 181.19, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(Cc2ccc(CN)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: WQCBMVXDJHPOBD-IKOFQBKESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 536.68, ALogP 1.79, HBA 6, HBD 7, PSA 183.42, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: WDJIHZCWTLEDHQ-VQTJNVASSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 516.65, ALogP 0.35, HBA 6, HBD 9, PSA 219.3, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](N)C1CCCCC1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: RATKUIDPANMWSA-ZWKOTPCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 444.58, ALogP 0.24, HBA 5, HBD 8, PSA 195.99, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NCCC(=O)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: HBSORMIZGCNHGO-LEWJYISDSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Competitive inhibition of human APC using S-2366 as substrate
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 530.67, ALogP 0.74, HBA 6, HBD 9, PSA 219.3, QED 0.08
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CC2CCCN2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: DWOQERKVOXNSSI-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 500.64, ALogP 1.23, HBA 6, HBD 7, PSA 169.43, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIKey: YZVUEWHNJVXMMY-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.4, ALogP 3.21, HBA 6, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: AFQFTGMILSTZMM-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 362.34, ALogP 4.34, HBA 5, HBD 1, PSA 102.45, QED 0.3
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc(O)c([N+](=O)[O-])c1)C1CC=CC21
InChIKey: GQCJWYDFODGKMZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 352.35, ALogP 3.83, HBA 5, HBD 3, PSA 112.7, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIKey: CUEWOYAEVHHUTJ-XVNBXDOJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): O=C(O)C1Nc2ccc(Cl)cc2C2C=CCC12
InChIKey: XQVYWCCDLAHPNJ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of full-length 6His/GST-tagged recombinant human CDC25B using OMFP as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.7, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: JOZNTJPBSFTJGV-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 299.36, ALogP 3.55, HBA 6, HBD 4, PSA 91.4, QED 0.44
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: CBGWCLUHHSTLLQ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)NC3=O)o2)cc1
InChIKey: YFJDSQQSNYMVOP-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.4, ALogP 3.22, HBA 6, HBD 1, PSA 68.54, QED 0.52
Compound (SMILES): O=c1c([N+](=O)[O-])c(Cl)c2ccccc2n1Cc1ccccc1
InChIKey: LPQZIJMSKXXKMU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 314.73, ALogP 3.61, HBA 4, HBD 0, PSA 65.14, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: CXQWHHBXWSSEMB-MDZDMXLPSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 323.37, ALogP 4.49, HBA 4, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)c1
InChIKey: XZEKMADIXHRQMG-SFQUDFHCSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: CBMKMDVBNRIOAA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 383.02, ALogP 3.1, HBA 5, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: LWFHKGBDMPFXCS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 417.38, ALogP 3.35, HBA 6, HBD 2, PSA 129.85, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(O)c3ncccc23)cc1
InChIKey: OCXFJDVCUIFSSJ-RGVLZGJSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 V617F mutant in human SET2 cells assessed as inhibition of STAT5 phosphorylation after 24 hrs by Western blotting analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2ccn(C)c2n1)c1ncc(F)cn1
InChIKey: IGCWHAZMGYJLQW-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of Jak1 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 367.39, ALogP 2.55, HBA 9, HBD 2, PSA 98.37, QED 0.56
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2ccn(C3CC3)c2n1)c1ncc(F)cn1
InChIKey: MXIBMXWJAOYHPZ-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of Jak1 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 393.43, ALogP 3.35, HBA 9, HBD 2, PSA 98.37, QED 0.52