lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: VTRSUFSXBGKQLT-PXEKDMMSSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.133 nM (pChEMBL 9.880000114440918)
Descriptors: MW 4096.89
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: LNILZCFUNKQKGB-QJNWWCANSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.983 nM (pChEMBL 9.010000228881836)
Descriptors: MW 4027.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: XZWJCUBBBUYBFD-WPUBMIOLSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.152 nM (pChEMBL 9.819999694824219)
Descriptors: MW 4082.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: NRITUABLUPPUBX-CINJXCJGSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.197 nM (pChEMBL 9.710000038146973)
Descriptors: MW 4055.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: AKYAMZCAYBDMOW-GZAJEZAUSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 4055.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: NAWHDDMQVAJNNL-AVUMVKDCSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibition of potassium currents after 10 mins by IonWorks Quattro patch clamp electrophysiology assay
Measurement: IC50 = 0.267 nM (pChEMBL 9.569999694824219)
Descriptors: MW 3970.72
Compound (SMILES): C=CCC1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O
InChIKey: IPGJULBBZTXANY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.44, ALogP 5.24, HBA 3, HBD 0, PSA 22, QED 0.61
Compound (SMILES): CCC1(c2ccc3ccccc3c2)Sc2ccccc2-n2cccc2C1=O
InChIKey: WNDYGGFIIJJXGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 369.49, ALogP 6.22, HBA 3, HBD 0, PSA 22, QED 0.42
Compound (SMILES): CC[C@@H]1C(=O)Nc2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: ZUABLHLALIWUPH-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 507.64, ALogP 3.53, HBA 8, HBD 3, PSA 111.72, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(CC)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: KHVSTZSCKUIMFH-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 535.69, ALogP 3.95, HBA 8, HBD 2, PSA 102.93, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(C(C)C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: UIVFXESKAIRNPQ-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 549.72, ALogP 4.34, HBA 8, HBD 2, PSA 102.93, QED 0.5
Compound (SMILES): CC[C@@H]1C(=O)N(CC(C)C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: BUKYAUYZJGAKES-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 563.75, ALogP 4.58, HBA 8, HBD 2, PSA 102.93, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(Cc2ccccc2)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: UIBUDYQWIUKWNI-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 597.76, ALogP 5.13, HBA 8, HBD 2, PSA 102.93, QED 0.35
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(=O)N2C
InChIKey: BWKCRAURLKJCJQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.61, ALogP 2.78, HBA 8, HBD 2, PSA 102.93, QED 0.63
Compound (SMILES): CC[C@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-QFIPXVFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIKey: PHDAIHPODSWMSQ-MGBGTMOVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 659.84, ALogP 5.96, HBA 8, HBD 2, PSA 102.93, QED 0.22
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1CC(C)C
InChIKey: RZFGZSWFNYQBMG-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 509.66, ALogP 3.27, HBA 8, HBD 2, PSA 102.93, QED 0.56
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(Br)c1
InChIKey: RCDQFASKGQECOZ-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 622.57, ALogP 4.58, HBA 8, HBD 2, PSA 102.93, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1
InChIKey: MOIBHLHUAXJLCW-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 491.64, ALogP 3.55, HBA 7, HBD 2, PSA 93.7, QED 0.64
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(OC)c3)nc2N1C1CCCC1
InChIKey: PTCKKLKSUNCGCE-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3F)nc2N1C1CCCC1
InChIKey: MUHYKHSHQZOTCJ-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 509.63, ALogP 3.69, HBA 7, HBD 2, PSA 93.7, QED 0.61
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OCC(C)C)nc2N1C1CCCC1
InChIKey: ZGZYRKVUCUHVCM-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 563.75, ALogP 4.58, HBA 8, HBD 2, PSA 102.93, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OCc3ccccc3)nc2N1C1CCCC1
InChIKey: NJCXJMGQBLIWBL-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 597.76, ALogP 5.13, HBA 8, HBD 2, PSA 102.93, QED 0.35
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
InChIKey: OTKIKJDBYKBEOE-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 575.76, ALogP 4.87, HBA 8, HBD 2, PSA 102.93, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Oc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: MLSIWMLVUIWYLH-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) expressed in Escherichia coli BL21 after 1 hr by proprietary competition assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 522.65, ALogP 3.61, HBA 8, HBD 1, PSA 100.13, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCCOc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)n3cc(nn3)COc3ccc(cc3)C[C@@H](NS(=O)(=O)C3CC3)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]1C2)C(C)(C)C
InChIKey: MLQVQPMTZJBGEY-VGEDNRJQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP BIR3 domain (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1555.91
Compound (SMILES): CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIKey: DHKFOIHIUYFSOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length PAK1 (unknown origin) assessed s reduction in substrate phosphorylation using peptide as substrate by FRET based Z-LYTE kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 513.4, ALogP 5.08, HBA 7, HBD 2, PSA 75.08, QED 0.39
Compound (SMILES): CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: DHUJCQOUWQMVCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 558.11, ALogP 5.75, HBA 9, HBD 1, PSA 79.18, QED 0.28
Compound (SMILES): CN1CCN(C2=Nc3cc(F)ccc3Nc3ccc(F)cc32)CC1
InChIKey: PYSIAKZWZJNMNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of recombinant human muscarinic M1 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 328.37, ALogP 3.35, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): CN1CCN(C2=Nc3cc(F)ccc3N(C)c3ccc(Cl)cc32)CC1
InChIKey: DGBFDSJYMVTWOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.85, ALogP 3.89, HBA 4, HBD 0, PSA 22.08, QED 0.71
Compound (SMILES): CCN1c2ccc(F)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: NQBRFDSRSGHBBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQU5
Assay: Binding affinity to PAK6 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 372.88, ALogP 4.28, HBA 4, HBD 0, PSA 22.08, QED 0.75
Compound (SMILES): c1ccc(CCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1
InChIKey: GXCYQPSYQZATNO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 318.46, ALogP 4.98, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): c1ccc2c(C3CCN(CCCC4CCCCC4)CC3)c[nH]c2c1
InChIKey: VACBBIDSGAQSQH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 324.51, ALogP 5.71, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CN(C)CCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: VZCMLZORAXOORE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 285.43, ALogP 3.3, HBA 2, HBD 1, PSA 22.27, QED 0.91
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: UZPJXXDTHSFGPR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 387.48, ALogP 4.03, HBA 3, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): c1ccc2c(C3CCN(CCCn4cccc4)CC3)c[nH]c2c1
InChIKey: RMTLXPZRUYAFBY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 307.44, ALogP 4.24, HBA 2, HBD 1, PSA 23.96, QED 0.75
Compound (SMILES): c1ccc2c(c1)CCN2CCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: MFDYWYJOGOJHIF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 359.52, ALogP 4.8, HBA 2, HBD 1, PSA 22.27, QED 0.71
Compound (SMILES): c1ccc2c(c1)CN(CCCN1CCC(c3c[nH]c4ccccc34)CC1)C2
InChIKey: AVXYZHOVWRYDSQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 359.52, ALogP 4.75, HBA 2, HBD 1, PSA 22.27, QED 0.71
Compound (SMILES): c1ccc(C2CCN(CCCN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1
InChIKey: ISYLIFCBVIUBEZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.6, ALogP 5.62, HBA 2, HBD 1, PSA 22.27, QED 0.58
Compound (SMILES): c1ccc2c(c1)CCN(CCCN1CCC(c3c[nH]c4ccccc34)CC1)C2
InChIKey: ZHWKHPROAGMAEB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 373.54, ALogP 4.8, HBA 2, HBD 1, PSA 22.27, QED 0.69
Compound (SMILES): Fc1ccc2c(C3CCN(CCCN4CCc5ccccc5C4)CC3)c[nH]c2c1
InChIKey: IVAFCEYIMKCAJY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 391.53, ALogP 4.93, HBA 2, HBD 1, PSA 22.27, QED 0.67
Compound (SMILES): O=C(O)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: LYILZTQKEIMJDW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 568.04, ALogP 8.16, HBA 3, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): CC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1
InChIKey: YZWZMPWHXSZLBQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 423.43, ALogP 5.22, HBA 4, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): CC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1
InChIKey: XRYDEEKHRNPJOZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 439.43, ALogP 4.93, HBA 5, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(CCCC(=O)O)cc1
InChIKey: PTXMDACWAPJTCX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 438.44, ALogP 5.65, HBA 4, HBD 1, PSA 72.83, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(CCCCC(=O)O)cc1
InChIKey: XYKQZXFLXTYSNL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 452.47, ALogP 6.04, HBA 4, HBD 1, PSA 72.83, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(CCCCCC(=O)O)cc1
InChIKey: COOJONBYPNAJKZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 466.5, ALogP 6.43, HBA 4, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): CN(C(=O)CCC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1
InChIKey: DADPDBYTRYZWJQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 481.47, ALogP 5.07, HBA 5, HBD 1, PSA 93.14, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: WSDHOXPMNXZHTN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 472.46, ALogP 6.6, HBA 4, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: PQWDHMJJNVMINS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRbeta/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.46, ALogP 6.6, HBA 4, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(Cl)ccc21
InChIKey: GKEGWJJRPYLMOW-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PAK 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQU5
Assay: Binding affinity to PAK6 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 458.97, ALogP 5.63, HBA 5, HBD 1, PSA 57.17, QED 0.63
Compound (SMILES): CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C(=O)NC(C)(C)C)C2)c2cc(Cl)ccc21
InChIKey: NIVBGOGCJSMNMG-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to PAK4 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 457.98, ALogP 5.2, HBA 4, HBD 2, PSA 59.97, QED 0.65
Compound (SMILES): CC(C)NC(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1
InChIKey: OINGHOPGNMYCAB-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of recombinant human muscarinic M1 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.93, ALogP 5.06, HBA 4, HBD 2, PSA 59.97, QED 0.64
Compound (SMILES): O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1
InChIKey: WYXKKFORWNIOFC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of phosphatase activity of human CDC14A using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.37, ALogP 3.44, HBA 5, HBD 4, PSA 141.67, QED 0.2
Compound (SMILES): O=C(Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: UNNZCNDZZKUQJC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of phosphatase activity of human CDC14A using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.57, ALogP 4.5, HBA 5, HBD 4, PSA 141.67, QED 0.21
Compound (SMILES): CC(C)c1ccc(NC(=O)C(=O)Nc2ccc(NC(=O)C(c3ccccc3)S(=O)(=O)O)cc2)cc1
InChIKey: YIYXIVBATWWRQJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of phosphatase activity of human CDC14A using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.56, ALogP 3.95, HBA 5, HBD 4, PSA 141.67, QED 0.29
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)co2)cc1
InChIKey: QIDLJORWVUUVQG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.32, ALogP 4.62, HBA 5, HBD 1, PSA 89.27, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2csc(-c3cc(Cl)ccc3Cl)n2)cc1
InChIKey: IHVZATHJJJDWME-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.39, ALogP 5.09, HBA 5, HBD 1, PSA 76.13, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(Cl)ccc3Cl)cs2)cc1
InChIKey: LMUCTLCSRBUZEH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.4, ALogP 5.7, HBA 4, HBD 1, PSA 63.24, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ncc(-c3cc(Cl)ccc3Cl)s2)cc1
InChIKey: LTCJRWAYCKKPMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.39, ALogP 5.09, HBA 5, HBD 1, PSA 76.13, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cc(Cl)ccc3Cl)s2)cc1
InChIKey: FKZIPSRWDGTZMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.4, ALogP 5.7, HBA 4, HBD 1, PSA 63.24, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)s2)cc1
InChIKey: ZSQNJKHJQQVJNE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.38, ALogP 4.49, HBA 6, HBD 1, PSA 89.02, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cccc(-c3cc(Cl)ccc3Cl)n2)cc1
InChIKey: YOZLJGIPUBUDKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.36, ALogP 5.03, HBA 4, HBD 1, PSA 76.13, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cc(Cl)ccc3Cl)cc2)cc1
InChIKey: JWDQSDWAKOULKG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.37, ALogP 5.64, HBA 3, HBD 1, PSA 63.24, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: UXUPBUCXNCYZRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 379.48, ALogP 4.33, HBA 3, HBD 1, PSA 63.24, QED 0.69
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3)c(Cl)c2)cc1
InChIKey: YGCUVYQCXBRDTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.93, ALogP 4.98, HBA 3, HBD 1, PSA 63.24, QED 0.62
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3Cl)c(Cl)c2)cc1
InChIKey: DBYNLFRSPSIIBZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.37, ALogP 5.64, HBA 3, HBD 1, PSA 63.24, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3C(F)(F)F)c(Cl)c2)cc1
InChIKey: WYXIDCLTNIMPSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 481.92, ALogP 6, HBA 3, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(C)C)c(Cl)c2)cc1
InChIKey: VAMQVTOPCQAQPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.01, ALogP 5.77, HBA 4, HBD 1, PSA 72.47, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3CN(C)C)c(Cl)c2)cc1
InChIKey: NFWPLPYNSAAUCK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.02, ALogP 5.04, HBA 4, HBD 1, PSA 66.48, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ncccc3C(F)(F)F)c(Cl)c2)cc1
InChIKey: DCVRNUMZJBWODS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 482.91, ALogP 5.4, HBA 4, HBD 1, PSA 76.13, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3cccn3C)c(Cl)c2)cc1
InChIKey: UABJQNSKENXCGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.93, ALogP 4.32, HBA 4, HBD 1, PSA 68.17, QED 0.65
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)cc2)cc1
InChIKey: ZDNDRZPOANVXSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.48, ALogP 5.23, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)nc2)cc1
InChIKey: VCPYVYMWDIXKGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 464.47, ALogP 4.62, HBA 5, HBD 1, PSA 85.36, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(C)c2)cc1
InChIKey: NXEXQDBKKMWWNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.5, ALogP 5.54, HBA 4, HBD 1, PSA 72.47, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(C(F)(F)F)c2)cc1
InChIKey: FTSBTPYCCUFNSY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 531.47, ALogP 6.25, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(C(C)=O)c2)cc1
InChIKey: CDZLQZCOVQGPJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.51, ALogP 5.43, HBA 5, HBD 1, PSA 89.54, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(C(=O)O)c2)cc1
InChIKey: ASDLZNFKCYCIDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 507.49, ALogP 4.93, HBA 5, HBD 2, PSA 109.77, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccno3)c2)cc1
InChIKey: DJTMEDMHVYCFLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 530.52, ALogP 5.88, HBA 6, HBD 1, PSA 98.5, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cncnc3)c2)cc1
InChIKey: CBUXLPSQJWLZSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.55, ALogP 5.68, HBA 6, HBD 1, PSA 98.25, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(C#N)c2)cc1
InChIKey: HICJFVXIVAPBCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 522.93, ALogP 5.75, HBA 5, HBD 1, PSA 96.26, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(C)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: WTWORGXHRHOEOZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 511.95, ALogP 6.19, HBA 4, HBD 1, PSA 72.47, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: CEICQMBWAQAIQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 coactivator peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 532.37, ALogP 6.53, HBA 4, HBD 1, PSA 72.47, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: AKJULTWNHWSAFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.34, ALogP 6.14, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: AKFFIFIKNLSXSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 519.33, ALogP 5.39, HBA 4, HBD 2, PSA 98.49, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3C#N)c(Cl)c2)cc1
InChIKey: HSMRIKYXWHIFAO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 473.38, ALogP 5.51, HBA 4, HBD 1, PSA 87.03, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(F)cc3C#N)c(Cl)c2)cc1
InChIKey: SUUIYGODKVFFQU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.37, ALogP 5.65, HBA 4, HBD 1, PSA 87.03, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(Cl)cc3OC(F)(F)F)c(F)c2)cc1
InChIKey: FBVPJVSZQMYSKP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 501.89, ALogP 5.63, HBA 4, HBD 1, PSA 72.47, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)ccc1-c1ccc(Cl)cc1OC(F)(F)F
InChIKey: MCLXSSCQIXWMBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 497.92, ALogP 5.8, HBA 4, HBD 1, PSA 72.47, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(Cl)cc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: JSVDGUNSFOGAEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.34, ALogP 6.14, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(Cl)cc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: KRJVKFMDNSDUEQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 532.37, ALogP 6.53, HBA 4, HBD 1, PSA 72.47, QED 0.38
Compound (SMILES): NS(=O)(=O)ONC(=O)OCc1ccccc1
InChIKey: GUJZEGLJDZAUGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 246.24, ALogP 0.05, HBA 5, HBD 2, PSA 107.72, QED 0.73
Compound (SMILES): NOS(=O)(=O)NC(=O)OCc1ccccc1
InChIKey: TXHBEDSSJFOOPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 246.24, ALogP 0.05, HBA 6, HBD 2, PSA 107.72, QED 0.73
Compound (SMILES): CC(=O)OC[C@H]1OC(NS(=O)(=O)ON)C=C[C@@H]1OC(C)=O
InChIKey: CRUYXMZMQKLMJW-QIIDTADFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 324.31, ALogP -1.51, HBA 9, HBD 2, PSA 143.25, QED 0.34
Compound (SMILES): CC(=O)OC[C@H]1OC(NS(=O)(=O)ON)C=C[C@H]1OC(C)=O
InChIKey: CRUYXMZMQKLMJW-MGRQHWMJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 324.31, ALogP -1.51, HBA 9, HBD 2, PSA 143.25, QED 0.34
Compound (SMILES): CC(=O)O[C@H]1C=CC(NS(=O)(=O)ON)OC1
InChIKey: KGAWISYQCSARQK-PKPIPKONSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 252.25, ALogP -1.44, HBA 7, HBD 2, PSA 116.95, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]1C=CC(NS(=O)(=O)ON)OC1
InChIKey: KGAWISYQCSARQK-ULUSZKPHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 252.25, ALogP -1.44, HBA 7, HBD 2, PSA 116.95, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]1C=CC(NS(=O)(=O)ON)O[C@H]1C
InChIKey: HTBWGIVJFMXHKP-LSBSRIOGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 266.27, ALogP -1.06, HBA 7, HBD 2, PSA 116.95, QED 0.38
Compound (SMILES): NOS(=O)(=O)NC1C=C[C@H](O)[C@@H](CO)O1
InChIKey: LPNRCTNMIYFOQG-YRZWDFBDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 240.24, ALogP -2.65, HBA 7, HBD 4, PSA 131.11, QED 0.31
Compound (SMILES): NOS(=O)(=O)NC1C=C[C@@H](O)[C@@H](CO)O1
InChIKey: LPNRCTNMIYFOQG-QYRBDRAASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 240.24, ALogP -2.65, HBA 7, HBD 4, PSA 131.11, QED 0.31
Compound (SMILES): NOS(=O)(=O)NC1C=C[C@H](O)CO1
InChIKey: JGUXCVYNAUAHEG-ROLXFIACSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 210.21, ALogP -2.02, HBA 6, HBD 3, PSA 110.88, QED 0.37
Compound (SMILES): NOS(=O)(=O)NC1C=C[C@@H](O)CO1
InChIKey: JGUXCVYNAUAHEG-CNZKWPKMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 210.21, ALogP -2.02, HBA 6, HBD 3, PSA 110.88, QED 0.37
Compound (SMILES): C[C@@H]1OC(NS(=O)(=O)ON)C=C[C@H]1O
InChIKey: BLMASEQRUOGVSB-YRZWDFBDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 224.24, ALogP -1.63, HBA 6, HBD 3, PSA 110.88, QED 0.39